Unbiased reduced density matrices and electronic properties from full configuration interaction quantum Monte Carlo.

PubMed

Overy, Catherine; Booth, George H; Blunt, N S; Shepherd, James J; Cleland, Deidre; Alavi, Ali

2014-12-28

Properties that are necessarily formulated within pure (symmetric) expectation values are difficult to calculate for projector quantum Monte Carlo approaches, but are critical in order to compute many of the important observable properties of electronic systems. Here, we investigate an approach for the sampling of unbiased reduced density matrices within the full configuration interaction quantum Monte Carlo dynamic, which requires only small computational overheads. This is achieved via an independent replica population of walkers in the dynamic, sampled alongside the original population. The resulting reduced density matrices are free from systematic error (beyond those present via constraints on the dynamic itself) and can be used to compute a variety of expectation values and properties, with rapid convergence to an exact limit. A quasi-variational energy estimate derived from these density matrices is proposed as an accurate alternative to the projected estimator for multiconfigurational wavefunctions, while its variational property could potentially lend itself to accurate extrapolation approaches in larger systems.

Unbiased reduced density matrices and electronic properties from full configuration interaction quantum Monte Carlo

DOE Office of Scientific and Technical Information (OSTI.GOV)

Overy, Catherine; Blunt, N. S.; Shepherd, James J.

2014-12-28

Properties that are necessarily formulated within pure (symmetric) expectation values are difficult to calculate for projector quantum Monte Carlo approaches, but are critical in order to compute many of the important observable properties of electronic systems. Here, we investigate an approach for the sampling of unbiased reduced density matrices within the full configuration interaction quantum Monte Carlo dynamic, which requires only small computational overheads. This is achieved via an independent replica population of walkers in the dynamic, sampled alongside the original population. The resulting reduced density matrices are free from systematic error (beyond those present via constraints on the dynamicmore » itself) and can be used to compute a variety of expectation values and properties, with rapid convergence to an exact limit. A quasi-variational energy estimate derived from these density matrices is proposed as an accurate alternative to the projected estimator for multiconfigurational wavefunctions, while its variational property could potentially lend itself to accurate extrapolation approaches in larger systems.« less

Quantum Monte Carlo calculations of neutron matter with chiral three-body forces

DOE PAGES

Tews, I.; Gandolfi, Stefano; Gezerlis, A.; ...

2016-02-02

Chiral effective field theory (EFT) enables a systematic description of low-energy hadronic interactions with controlled theoretical uncertainties. For strongly interacting systems, quantum Monte Carlo (QMC) methods provide some of the most accurate solutions, but they require as input local potentials. We have recently constructed local chiral nucleon-nucleon (NN) interactions up to next-to-next-to-leading order (N 2LO). Chiral EFT naturally predicts consistent many-body forces. In this paper, we consider the leading chiral three-nucleon (3N) interactions in local form. These are included in auxiliary field diffusion Monte Carlo (AFDMC) simulations. We present results for the equation of state of neutron matter and formore » the energies and radii of neutron drops. Specifically, we study the regulator dependence at the Hartree-Fock level and in AFDMC and find that present local regulators lead to less repulsion from 3N forces compared to the usual nonlocal regulators.« less

Capturing nonlocal interaction effects in the Hubbard model: Optimal mappings and limits of applicability

NASA Astrophysics Data System (ADS)

van Loon, E. G. C. P.; Schüler, M.; Katsnelson, M. I.; Wehling, T. O.

2016-10-01

We investigate the Peierls-Feynman-Bogoliubov variational principle to map Hubbard models with nonlocal interactions to effective models with only local interactions. We study the renormalization of the local interaction induced by nearest-neighbor interaction and assess the quality of the effective Hubbard models in reproducing observables of the corresponding extended Hubbard models. We compare the renormalization of the local interactions as obtained from numerically exact determinant quantum Monte Carlo to approximate but more generally applicable calculations using dual boson, dynamical mean field theory, and the random phase approximation. These more approximate approaches are crucial for any application with real materials in mind. Furthermore, we use the dual boson method to calculate observables of the extended Hubbard models directly and benchmark these against determinant quantum Monte Carlo simulations of the effective Hubbard model.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Malone, Fionn D., E-mail: f.malone13@imperial.ac.uk; Lee, D. K. K.; Foulkes, W. M. C.

The recently developed density matrix quantum Monte Carlo (DMQMC) algorithm stochastically samples the N-body thermal density matrix and hence provides access to exact properties of many-particle quantum systems at arbitrary temperatures. We demonstrate that moving to the interaction picture provides substantial benefits when applying DMQMC to interacting fermions. In this first study, we focus on a system of much recent interest: the uniform electron gas in the warm dense regime. The basis set incompleteness error at finite temperature is investigated and extrapolated via a simple Monte Carlo sampling procedure. Finally, we provide benchmark calculations for a four-electron system, comparing ourmore » results to previous work where possible.« less

Quantum dynamics at finite temperature: Time-dependent quantum Monte Carlo study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Christov, Ivan P., E-mail: ivan.christov@phys.uni-sofia.bg

2016-08-15

In this work we investigate the ground state and the dissipative quantum dynamics of interacting charged particles in an external potential at finite temperature. The recently devised time-dependent quantum Monte Carlo (TDQMC) method allows a self-consistent treatment of the system of particles together with bath oscillators first for imaginary-time propagation of Schrödinger type of equations where both the system and the bath converge to their finite temperature ground state, and next for real time calculation where the dissipative dynamics is demonstrated. In that context the application of TDQMC appears as promising alternative to the path-integral related techniques where the realmore » time propagation can be a challenge.« less

Superfluid-insulator transition in a disordered two-dimensional quantum rotor model with random on-site interactions

NASA Astrophysics Data System (ADS)

An, Taeyang; Cha, Min-Chul

2013-03-01

We study the superfluid-insulator quantum phase transition in a disordered two-dimensional quantum rotor model with random on-site interactions in the presence of particle-hole symmetry. Via worm-algorithm Monte Carlo calculations of superfluid density and compressibility, we find the dynamical critical exponent z ~ 1 . 13 (2) and the correlation length critical exponent 1 / ν ~ 1 . 1 (1) . These exponents suggest that the insulating phase is a incompressible Mott glass rather than a Bose glass.

Superconductivity mediated by quantum critical antiferromagnetic fluctuations: the rise and fall of hot spots

NASA Astrophysics Data System (ADS)

Wang, Xiaoyu; Schattner, Yoni; Berg, Erez; Fernandes, Rafael

The maximum transition temperature Tc observed in the phase diagrams of several unconventional superconductors takes place in the vicinity of a putative antiferromagnetic quantum critical point. This observation motivated the theoretical proposal that superconductivity in these systems may be driven by quantum critical fluctuations, which in turn can also promote non-Fermi liquid behavior. In this talk, we present a combined analytical and sign-problem-free Quantum Monte Carlo investigation of the spin-fermion model - a widely studied low-energy model for the interplay between superconductivity and magnetic fluctuations. By engineering a series of band dispersions that interpolate between near-nested and open Fermi surfaces, and by also varying the strength of the spin-fermion interaction, we find that the hot spots of the Fermi surface provide the dominant contribution to the pairing instability in this model. We show that the analytical expressions for Tc and for the pairing susceptibility, obtained within a large-N Eliashberg approximation to the spin-fermion model, agree well with the Quantum Monte Carlo data, even in the regime of interactions comparable to the electronic bandwidth. DE-SC0012336.

The many-body Wigner Monte Carlo method for time-dependent ab-initio quantum simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sellier, J.M., E-mail: jeanmichel.sellier@parallel.bas.bg; Dimov, I.

2014-09-15

The aim of ab-initio approaches is the simulation of many-body quantum systems from the first principles of quantum mechanics. These methods are traditionally based on the many-body Schrödinger equation which represents an incredible mathematical challenge. In this paper, we introduce the many-body Wigner Monte Carlo method in the context of distinguishable particles and in the absence of spin-dependent effects. Despite these restrictions, the method has several advantages. First of all, the Wigner formalism is intuitive, as it is based on the concept of a quasi-distribution function. Secondly, the Monte Carlo numerical approach allows scalability on parallel machines that is practicallymore » unachievable by means of other techniques based on finite difference or finite element methods. Finally, this method allows time-dependent ab-initio simulations of strongly correlated quantum systems. In order to validate our many-body Wigner Monte Carlo method, as a case study we simulate a relatively simple system consisting of two particles in several different situations. We first start from two non-interacting free Gaussian wave packets. We, then, proceed with the inclusion of an external potential barrier, and we conclude by simulating two entangled (i.e. correlated) particles. The results show how, in the case of negligible spin-dependent effects, the many-body Wigner Monte Carlo method provides an efficient and reliable tool to study the time-dependent evolution of quantum systems composed of distinguishable particles.« less

Correlation effects in superconducting quantum dot systems

NASA Astrophysics Data System (ADS)

Pokorný, Vladislav; Žonda, Martin

2018-05-01

We study the effect of electron correlations on a system consisting of a single-level quantum dot with local Coulomb interaction attached to two superconducting leads. We use the single-impurity Anderson model with BCS superconducting baths to study the interplay between the proximity induced electron pairing and the local Coulomb interaction. We show how to solve the model using the continuous-time hybridization-expansion quantum Monte Carlo method. The results obtained for experimentally relevant parameters are compared with results of self-consistent second order perturbation theory as well as with the numerical renormalization group method.

Quantum Monte Carlo Studies of Interaction-Induced Localization in Quantum Dots and Wires

NASA Astrophysics Data System (ADS)

Devrim Güçlü, A.

2009-03-01

We investigate interaction-induced localization of electrons in both quantum dots and inhomogeneous quantum wires using variational and diffusion quantum Monte Carlo methods. Quantum dots and wires are highly tunable systems that enable the study of the physics of strongly correlated electrons. With decreasing electronic density, interactions become stronger and electrons are expected to localize at their classical positions, as in Wigner crystallization in an infinite 2D system. (1) Dots: We show that the addition energy shows a clear progression from features associated with shell structure to those caused by commensurability of a Wigner crystal. This cross-over is, then, a signature of localization; it occurs near rs˜20. For higher values of rs, the configuration symmetry of the quantum dot becomes fully consistent with the classical ground state. (2) Wires: We study an inhomogeneous quasi-one-dimensional system -- a wire with two regions, one at low density and the other high. We find that strong localization occurs in the low density quantum point contact region as the gate potential is increased. The nature of the transition from high to low density depends on the density gradient -- if it is steep, a barrier develops between the two regions, causing Coulomb blockade effects. We find no evidence for ferromagnetic spin polarization for the range of parameters studied. The picture emerging here is in good agreement with the experimental measurements of tunneling between two wires. Collaborators: C. J. Umrigar (Cornell), Hong Jiang (Fritz Haber Institut), Amit Ghosal (IISER Calcutta), and H. U. Baranger (Duke).

Auxiliary-field quantum Monte Carlo simulations of neutron matter in chiral effective field theory.

PubMed

Wlazłowski, G; Holt, J W; Moroz, S; Bulgac, A; Roche, K J

2014-10-31

We present variational Monte Carlo calculations of the neutron matter equation of state using chiral nuclear forces. The ground-state wave function of neutron matter, containing nonperturbative many-body correlations, is obtained from auxiliary-field quantum Monte Carlo simulations of up to about 340 neutrons interacting on a 10(3) discretized lattice. The evolution Hamiltonian is chosen to be attractive and spin independent in order to avoid the fermion sign problem and is constructed to best reproduce broad features of the chiral nuclear force. This is facilitated by choosing a lattice spacing of 1.5 fm, corresponding to a momentum-space cutoff of Λ=414  MeV/c, a resolution scale at which strongly repulsive features of nuclear two-body forces are suppressed. Differences between the evolution potential and the full chiral nuclear interaction (Entem and Machleidt Λ=414  MeV [L. Coraggio et al., Phys. Rev. C 87, 014322 (2013).

A molecular-field approximation for quantum crystals. Ph.D. Thesis; [considering ground state properties

NASA Technical Reports Server (NTRS)

Danilowicz, R.

1973-01-01

Ground-state properties of quantum crystals have received considerable attention from both theorists and experimentalists. The theoretical results have varied widely with the Monte Carlo calculations being the most successful. The molecular field approximation yields ground-state properties which agree closely with the Monte Carlo results. This approach evaluates the dynamical behavior of each pair of molecules in the molecular field of the other N-2 molecules. In addition to predicting ground-state properties that agree well with experiment, this approach yields data on the relative importance of interactions of different nearest neighbor pairs.

Energy-consistent small-core pseudopotentials for 3d-transition metals adapted to quantum Monte Carlo calculations.

PubMed

Burkatzki, M; Filippi, Claudia; Dolg, M

2008-10-28

We extend our recently published set of energy-consistent scalar-relativistic Hartree-Fock pseudopotentials by the 3d-transition metal elements, scandium through zinc. The pseudopotentials do not exhibit a singularity at the nucleus and are therefore suitable for quantum Monte Carlo (QMC) calculations. The pseudopotentials and the accompanying basis sets (VnZ with n=T,Q) are given in standard Gaussian representation and their parameter sets are presented. Coupled cluster, configuration interaction, and QMC studies are carried out for the scandium and titanium atoms and their oxides, demonstrating the good performance of the pseudopotentials. Even though the choice of pseudopotential form is motivated by QMC, these pseudopotentials can also be employed in other quantum chemical approaches.

Numerical stabilization of entanglement computation in auxiliary-field quantum Monte Carlo simulations of interacting many-fermion systems.

PubMed

Broecker, Peter; Trebst, Simon

2016-12-01

In the absence of a fermion sign problem, auxiliary-field (or determinantal) quantum Monte Carlo (DQMC) approaches have long been the numerical method of choice for unbiased, large-scale simulations of interacting many-fermion systems. More recently, the conceptual scope of this approach has been expanded by introducing ingenious schemes to compute entanglement entropies within its framework. On a practical level, these approaches, however, suffer from a variety of numerical instabilities that have largely impeded their applicability. Here we report on a number of algorithmic advances to overcome many of these numerical instabilities and significantly improve the calculation of entanglement measures in the zero-temperature projective DQMC approach, ultimately allowing us to reach similar system sizes as for the computation of conventional observables. We demonstrate the applicability of this improved DQMC approach by providing an entanglement perspective on the quantum phase transition from a magnetically ordered Mott insulator to a band insulator in the bilayer square lattice Hubbard model at half filling.

Novel Quantum Phases at Interfaces

DTIC Science & Technology

2014-12-12

89.085122 Mehdi Kargarian, Gregory A. Fiete. Multiorbital effects on thermoelectric properties of strongly correlated materials , Physical Review B...Multi-orbital Effects on Thermoelectric Properties of Strongly Correlated Materials , ArXiv e-prints (08 2013) Joseph Maciejko, Victor Chua...Lei Wang , Gregory A. Fiete. Finite- size and interaction effects on topological phase transitions via numerically exact quantum Monte Carlo

Communication: Water on hexagonal boron nitride from diffusion Monte Carlo

DOE Office of Scientific and Technical Information (OSTI.GOV)

Al-Hamdani, Yasmine S.; Ma, Ming; Michaelides, Angelos, E-mail: angelos.michaelides@ucl.ac.uk

2015-05-14

Despite a recent flurry of experimental and simulation studies, an accurate estimate of the interaction strength of water molecules with hexagonal boron nitride is lacking. Here, we report quantum Monte Carlo results for the adsorption of a water monomer on a periodic hexagonal boron nitride sheet, which yield a water monomer interaction energy of −84 ± 5 meV. We use the results to evaluate the performance of several widely used density functional theory (DFT) exchange correlation functionals and find that they all deviate substantially. Differences in interaction energies between different adsorption sites are however better reproduced by DFT.

Instantons in Quantum Annealing: Thermally Assisted Tunneling Vs Quantum Monte Carlo Simulations

NASA Technical Reports Server (NTRS)

Jiang, Zhang; Smelyanskiy, Vadim N.; Boixo, Sergio; Isakov, Sergei V.; Neven, Hartmut; Mazzola, Guglielmo; Troyer, Matthias

2015-01-01

Recent numerical result (arXiv:1512.02206) from Google suggested that the D-Wave quantum annealer may have an asymptotic speed-up than simulated annealing, however, the asymptotic advantage disappears when it is compared to quantum Monte Carlo (a classical algorithm despite its name). We show analytically that the asymptotic scaling of quantum tunneling is exactly the same as the escape rate in quantum Monte Carlo for a class of problems. Thus, the Google result might be explained in our framework. We also found that the transition state in quantum Monte Carlo corresponds to the instanton solution in quantum tunneling problems, which is observed in numerical simulations.

N-(sulfoethyl) iminodiacetic acid-based lanthanide coordination polymers: Synthesis, magnetism and quantum Monte Carlo studies

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhuang Guilin, E-mail: glzhuang@zjut.edu.cn; Chen Wulin; Zheng Jun

2012-08-15

A series of lanthanide coordination polymers have been obtained through the hydrothermal reaction of N-(sulfoethyl) iminodiacetic acid (H{sub 3}SIDA) and Ln(NO{sub 3}){sub 3} (Ln=La, 1; Pr, 2; Nd, 3; Gd, 4). Crystal structure analysis exhibits that lanthanide ions affect the coordination number, bond length and dimension of compounds 1-4, which reveal that their structure diversity can be attributed to the effect of lanthanide contraction. Furthermore, the combination of magnetic measure with quantum Monte Carlo(QMC) studies exhibits that the coupling parameters between two adjacent Gd{sup 3+} ions for anti-anti and syn-anti carboxylate bridges are -1.0 Multiplication-Sign 10{sup -3} and -5.0 Multiplication-Signmore » 10{sup -3} cm{sup -1}, respectively, which reveals weak antiferromagnetic interaction in 4. - Graphical abstract: Four lanthanide coordination polymers with N-(sulfoethyl) iminodiacetic acid were obtained under hydrothermal condition and reveal the weak antiferromagnetic coupling between two Gd{sup 3+} ions by Quantum Monte Carlo studies. Highlights: Black-Right-Pointing-Pointer Four lanthanide coordination polymers of H{sub 3}SIDA ligand were obtained. Black-Right-Pointing-Pointer Lanthanide ions play an important role in their structural diversity. Black-Right-Pointing-Pointer Magnetic measure exhibits that compound 4 features antiferromagnetic property. Black-Right-Pointing-Pointer Quantum Monte Carlo studies reveal the coupling parameters of two Gd{sup 3+} ions.« less

Test of quantum thermalization in the two-dimensional transverse-field Ising model

PubMed Central

Blaß, Benjamin; Rieger, Heiko

2016-01-01

We study the quantum relaxation of the two-dimensional transverse-field Ising model after global quenches with a real-time variational Monte Carlo method and address the question whether this non-integrable, two-dimensional system thermalizes or not. We consider both interaction quenches in the paramagnetic phase and field quenches in the ferromagnetic phase and compare the time-averaged probability distributions of non-conserved quantities like magnetization and correlation functions to the thermal distributions according to the canonical Gibbs ensemble obtained with quantum Monte Carlo simulations at temperatures defined by the excess energy in the system. We find that the occurrence of thermalization crucially depends on the quench parameters: While after the interaction quenches in the paramagnetic phase thermalization can be observed, our results for the field quenches in the ferromagnetic phase show clear deviations from the thermal system. These deviations increase with the quench strength and become especially clear comparing the shape of the thermal and the time-averaged distributions, the latter ones indicating that the system does not completely lose the memory of its initial state even for strong quenches. We discuss our results with respect to a recently formulated theorem on generalized thermalization in quantum systems. PMID:27905523

Lateral excitonic switching in vertically stacked quantum dots

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jarzynka, Jarosław R.; McDonald, Peter G.; Galbraith, Ian

2016-06-14

We show that the application of a vertical electric field to the Coulomb interacting system in stacked quantum dots leads to a 90° in-plane switching of charge probability distribution in contrast to a single dot, where no such switching exists. Results are obtained using path integral quantum Monte Carlo with realistic dot geometry, alloy composition, and piezo-electric potential profiles. The origin of the switching lies in the strain interactions between the stacked dots hence the need for more than one layer of dots. The lateral polarization and electric field dependence of the radiative lifetimes of the excitonic switch are alsomore » discussed.« less

Auxiliary field diffusion Monte Carlo calculations of light and medium-mass nuclei with local chiral interactions

NASA Astrophysics Data System (ADS)

Lonardoni, D.; Gandolfi, S.; Lynn, J. E.; Petrie, C.; Carlson, J.; Schmidt, K. E.; Schwenk, A.

2018-04-01

Quantum Monte Carlo methods have recently been employed to study properties of nuclei and infinite matter using local chiral effective-field-theory interactions. In this work, we present a detailed description of the auxiliary field diffusion Monte Carlo algorithm for nuclei in combination with local chiral two- and three-nucleon interactions up to next-to-next-to-leading order. We show results for the binding energy, charge radius, charge form factor, and Coulomb sum rule in nuclei with 3 ≤A ≤16 . Particular attention is devoted to the effect of different operator structures in the three-body force for different cutoffs. The outcomes suggest that local chiral interactions fit to few-body observables give a very good description of the ground-state properties of nuclei up to 16O, with the exception of one fit for the softer cutoff which predicts overbinding in larger nuclei.

Application of Diffusion Monte Carlo to Materials Dominated by van der Waals Interactions

DOE PAGES

Benali, Anouar; Shulenburger, Luke; Romero, Nichols A.; ...

2014-06-12

Van der Waals forces are notoriously difficult to account for from first principles. We perform extensive calculation to assess the usefulness and validity of diffusion quantum Monte Carlo when applied to van der Waals forces. We present results for noble gas solids and clusters - archetypical van der Waals dominated assemblies, as well as a relevant pi-pi stacking supramolecular complex: DNA + intercalating anti-cancer drug Ellipticine.

Quantum Gibbs ensemble Monte Carlo

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fantoni, Riccardo, E-mail: rfantoni@ts.infn.it; Moroni, Saverio, E-mail: moroni@democritos.it

We present a path integral Monte Carlo method which is the full quantum analogue of the Gibbs ensemble Monte Carlo method of Panagiotopoulos to study the gas-liquid coexistence line of a classical fluid. Unlike previous extensions of Gibbs ensemble Monte Carlo to include quantum effects, our scheme is viable even for systems with strong quantum delocalization in the degenerate regime of temperature. This is demonstrated by an illustrative application to the gas-superfluid transition of {sup 4}He in two dimensions.

Recommender engine for continuous-time quantum Monte Carlo methods

NASA Astrophysics Data System (ADS)

Huang, Li; Yang, Yi-feng; Wang, Lei

2017-03-01

Recommender systems play an essential role in the modern business world. They recommend favorable items such as books, movies, and search queries to users based on their past preferences. Applying similar ideas and techniques to Monte Carlo simulations of physical systems boosts their efficiency without sacrificing accuracy. Exploiting the quantum to classical mapping inherent in the continuous-time quantum Monte Carlo methods, we construct a classical molecular gas model to reproduce the quantum distributions. We then utilize powerful molecular simulation techniques to propose efficient quantum Monte Carlo updates. The recommender engine approach provides a general way to speed up the quantum impurity solvers.

Triplet p + ip pairing correlations in the doped Kane-Mele-Hubbard model: A quantum Monte Carlo study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ma, Tianxing; Lin, Hai-Qing; Gubernatis, James E.

2015-09-01

By using the constrained-phase quantum Monte Carlo method, we performed a systematic study of the pairing correlations in the ground state of the doped Kane-Mele-Hubbard model on a honeycomb lattice. We find that pairing correlations with d + id symmetry dominate close to half filling, but pairing correlations with p+ip symmetry dominate as hole doping moves the system below three-quarters filling. We correlate these behaviors of the pairing correlations with the topology of the Fermi surfaces of the non-interacting problem. We also find that the effective pairing correlation is enhanced greatly as the interaction increases, and these superconducting correlations aremore » robust against varying the spin-orbit coupling strength. Finally, our numerical results suggest a possible way to realize spin triplet superconductivity in doped honeycomb-like materials or ultracold atoms in optical traps.« less

Interactive Web-Based Pointillist Visualization of Hydrogenic Orbitals Using Jmol

ERIC Educational Resources Information Center

Tully, Shane P.; Stitt, Thomas M.; Caldwell, Robert D.; Hardock, Brian J.; Hanson, Robert M.; Maslak, Przemyslaw

2013-01-01

A Monte Carlo method is used to generate interactive pointillist displays of electron density in hydrogenic orbitals. The Web applet incorporating Jmol viewer allows for clear and accurate presentation of three-dimensional shapes and sizes of orbitals up to "n" = 5, where "n" is the principle quantum number. The obtained radial…

Effects of strong interactions in a half-metallic magnet: A determinant quantum Monte Carlo study

DOE PAGES

Jiang, M.; Pickett, W. E.; Scalettar, R. T.

2013-04-03

Understanding the effects of electron-electron interactions in half-metallic magnets (HMs), which have band structures with one gapped spin channel and one metallic channel, poses fundamental theoretical issues as well as having importance for their potential applications. Here we use determinant quantum Monte Carlo to study the impacts of an on-site Hubbard interaction U, finite temperature, and an external (Zeeman) magnetic field on a bilayer tight-binding model which is a half-metal in the absence of interactions, by calculating the spectral density, conductivity, spin polarization of carriers, and local magnetic properties. We quantify the effect of U on the degree of thermalmore » depolarization, and follow relative band shifts and monitor when significant gap states appear, each of which can degrade the HM character. For this model, Zeeman coupling induces, at fixed particle number, two successive transitions: compensated half-metal with spin-down band gap → metallic ferromagnet → saturated ferromagnetic insulator. However, over much of the more relevant parameter regime, the half-metallic properties are rather robust to U.« less

Deterministic alternatives to the full configuration interaction quantum Monte Carlo method for strongly correlated systems

NASA Astrophysics Data System (ADS)

Tubman, Norm; Whaley, Birgitta

The development of exponential scaling methods has seen great progress in tackling larger systems than previously thought possible. One such technique, full configuration interaction quantum Monte Carlo, allows exact diagonalization through stochastically sampling of determinants. The method derives its utility from the information in the matrix elements of the Hamiltonian, together with a stochastic projected wave function, which are used to explore the important parts of Hilbert space. However, a stochastic representation of the wave function is not required to search Hilbert space efficiently and new deterministic approaches have recently been shown to efficiently find the important parts of determinant space. We shall discuss the technique of Adaptive Sampling Configuration Interaction (ASCI) and the related heat-bath Configuration Interaction approach for ground state and excited state simulations. We will present several applications for strongly correlated Hamiltonians. This work was supported through the Scientific Discovery through Advanced Computing (SciDAC) program funded by the U.S. Department of Energy, Office of Science, Advanced Scientific Computing Research and Basic Energy Sciences.

Fixed-node quantum Monte Carlo

NASA Astrophysics Data System (ADS)

Anderson, James B.

Quantum Monte Carlo methods cannot at present provide exact solutions of the Schrödinger equation for systems with more than a few electrons. But, quantum Monte Carlo calculations can provide very low energy, highly accurate solutions for many systems ranging up to several hundred electrons. These systems include atoms such as Be and Fe, molecules such as H2O, CH4, and HF, and condensed materials such as solid N2 and solid silicon. The quantum Monte Carlo predictions of their energies and structures may not be `exact', but they are the best available. Most of the Monte Carlo calculations for these systems have been carried out using approximately correct fixed nodal hypersurfaces and they have come to be known as `fixed-node quantum Monte Carlo' calculations. In this paper we review these `fixed node' calculations and the accuracies they yield.

Off-diagonal expansion quantum Monte Carlo

NASA Astrophysics Data System (ADS)

Albash, Tameem; Wagenbreth, Gene; Hen, Itay

2017-12-01

We propose a Monte Carlo algorithm designed to simulate quantum as well as classical systems at equilibrium, bridging the algorithmic gap between quantum and classical thermal simulation algorithms. The method is based on a decomposition of the quantum partition function that can be viewed as a series expansion about its classical part. We argue that the algorithm not only provides a theoretical advancement in the field of quantum Monte Carlo simulations, but is optimally suited to tackle quantum many-body systems that exhibit a range of behaviors from "fully quantum" to "fully classical," in contrast to many existing methods. We demonstrate the advantages, sometimes by orders of magnitude, of the technique by comparing it against existing state-of-the-art schemes such as path integral quantum Monte Carlo and stochastic series expansion. We also illustrate how our method allows for the unification of quantum and classical thermal parallel tempering techniques into a single algorithm and discuss its practical significance.

Off-diagonal expansion quantum Monte Carlo.

PubMed

Albash, Tameem; Wagenbreth, Gene; Hen, Itay

2017-12-01

We propose a Monte Carlo algorithm designed to simulate quantum as well as classical systems at equilibrium, bridging the algorithmic gap between quantum and classical thermal simulation algorithms. The method is based on a decomposition of the quantum partition function that can be viewed as a series expansion about its classical part. We argue that the algorithm not only provides a theoretical advancement in the field of quantum Monte Carlo simulations, but is optimally suited to tackle quantum many-body systems that exhibit a range of behaviors from "fully quantum" to "fully classical," in contrast to many existing methods. We demonstrate the advantages, sometimes by orders of magnitude, of the technique by comparing it against existing state-of-the-art schemes such as path integral quantum Monte Carlo and stochastic series expansion. We also illustrate how our method allows for the unification of quantum and classical thermal parallel tempering techniques into a single algorithm and discuss its practical significance.

TRIQS: A toolbox for research on interacting quantum systems

NASA Astrophysics Data System (ADS)

Parcollet, Olivier; Ferrero, Michel; Ayral, Thomas; Hafermann, Hartmut; Krivenko, Igor; Messio, Laura; Seth, Priyanka

2015-11-01

We present the TRIQS library, a Toolbox for Research on Interacting Quantum Systems. It is an open-source, computational physics library providing a framework for the quick development of applications in the field of many-body quantum physics, and in particular, strongly-correlated electronic systems. It supplies components to develop codes in a modern, concise and efficient way: e.g. Green's function containers, a generic Monte Carlo class, and simple interfaces to HDF5. TRIQS is a C++/Python library that can be used from either language. It is distributed under the GNU General Public License (GPLv3). State-of-the-art applications based on the library, such as modern quantum many-body solvers and interfaces between density-functional-theory codes and dynamical mean-field theory (DMFT) codes are distributed along with it.

Effective Hubbard model for Helium atoms adsorbed on a graphite

NASA Astrophysics Data System (ADS)

Motoyama, Yuichi; Masaki-Kato, Akiko; Kawashima, Naoki

Helium atoms adsorbed on a graphite is a two-dimensional strongly correlated quantum system and it has been an attractive subject of research for a long time. A helium atom feels Lennard-Jones like potential (Aziz potential) from another one and corrugated potential from the graphite. Therefore, this system may be described by a hardcore Bose Hubbard model with the nearest neighbor repulsion on the triangular lattice, which is the dual lattice of the honeycomb lattice formed by carbons. A Hubbard model is easier to simulate than the original problem in continuous space, but we need to know the model parameters of the effective model, hopping constant t and interaction V. In this presentation, we will present an estimation of the model parameters from ab initio quantum Monte Carlo calculation in continuous space in addition to results of quantum Monte Carlo simulation for an obtained discrete model.

SALUTE Grid Application using Message-Oriented Middleware

NASA Astrophysics Data System (ADS)

Atanassov, E.; Dimitrov, D. Sl.; Gurov, T.

2009-10-01

Stochastic ALgorithms for Ultra-fast Transport in sEmiconductors (SALUTE) is a grid application developed for solving various computationally intensive problems which describe ultra-fast carrier transport in semiconductors. SALUTE studies memory and quantum effects during the relaxation process due to electronphonon interaction in one-band semiconductors or quantum wires. Formally, SALUTE integrates a set of novel Monte Carlo, quasi-Monte Carlo and hybrid algorithms for solving various computationally intensive problems which describe the femtosecond relaxation process of optically excited carriers in one-band semiconductors or quantum wires. In this paper we present application-specific job submission and reservation management tool named a Job Track Server (JTS). It is developed using Message-Oriented middleware to implement robust, versatile job submission and tracing mechanism, which can be tailored to application specific failover and quality of service requirements. Experience from using the JTS for submission of SALUTE jobs is presented.

Full Counting Statistics for Interacting Fermions with Determinantal Quantum Monte Carlo Simulations.

PubMed

Humeniuk, Stephan; Büchler, Hans Peter

2017-12-08

We present a method for computing the full probability distribution function of quadratic observables such as particle number or magnetization for the Fermi-Hubbard model within the framework of determinantal quantum Monte Carlo calculations. Especially in cold atom experiments with single-site resolution, such a full counting statistics can be obtained from repeated projective measurements. We demonstrate that the full counting statistics can provide important information on the size of preformed pairs. Furthermore, we compute the full counting statistics of the staggered magnetization in the repulsive Hubbard model at half filling and find excellent agreement with recent experimental results. We show that current experiments are capable of probing the difference between the Hubbard model and the limiting Heisenberg model.

Continuous-time quantum Monte Carlo calculation of multiorbital vertex asymptotics

NASA Astrophysics Data System (ADS)

Kaufmann, Josef; Gunacker, Patrik; Held, Karsten

2017-07-01

We derive the equations for calculating the high-frequency asymptotics of the local two-particle vertex function for a multiorbital impurity model. These relate the asymptotics for a general local interaction to equal-time two-particle Green's functions, which we sample using continuous-time quantum Monte Carlo simulations with a worm algorithm. As specific examples we study the single-orbital Hubbard model and the three t2 g orbitals of SrVO3 within dynamical mean-field theory (DMFT). We demonstrate how the knowledge of the high-frequency asymptotics reduces the statistical uncertainties of the vertex and further eliminates finite-box-size effects. The proposed method benefits the calculation of nonlocal susceptibilities in DMFT and diagrammatic extensions of DMFT.

Auxiliary field diffusion Monte Carlo calculations of light and medium-mass nuclei with local chiral interactions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lonardoni, D.; Gandolfi, S.; Lynn, J. E.

Quantum Monte Carlo methods have recently been employed to study properties of nuclei and infinite matter using local chiral effective-field-theory interactions. In this paper, we present a detailed description of the auxiliary field diffusion Monte Carlo algorithm for nuclei in combination with local chiral two- and three-nucleon interactions up to next-to-next-to-leading order. We show results for the binding energy, charge radius, charge form factor, and Coulomb sum rule in nuclei withmore » $$3{\\le}A{\\le}16$$. Particular attention is devoted to the effect of different operator structures in the three-body force for different cutoffs. Finally, the outcomes suggest that local chiral interactions fit to few-body observables give a very good description of the ground-state properties of nuclei up to $$^{16}\\mathrm{O}$$, with the exception of one fit for the softer cutoff which predicts overbinding in larger nuclei.« less

Auxiliary field diffusion Monte Carlo calculations of light and medium-mass nuclei with local chiral interactions

DOE PAGES

Lonardoni, D.; Gandolfi, S.; Lynn, J. E.; ...

2018-04-24

Quantum Monte Carlo methods have recently been employed to study properties of nuclei and infinite matter using local chiral effective-field-theory interactions. In this paper, we present a detailed description of the auxiliary field diffusion Monte Carlo algorithm for nuclei in combination with local chiral two- and three-nucleon interactions up to next-to-next-to-leading order. We show results for the binding energy, charge radius, charge form factor, and Coulomb sum rule in nuclei withmore » $$3{\\le}A{\\le}16$$. Particular attention is devoted to the effect of different operator structures in the three-body force for different cutoffs. Finally, the outcomes suggest that local chiral interactions fit to few-body observables give a very good description of the ground-state properties of nuclei up to $$^{16}\\mathrm{O}$$, with the exception of one fit for the softer cutoff which predicts overbinding in larger nuclei.« less

Quantum speedup of Monte Carlo methods.

PubMed

Montanaro, Ashley

2015-09-08

Monte Carlo methods use random sampling to estimate numerical quantities which are hard to compute deterministically. One important example is the use in statistical physics of rapidly mixing Markov chains to approximately compute partition functions. In this work, we describe a quantum algorithm which can accelerate Monte Carlo methods in a very general setting. The algorithm estimates the expected output value of an arbitrary randomized or quantum subroutine with bounded variance, achieving a near-quadratic speedup over the best possible classical algorithm. Combining the algorithm with the use of quantum walks gives a quantum speedup of the fastest known classical algorithms with rigorous performance bounds for computing partition functions, which use multiple-stage Markov chain Monte Carlo techniques. The quantum algorithm can also be used to estimate the total variation distance between probability distributions efficiently.

Quantum speedup of Monte Carlo methods

PubMed Central

Montanaro, Ashley

2015-01-01

Monte Carlo methods use random sampling to estimate numerical quantities which are hard to compute deterministically. One important example is the use in statistical physics of rapidly mixing Markov chains to approximately compute partition functions. In this work, we describe a quantum algorithm which can accelerate Monte Carlo methods in a very general setting. The algorithm estimates the expected output value of an arbitrary randomized or quantum subroutine with bounded variance, achieving a near-quadratic speedup over the best possible classical algorithm. Combining the algorithm with the use of quantum walks gives a quantum speedup of the fastest known classical algorithms with rigorous performance bounds for computing partition functions, which use multiple-stage Markov chain Monte Carlo techniques. The quantum algorithm can also be used to estimate the total variation distance between probability distributions efficiently. PMID:26528079

Analytic nuclear forces and molecular properties from full configuration interaction quantum Monte Carlo

DOE Office of Scientific and Technical Information (OSTI.GOV)

Thomas, Robert E.; Overy, Catherine; Opalka, Daniel

Unbiased stochastic sampling of the one- and two-body reduced density matrices is achieved in full configuration interaction quantum Monte Carlo with the introduction of a second, “replica” ensemble of walkers, whose population evolves in imaginary time independently from the first and which entails only modest additional computational overheads. The matrices obtained from this approach are shown to be representative of full configuration-interaction quality and hence provide a realistic opportunity to achieve high-quality results for a range of properties whose operators do not necessarily commute with the Hamiltonian. A density-matrix formulated quasi-variational energy estimator having been already proposed and investigated, themore » present work extends the scope of the theory to take in studies of analytic nuclear forces, molecular dipole moments, and polarisabilities, with extensive comparison to exact results where possible. These new results confirm the suitability of the sampling technique and, where sufficiently large basis sets are available, achieve close agreement with experimental values, expanding the scope of the method to new areas of investigation.« less

Nature of Interlayer Binding and Stacking of sp–sp 2 Hybridized Carbon Layers: A Quantum Monte Carlo Study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shin, Hyeondeok; Kim, Jeongnim; Lee, Hoonkyung

α-graphyne is a two-dimensional sheet of sp-sp2 hybridized carbon atoms in a honeycomb lattice. While the geometrical structure is similar to that of graphene, the hybridized triple bonds give rise to electronic structure that is different from that of graphene. Similar to graphene, α-graphyne can be stacked in bilayers with two stable configurations, but the different stackings have very different electronic structures: one is predicted to have gapless parabolic bands and the other a tunable bandgap which is attractive for applications. In order to realize applications, it is crucial to understand which stacking is more stable. This is difficult tomore » model, as the stability is a result of weak interlayer van der Waals interactions which are not well captured by density functional theory (DFT). We have used quantum Monte Carlo simulations that accurately include van der Waals interactions to calculate the interlayer binding energy of bilayer graphyne and to determine its most stable stacking mode. Our results show that inter-layer bindings of sp- and sp2-bonded carbon networks are significantly underestimated in a Kohn-Sham DFT approach, even with an exchange-correlation potential corrected to include, in some approximation, van der Waals interactions. Finally, our quantum Monte Carlo calculations reveal that the interlayer binding energy difference between the two stacking modes is only 0.9(4) eV/atom. From this we conclude that the two stable stacking modes of bilayer α-graphyne are almost degenerate with each other, and both will occur with about the same probability at room temperature unless there is a synthesis path that prefers one stacking over the other.« less

Nature of Interlayer Binding and Stacking of sp–sp 2 Hybridized Carbon Layers: A Quantum Monte Carlo Study

DOE PAGES

Shin, Hyeondeok; Kim, Jeongnim; Lee, Hoonkyung; ...

2017-10-25

α-graphyne is a two-dimensional sheet of sp-sp2 hybridized carbon atoms in a honeycomb lattice. While the geometrical structure is similar to that of graphene, the hybridized triple bonds give rise to electronic structure that is different from that of graphene. Similar to graphene, α-graphyne can be stacked in bilayers with two stable configurations, but the different stackings have very different electronic structures: one is predicted to have gapless parabolic bands and the other a tunable bandgap which is attractive for applications. In order to realize applications, it is crucial to understand which stacking is more stable. This is difficult tomore » model, as the stability is a result of weak interlayer van der Waals interactions which are not well captured by density functional theory (DFT). We have used quantum Monte Carlo simulations that accurately include van der Waals interactions to calculate the interlayer binding energy of bilayer graphyne and to determine its most stable stacking mode. Our results show that inter-layer bindings of sp- and sp2-bonded carbon networks are significantly underestimated in a Kohn-Sham DFT approach, even with an exchange-correlation potential corrected to include, in some approximation, van der Waals interactions. Finally, our quantum Monte Carlo calculations reveal that the interlayer binding energy difference between the two stacking modes is only 0.9(4) eV/atom. From this we conclude that the two stable stacking modes of bilayer α-graphyne are almost degenerate with each other, and both will occur with about the same probability at room temperature unless there is a synthesis path that prefers one stacking over the other.« less

Light-Nuclei Spectra from Chiral Dynamics

NASA Astrophysics Data System (ADS)

Piarulli, M.; Baroni, A.; Girlanda, L.; Kievsky, A.; Lovato, A.; Lusk, Ewing; Marcucci, L. E.; Pieper, Steven C.; Schiavilla, R.; Viviani, M.; Wiringa, R. B.

2018-02-01

In recent years local chiral interactions have been derived and implemented in quantum Monte Carlo methods in order to test to what extent the chiral effective field theory framework impacts our knowledge of few- and many-body systems. In this Letter, we present Green's function Monte Carlo calculations of light nuclei based on the family of local two-body interactions presented by our group in a previous paper in conjunction with chiral three-body interactions fitted to bound- and scattering-state observables in the three-nucleon sector. These interactions include Δ intermediate states in their two-pion-exchange components. We obtain predictions for the energy levels and level ordering of nuclei in the mass range A =4 - 12 , accurate to ≤2 % of the binding energy, in very satisfactory agreement with experimental data.

Quantum Monte Carlo studies of superfluid Fermi gases

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chang, S.Y.; Pandharipande, V.R.; Carlson, J.

2004-10-01

We report results of quantum Monte Carlo calculations of the ground state of dilute Fermi gases with attractive short-range two-body interactions. The strength of the interaction is varied to study different pairing regimes which are characterized by the product of the s-wave scattering length and the Fermi wave vector, ak{sub F}. We report results for the ground-state energy, the pairing gap {delta}, and the quasiparticle spectrum. In the weak-coupling regime, 1/ak{sub F}<-1, we obtain Bardeen-Cooper-Schrieffer (BCS) superfluid and the energy gap {delta} is much smaller than the Fermi gas energy E{sub FG}. When a>0, the interaction is strong enough tomore » form bound molecules with energy E{sub mol}. For 1/ak{sub F} > or approx. 0.5, we find that weakly interacting composite bosons are formed in the superfluid gas with {delta} and gas energy per particle approaching E{sub mol}/2. In this region, we seem to have Bose-Einstein condensation (BEC) of molecules. The behavior of the energy and the gap in the BCS-to-BEC transition region, -0.5<1/ak{sub F}<0.5, is discussed.« less

Universal Scaling in the Fan of an Unconventional Quantum Critical Point

DOE Office of Scientific and Technical Information (OSTI.GOV)

Melko, Roger G; Kaul, Ribhu

2008-01-01

We present the results of extensive finite-temperature Quantum Monte Carlo simulati ons on a SU(2) symmetric,more » $S=1/2$$ quantum antiferromagnet with a frustrating four-s pin interaction -- the so-called 'JQ' model~[Sandvik, Phys. Rev. Lett. {\\bf 98}, 22 7202 (2007)]. Our simulations, which are unbiased, free of the sign-problem and car ried out on lattice sizes containing in excess of $$1.6\\times 10^4$$ spins, indicate that N\\'eel order is destroyed through a continuous quantum transition at a critica l value of the frustrating interaction. At larger values of this coupling the param agnetic state obtained has valence-bond solid order. The scaling behavior in the 'q uantum critical fan' above the putative critical point confirms a $$z=1$ quantum pha se transition that is not in the conventional $O(3)$ universality class. Our result s are consistent with the predictions of the 'deconfined quantum criticality' scena rio.« less

Computer simulation of liquid-vapor coexistence of confined quantum fluids

DOE Office of Scientific and Technical Information (OSTI.GOV)

Trejos, Víctor M.; Gil-Villegas, Alejandro, E-mail: gil@fisica.ugto.mx; Martinez, Alejandro

2013-11-14

The liquid-vapor coexistence (LV) of bulk and confined quantum fluids has been studied by Monte Carlo computer simulation for particles interacting via a semiclassical effective pair potential V{sub eff}(r) = V{sub LJ} + V{sub Q}, where V{sub LJ} is the Lennard-Jones 12-6 potential (LJ) and V{sub Q} is the first-order Wigner-Kirkwood (WK-1) quantum potential, that depends on β = 1/kT and de Boer's quantumness parameter Λ=h/σ√(mε), where k and h are the Boltzmann's and Planck's constants, respectively, m is the particle's mass, T is the temperature of the system, and σ and ε are the LJ potential parameters. The non-conformalmore » properties of the system of particles interacting via the effective pair potential V{sub eff}(r) are due to Λ, since the LV phase diagram is modified by varying Λ. We found that the WK-1 system gives an accurate description of the LV coexistence for bulk phases of several quantum fluids, obtained by the Gibbs Ensemble Monte Carlo method (GEMC). Confinement effects were introduced using the Canonical Ensemble (NVT) to simulate quantum fluids contained within parallel hard walls separated by a distance L{sub p}, within the range 2σ ⩽ L{sub p} ⩽ 6σ. The critical temperature of the system is reduced by decreasing L{sub p} and increasing Λ, and the liquid-vapor transition is not longer observed for L{sub p}/σ < 2, in contrast to what has been observed for the classical system.« less

Contact interaction in an unitary ultracold Fermi gas

DOE PAGES

Pessoa, Renato; Gandolfi, Stefano; Vitiello, S. A.; ...

2015-12-16

An ultracold Fermi atomic gas at unitarity presents universal properties that in the dilute limit can be well described by a contact interaction. By employing a guiding function with correct boundary conditions and making simple modifications to the sampling procedure we are able to calculate the properties of a true contact interaction with the diffusion Monte Carlo method. The results are obtained with small variances. Our calculations for the Bertsch and contact parameters are in excellent agreement with published experiments. The possibility of using a more faithful description of ultracold atomic gases can help uncover additional features of ultracold atomicmore » gases. In addition, this work paves the way to perform quantum Monte Carlo calculations for other systems interacting with contact interactions, where the description using potentials with finite effective range might not be accurate.« less

New Advancements in the Study of the Uniform Electron Gas with Full Configuration Interaction Quantum Monte Carlo

NASA Astrophysics Data System (ADS)

Ruggeri, Michele; Luo, Hongjun; Alavi, Ali

Full Configuration Interaction Quantum Monte Carlo (FCIQMC) is able to give remarkably accurate results in the study of atoms and molecules. The study of the uniform electron gas (UEG) on the other hand has proven to be much harder, particularly in the low density regime. The source of this difficulty comes from the strong interparticle correlations that arise at low density, and essentially forbid the study of the electron gas in proximity of Wigner crystallization. We extend a previous study on the three dimensional electron gas computing the energy of a fully polarized gas for N=27 electrons at high and medium density (rS = 0 . 5 to 5 . 0). We show that even when dealing with a polarized UEG the computational cost of the study of systems with rS > 5 . 0 is prohibitive; in order to deal with correlations and to extend the density range that to be studied we introduce a basis of localized states and an effective transcorrelated Hamiltonian.

Puzzle of magnetic moments of Ni clusters revisited using quantum Monte Carlo method.

PubMed

Lee, Hung-Wen; Chang, Chun-Ming; Hsing, Cheng-Rong

2017-02-28

The puzzle of the magnetic moments of small nickel clusters arises from the discrepancy between values predicted using density functional theory (DFT) and experimental measurements. Traditional DFT approaches underestimate the magnetic moments of nickel clusters. Two fundamental problems are associated with this puzzle, namely, calculating the exchange-correlation interaction accurately and determining the global minimum structures of the clusters. Theoretically, the two problems can be solved using quantum Monte Carlo (QMC) calculations and the ab initio random structure searching (AIRSS) method correspondingly. Therefore, we combined the fixed-moment AIRSS and QMC methods to investigate the magnetic properties of Ni n (n = 5-9) clusters. The spin moments of the diffusion Monte Carlo (DMC) ground states are higher than those of the Perdew-Burke-Ernzerhof ground states and, in the case of Ni 8-9 , two new ground-state structures have been discovered using the DMC calculations. The predicted results are closer to the experimental findings, unlike the results predicted in previous standard DFT studies.

N-(sulfoethyl) iminodiacetic acid-based lanthanide coordination polymers: Synthesis, magnetism and quantum Monte Carlo studies

NASA Astrophysics Data System (ADS)

Zhuang, Gui-lin; Chen, Wu-lin; Zheng, Jun; Yu, Hui-you; Wang, Jian-guo

2012-08-01

A series of lanthanide coordination polymers have been obtained through the hydrothermal reaction of N-(sulfoethyl) iminodiacetic acid (H3SIDA) and Ln(NO3)3 (Ln=La, 1; Pr, 2; Nd, 3; Gd, 4). Crystal structure analysis exhibits that lanthanide ions affect the coordination number, bond length and dimension of compounds 1-4, which reveal that their structure diversity can be attributed to the effect of lanthanide contraction. Furthermore, the combination of magnetic measure with quantum Monte Carlo(QMC) studies exhibits that the coupling parameters between two adjacent Gd3+ ions for anti-anti and syn-anti carboxylate bridges are -1.0×10-3 and -5.0×10-3 cm-1, respectively, which reveals weak antiferromagnetic interaction in 4.

Quantum phases of dipolar soft-core bosons

NASA Astrophysics Data System (ADS)

Grimmer, D.; Safavi-Naini, A.; Capogrosso-Sansone, B.; Söyler, Ş. G.

2014-10-01

We study the phase diagram of a system of soft-core dipolar bosons confined to a two-dimensional optical lattice layer. We assume that dipoles are aligned perpendicular to the layer such that the dipolar interactions are purely repulsive and isotropic. We consider the full dipolar interaction and perform path-integral quantum Monte Carlo simulations using the worm algorithm. Besides a superfluid phase, we find various solid and supersolid phases. We show that, unlike what was found previously for the case of nearest-neighbor interaction, supersolid phases are stabilized by doping the solids not only with particles but with holes as well. We further study the stability of these quantum phases against thermal fluctuations. Finally, we discuss pair formation and the stability of the pair checkerboard phase formed in a bilayer geometry, and we suggest experimental conditions under which the pair checkerboard phase can be observed.

Renormalization Group Studies and Monte Carlo Simulation for Quantum Spin Systems.

NASA Astrophysics Data System (ADS)

Pan, Ching-Yan

We have discussed the extended application of various real space renormalization group methods to the quantum spin systems. At finite temperature, we extended both the reliability and range of application of the decimation renormalization group method (DRG) for calculating the thermal and magnetic properties of low-dimensional quantum spin chains, in which we have proposed general models of the three-state Potts model and the general Heisenberg model. Some interesting finite-temperature behavior of the models has been obtained. We also proposed a general formula for the critical properties of the n-dimensional q-state Potts model by using a modified migdal-Kadanoff approach which is in very good agreement with all available results for general q and d. For high-spin systems, we have investigated the famous Haldane's prediction by using a modified block renormalization group approach in spin -1over2, spin-1 and spin-3 over2 cases. Our result supports Haldane's prediction and a novel property of the spin-1 Heisenberg antiferromagnet has been predicted. A modified quantum monte Carlo simulation approach has been developed in this study which we use to treat quantum interacting problems (we only work on quantum spin systems in this study) without the "negative sign problem". We also obtain with the Monte Carlo approach the numerical derivative directly. Furthermore, using this approach we have obtained the energy spectrum and the thermodynamic properties of the antiferromagnetic q-state Potts model, and have studied the q-color problem with the result which supports Mattis' recent conjecture of entropy for the n -dimensional q-state Potts antiferromagnet. We also find a general solution for the q-color problem in d dimensions.

Light-Nuclei Spectra from Chiral Dynamics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Piarulli, M.; Baroni, A.; Girlanda, L.

In recent years local chiral interactions have been derived and implemented in quantum Monte Carlo methods in order to test to what extent the chiral effective field theory framework impacts our knowledge of few- and many-body systems. Here in this Letter, we present Green’s function Monte Carlo calculations of light nuclei based on the family of local two-body interactions presented by our group in a previous paper in conjunction with chiral three-body interactions fitted to bound- and scattering-state observables in the three-nucleon sector. These interactions include Δ intermediate states in their two-pion-exchange components. We obtain predictions for the energy levelsmore » and level ordering of nuclei in the mass range A=4–12, accurate to ≤2% of the binding energy, in very satisfactory agreement with experimental data.« less

Light-Nuclei Spectra from Chiral Dynamics

DOE PAGES

Piarulli, M.; Baroni, A.; Girlanda, L.; ...

2018-02-01

In recent years local chiral interactions have been derived and implemented in quantum Monte Carlo methods in order to test to what extent the chiral effective field theory framework impacts our knowledge of few- and many-body systems. Here in this Letter, we present Green’s function Monte Carlo calculations of light nuclei based on the family of local two-body interactions presented by our group in a previous paper in conjunction with chiral three-body interactions fitted to bound- and scattering-state observables in the three-nucleon sector. These interactions include Δ intermediate states in their two-pion-exchange components. We obtain predictions for the energy levelsmore » and level ordering of nuclei in the mass range A=4–12, accurate to ≤2% of the binding energy, in very satisfactory agreement with experimental data.« less

Continuous-time quantum Monte Carlo impurity solvers

NASA Astrophysics Data System (ADS)

Gull, Emanuel; Werner, Philipp; Fuchs, Sebastian; Surer, Brigitte; Pruschke, Thomas; Troyer, Matthias

2011-04-01

Continuous-time quantum Monte Carlo impurity solvers are algorithms that sample the partition function of an impurity model using diagrammatic Monte Carlo techniques. The present paper describes codes that implement the interaction expansion algorithm originally developed by Rubtsov, Savkin, and Lichtenstein, as well as the hybridization expansion method developed by Werner, Millis, Troyer, et al. These impurity solvers are part of the ALPS-DMFT application package and are accompanied by an implementation of dynamical mean-field self-consistency equations for (single orbital single site) dynamical mean-field problems with arbitrary densities of states. Program summaryProgram title: dmft Catalogue identifier: AEIL_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEIL_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: ALPS LIBRARY LICENSE version 1.1 No. of lines in distributed program, including test data, etc.: 899 806 No. of bytes in distributed program, including test data, etc.: 32 153 916 Distribution format: tar.gz Programming language: C++ Operating system: The ALPS libraries have been tested on the following platforms and compilers: Linux with GNU Compiler Collection (g++ version 3.1 and higher), and Intel C++ Compiler (icc version 7.0 and higher) MacOS X with GNU Compiler (g++ Apple-version 3.1, 3.3 and 4.0) IBM AIX with Visual Age C++ (xlC version 6.0) and GNU (g++ version 3.1 and higher) compilers Compaq Tru64 UNIX with Compq C++ Compiler (cxx) SGI IRIX with MIPSpro C++ Compiler (CC) HP-UX with HP C++ Compiler (aCC) Windows with Cygwin or coLinux platforms and GNU Compiler Collection (g++ version 3.1 and higher) RAM: 10 MB-1 GB Classification: 7.3 External routines: ALPS [1], BLAS/LAPACK, HDF5 Nature of problem: (See [2].) Quantum impurity models describe an atom or molecule embedded in a host material with which it can exchange electrons. They are basic to nanoscience as representations of quantum dots and molecular conductors and play an increasingly important role in the theory of "correlated electron" materials as auxiliary problems whose solution gives the "dynamical mean field" approximation to the self-energy and local correlation functions. Solution method: Quantum impurity models require a method of solution which provides access to both high and low energy scales and is effective for wide classes of physically realistic models. The continuous-time quantum Monte Carlo algorithms for which we present implementations here meet this challenge. Continuous-time quantum impurity methods are based on partition function expansions of quantum impurity models that are stochastically sampled to all orders using diagrammatic quantum Monte Carlo techniques. For a review of quantum impurity models and their applications and of continuous-time quantum Monte Carlo methods for impurity models we refer the reader to [2]. Additional comments: Use of dmft requires citation of this paper. Use of any ALPS program requires citation of the ALPS [1] paper. Running time: 60 s-8 h per iteration.

Many-Body Physics in Long-Range Interacting Quantum Systems

NASA Astrophysics Data System (ADS)

Zhu, Bihui

Ultracold atomic and molecular systems provide a useful platform for understanding quantum many-body physics. Recent progresses in AMO experiments enable access to systems exhibiting long-range interactions, opening a window for exploring the interplay between long-range interactions and dissipation. In this thesis, I develop theoretical approaches to study non-equilibrium dynamics in systems where such interplay is crucial. I first focus on a system of KRb molecules, where dipolar interactions and fast chemical reactions coexist. Using a classical kinetic theory and Monte Carlo methods, I study the evaporative cooling in a quasi-two-dimensional trap, and develop a protocol to reach quantum degeneracy. I also study the case where molecules are loaded into an optical lattice, and show that the strong dissipation induces a quantum Zeno effect, which suppresses the molecule loss. The analysis requires including multiple bands to explain recent experimental measurements, and can be used to determine the molecular filling fraction. I also investigate a system of radiating atoms, which experience long-range elastic and dissipative interactions. I explore the collective behavior of atoms and the role of atomic motion. The model is validated by comparison with a recent light scattering experiment using Sr atoms. I also show that incoherently pumped dipoles can undergo a dynamical phase transition to synchronization, and study its signature in the quantum regime.

Comparison of Quantum and Classical Monte Carlo on a Simple Model Phase Transition

NASA Astrophysics Data System (ADS)

Cohen, D. E.; Cohen, R. E.

2005-12-01

Most simulations of phase transitions in minerals use classical molecular dynamics or classical Monte Carlo. However, it is known that in some cases, quantum effects are quite large, even for perovskite oxides [1]. We have studied the simplest model of a phase transition where this can be tested, that of interacting of double wells with an infinite- range interaction. The energy is E = ∑i (-A xi2 + B xi4 + ξ xi) . We used the same parameters used in a study of vibrational spectra and soft- mode behavior [4], A=0.01902, B=0.14294, ξ=0.025 in Hartree atomic units. This gives Tc of about 400 K. We varied the oscillator mass from 18 to 100. Classical Monte Carlo and path integral Monte Carlo (PIMC) were performed on this model. The maximum effect was for the lightest mass, in which PIMC gave a 75K lower Tc than the classical simulation. This is similar to the reduction in Tc observed in PIMC simulations for BaTiO3 at zero pressure [1]. We will explore the effects of varying the well depths. Shallower wells would show a greater quantum effect, as was seen in the high pressure BaTiO3 simulations, since pressure reduces the double well depths [5]. [1] Iniguez, J. & Vanderbilt, D. First-principles study of the temperature-pressure phase diagram of BaTiO3. Phys. Rev. Lett. 89, 115503 (2002). [2] Gillis, N. S. & Koehler, T. R. Phase transitions in a simple model ferroelectric-- -comparison of exact and variational treatments of a molecular-field Hamiltonian. Phys. Rev. B 9, 3806 (1974). [3] Koehler, T. R. & Gillis, N. S. Phase Transitions in a Model of Interacting Anharmonic Oscillators. Phys. Rev. B 7, 4980 (1973). [4] Flocken, J. W., Guenther, R. A., Hardy, J. R. & Boyer, L. L. Dielectric response spectrum of a damped one-dimensional double-well oscillator. Phys. Rev. B 40, 11496-11501 (1989). [5] Cohen, R. E. Origin of ferroelectricity in oxide ferroelectrics and the difference in ferroelectric behavior of BaTiO3 and PbTiO3. Nature 358, 136-138 (1992).

On the simulation of indistinguishable fermions in the many-body Wigner formalism

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sellier, J.M., E-mail: jeanmichel.sellier@gmail.com; Dimov, I.

2015-01-01

The simulation of quantum systems consisting of interacting, indistinguishable fermions is an incredible mathematical problem which poses formidable numerical challenges. Many sophisticated methods addressing this problem are available which are based on the many-body Schrödinger formalism. Recently a Monte Carlo technique for the resolution of the many-body Wigner equation has been introduced and successfully applied to the simulation of distinguishable, spinless particles. This numerical approach presents several advantages over other methods. Indeed, it is based on an intuitive formalism in which quantum systems are described in terms of a quasi-distribution function, and highly scalable due to its Monte Carlo nature.more » In this work, we extend the many-body Wigner Monte Carlo method to the simulation of indistinguishable fermions. To this end, we first show how fermions are incorporated into the Wigner formalism. Then we demonstrate that the Pauli exclusion principle is intrinsic to the formalism. As a matter of fact, a numerical simulation of two strongly interacting fermions (electrons) is performed which clearly shows the appearance of a Fermi (or exchange–correlation) hole in the phase-space, a clear signature of the presence of the Pauli principle. To conclude, we simulate 4, 8 and 16 non-interacting fermions, isolated in a closed box, and show that, as the number of fermions increases, we gradually recover the Fermi–Dirac statistics, a clear proof of the reliability of our proposed method for the treatment of indistinguishable particles.« less

QMCPACK: an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids

NASA Astrophysics Data System (ADS)

Kim, Jeongnim; Baczewski, Andrew D.; Beaudet, Todd D.; Benali, Anouar; Chandler Bennett, M.; Berrill, Mark A.; Blunt, Nick S.; Josué Landinez Borda, Edgar; Casula, Michele; Ceperley, David M.; Chiesa, Simone; Clark, Bryan K.; Clay, Raymond C., III; Delaney, Kris T.; Dewing, Mark; Esler, Kenneth P.; Hao, Hongxia; Heinonen, Olle; Kent, Paul R. C.; Krogel, Jaron T.; Kylänpää, Ilkka; Li, Ying Wai; Lopez, M. Graham; Luo, Ye; Malone, Fionn D.; Martin, Richard M.; Mathuriya, Amrita; McMinis, Jeremy; Melton, Cody A.; Mitas, Lubos; Morales, Miguel A.; Neuscamman, Eric; Parker, William D.; Pineda Flores, Sergio D.; Romero, Nichols A.; Rubenstein, Brenda M.; Shea, Jacqueline A. R.; Shin, Hyeondeok; Shulenburger, Luke; Tillack, Andreas F.; Townsend, Joshua P.; Tubman, Norm M.; Van Der Goetz, Brett; Vincent, Jordan E.; ChangMo Yang, D.; Yang, Yubo; Zhang, Shuai; Zhao, Luning

2018-05-01

QMCPACK is an open source quantum Monte Carlo package for ab initio electronic structure calculations. It supports calculations of metallic and insulating solids, molecules, atoms, and some model Hamiltonians. Implemented real space quantum Monte Carlo algorithms include variational, diffusion, and reptation Monte Carlo. QMCPACK uses Slater–Jastrow type trial wavefunctions in conjunction with a sophisticated optimizer capable of optimizing tens of thousands of parameters. The orbital space auxiliary-field quantum Monte Carlo method is also implemented, enabling cross validation between different highly accurate methods. The code is specifically optimized for calculations with large numbers of electrons on the latest high performance computing architectures, including multicore central processing unit and graphical processing unit systems. We detail the program’s capabilities, outline its structure, and give examples of its use in current research calculations. The package is available at http://qmcpack.org.

QMCPACK: an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids.

PubMed

Kim, Jeongnim; Baczewski, Andrew T; Beaudet, Todd D; Benali, Anouar; Bennett, M Chandler; Berrill, Mark A; Blunt, Nick S; Borda, Edgar Josué Landinez; Casula, Michele; Ceperley, David M; Chiesa, Simone; Clark, Bryan K; Clay, Raymond C; Delaney, Kris T; Dewing, Mark; Esler, Kenneth P; Hao, Hongxia; Heinonen, Olle; Kent, Paul R C; Krogel, Jaron T; Kylänpää, Ilkka; Li, Ying Wai; Lopez, M Graham; Luo, Ye; Malone, Fionn D; Martin, Richard M; Mathuriya, Amrita; McMinis, Jeremy; Melton, Cody A; Mitas, Lubos; Morales, Miguel A; Neuscamman, Eric; Parker, William D; Pineda Flores, Sergio D; Romero, Nichols A; Rubenstein, Brenda M; Shea, Jacqueline A R; Shin, Hyeondeok; Shulenburger, Luke; Tillack, Andreas F; Townsend, Joshua P; Tubman, Norm M; Van Der Goetz, Brett; Vincent, Jordan E; Yang, D ChangMo; Yang, Yubo; Zhang, Shuai; Zhao, Luning

2018-05-16

QMCPACK is an open source quantum Monte Carlo package for ab initio electronic structure calculations. It supports calculations of metallic and insulating solids, molecules, atoms, and some model Hamiltonians. Implemented real space quantum Monte Carlo algorithms include variational, diffusion, and reptation Monte Carlo. QMCPACK uses Slater-Jastrow type trial wavefunctions in conjunction with a sophisticated optimizer capable of optimizing tens of thousands of parameters. The orbital space auxiliary-field quantum Monte Carlo method is also implemented, enabling cross validation between different highly accurate methods. The code is specifically optimized for calculations with large numbers of electrons on the latest high performance computing architectures, including multicore central processing unit and graphical processing unit systems. We detail the program's capabilities, outline its structure, and give examples of its use in current research calculations. The package is available at http://qmcpack.org.

Quantum phases of dipolar rotors on two-dimensional lattices

NASA Astrophysics Data System (ADS)

Abolins, B. P.; Zillich, R. E.; Whaley, K. B.

2018-03-01

The quantum phase transitions of dipoles confined to the vertices of two-dimensional lattices of square and triangular geometry is studied using path integral ground state quantum Monte Carlo. We analyze the phase diagram as a function of the strength of both the dipolar interaction and a transverse electric field. The study reveals the existence of a class of orientational phases of quantum dipolar rotors whose properties are determined by the ratios between the strength of the anisotropic dipole-dipole interaction, the strength of the applied transverse field, and the rotational constant. For the triangular lattice, the generic orientationally disordered phase found at zero and weak values of both dipolar interaction strength and applied field is found to show a transition to a phase characterized by net polarization in the lattice plane as the strength of the dipole-dipole interaction is increased, independent of the strength of the applied transverse field, in addition to the expected transition to a transverse polarized phase as the electric field strength increases. The square lattice is also found to exhibit a transition from a disordered phase to an ordered phase as the dipole-dipole interaction strength is increased, as well as the expected transition to a transverse polarized phase as the electric field strength increases. In contrast to the situation with a triangular lattice, on square lattices, the ordered phase at high dipole-dipole interaction strength possesses a striped ordering. The properties of these quantum dipolar rotor phases are dominated by the anisotropy of the interaction and provide useful models for developing quantum phases beyond the well-known paradigms of spin Hamiltonian models, implementing in particular a novel physical realization of a quantum rotor-like Hamiltonian that possesses an anisotropic long range interaction.

Strangeness in nuclei and neutron stars: A challenging puzzle

DOE PAGES

Lonardoni, Diego; Lovato, Alessandro; Gandolfi, Stefano; ...

2016-03-25

The prediction of neutron stars properties is strictly connected to the employed nuclear interactions. The appearance of hyperons in the inner core of the star is strongly dependent on the details of the underlying hypernuclear force. Here, we summarize our recent quantum Monte Carlo results on the development of realistic two- and threebody hyperon-nucleon interactions based on the available experimental data for light- and medium-heavy hypernuclei.

Understanding quantum tunneling using diffusion Monte Carlo simulations

NASA Astrophysics Data System (ADS)

Inack, E. M.; Giudici, G.; Parolini, T.; Santoro, G.; Pilati, S.

2018-03-01

In simple ferromagnetic quantum Ising models characterized by an effective double-well energy landscape the characteristic tunneling time of path-integral Monte Carlo (PIMC) simulations has been shown to scale as the incoherent quantum-tunneling time, i.e., as 1 /Δ2 , where Δ is the tunneling gap. Since incoherent quantum tunneling is employed by quantum annealers (QAs) to solve optimization problems, this result suggests that there is no quantum advantage in using QAs with respect to quantum Monte Carlo (QMC) simulations. A counterexample is the recently introduced shamrock model (Andriyash and Amin, arXiv:1703.09277), where topological obstructions cause an exponential slowdown of the PIMC tunneling dynamics with respect to incoherent quantum tunneling, leaving open the possibility for potential quantum speedup, even for stoquastic models. In this work we investigate the tunneling time of projective QMC simulations based on the diffusion Monte Carlo (DMC) algorithm without guiding functions, showing that it scales as 1 /Δ , i.e., even more favorably than the incoherent quantum-tunneling time, both in a simple ferromagnetic system and in the more challenging shamrock model. However, a careful comparison between the DMC ground-state energies and the exact solution available for the transverse-field Ising chain indicates an exponential scaling of the computational cost required to keep a fixed relative error as the system size increases.

The Importance of Electron Correlation on Stacking Interaction of Adenine-Thymine Base-Pair Step in B-DNA: A Quantum Monte Carlo Study.

PubMed

Hongo, Kenta; Cuong, Nguyen Thanh; Maezono, Ryo

2013-02-12

We report fixed-node diffusion Monte Carlo (DMC) calculations of stacking interaction energy between two adenine(A)-thymine(T) base pairs in B-DNA (AA:TT), for which reference data are available, obtained from a complete basis set estimate of CCSD(T) (coupled-cluster with singles, doubles, and perturbative triples). We consider four sets of nodal surfaces obtained from self-consistent field calculations and examine how the different nodal surfaces affect the DMC potential energy curves of the AA:TT molecule and the resulting stacking energies. We find that the DMC potential energy curves using the different nodes look similar to each other as a whole. We also benchmark the performance of various quantum chemistry methods, including Hartree-Fock (HF) theory, second-order Møller-Plesset perturbation theory (MP2), and density functional theory (DFT). The DMC and recently developed DFT results of the stacking energy reasonably agree with the reference, while the HF, MP2, and conventional DFT methods give unsatisfactory results.

What makes the T c of monolayer FeSe on SrTiO 3 so high: a sign-problem-free quantum Monte Carlo study

DOE PAGES

Li, Zi-Xiang; Wang, Fa; Yao, Hong; ...

2016-04-30

Monolayer FeSe films grown on SrTiO 3 (STO) substrate show superconducting gap-opening temperatures (T c) which are almost an order of magnitude higher than those of the bulk FeSe and are highest among all known Fe-based superconductors. Angle-resolved photoemission spectroscopy observed “replica bands” suggesting the importance of the interaction between FeSe electrons and STO phonons. These facts rejuvenated the quest for T c enhancement mechanisms in iron-based, especially iron-chalcogenide, superconductors. Here, we perform the first numerically-exact sign-problem-free quantum Monte Carlo simulations to iron-based superconductors. We (1) study the electronic pairing mechanism intrinsic to heavily electron doped FeSe films, and (2)more » examine the effects of electron–phonon interaction between FeSe and STO as well as nematic fluctuations on T c. Armed with these results, we return to the question “what makes the T c of monolayer FeSe on SrTiO 3 so high?” in the conclusion and discussions.« less

Spectroscopic accuracy directly from quantum chemistry: application to ground and excited states of beryllium dimer.

PubMed

Sharma, Sandeep; Yanai, Takeshi; Booth, George H; Umrigar, C J; Chan, Garnet Kin-Lic

2014-03-14

We combine explicit correlation via the canonical transcorrelation approach with the density matrix renormalization group and initiator full configuration interaction quantum Monte Carlo methods to compute a near-exact beryllium dimer curve, without the use of composite methods. In particular, our direct density matrix renormalization group calculations produce a well-depth of D(e) = 931.2 cm(-1) which agrees very well with recent experimentally derived estimates D(e) = 929.7±2 cm(-1) [J. M. Merritt, V. E. Bondybey, and M. C. Heaven, Science 324, 1548 (2009)] and D(e) = 934.6 cm(-1) [K. Patkowski, V. Špirko, and K. Szalewicz, Science 326, 1382 (2009)], as well the best composite theoretical estimates, D(e) = 938±15 cm(-1) [K. Patkowski, R. Podeszwa, and K. Szalewicz, J. Phys. Chem. A 111, 12822 (2007)] and D(e) = 935.1±10 cm(-1) [J. Koput, Phys. Chem. Chem. Phys. 13, 20311 (2011)]. Our results suggest possible inaccuracies in the functional form of the potential used at shorter bond lengths to fit the experimental data [J. M. Merritt, V. E. Bondybey, and M. C. Heaven, Science 324, 1548 (2009)]. With the density matrix renormalization group we also compute near-exact vertical excitation energies at the equilibrium geometry. These provide non-trivial benchmarks for quantum chemical methods for excited states, and illustrate the surprisingly large error that remains for 1 ¹Σ(g)⁻ state with approximate multi-reference configuration interaction and equation-of-motion coupled cluster methods. Overall, we demonstrate that explicitly correlated density matrix renormalization group and initiator full configuration interaction quantum Monte Carlo methods allow us to fully converge to the basis set and correlation limit of the non-relativistic Schrödinger equation in small molecules.

Hexagonal boron nitride and water interaction parameters

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wu, Yanbin; Aluru, Narayana R., E-mail: aluru@illinois.edu; Wagner, Lucas K.

2016-04-28

The study of hexagonal boron nitride (hBN) in microfluidic and nanofluidic applications at the atomic level requires accurate force field parameters to describe the water-hBN interaction. In this work, we begin with benchmark quality first principles quantum Monte Carlo calculations on the interaction energy between water and hBN, which are used to validate random phase approximation (RPA) calculations. We then proceed with RPA to derive force field parameters, which are used to simulate water contact angle on bulk hBN, attaining a value within the experimental uncertainties. This paper demonstrates that end-to-end multiscale modeling, starting at detailed many-body quantum mechanics andmore » ending with macroscopic properties, with the approximations controlled along the way, is feasible for these systems.« less

QMCPACK : an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids

DOE PAGES

Kim, Jeongnim; Baczewski, Andrew T.; Beaudet, Todd D.; ...

2018-04-19

QMCPACK is an open source quantum Monte Carlo package for ab-initio electronic structure calculations. It supports calculations of metallic and insulating solids, molecules, atoms, and some model Hamiltonians. Implemented real space quantum Monte Carlo algorithms include variational, diffusion, and reptation Monte Carlo. QMCPACK uses Slater-Jastrow type trial wave functions in conjunction with a sophisticated optimizer capable of optimizing tens of thousands of parameters. The orbital space auxiliary field quantum Monte Carlo method is also implemented, enabling cross validation between different highly accurate methods. The code is specifically optimized for calculations with large numbers of electrons on the latest high performancemore » computing architectures, including multicore central processing unit (CPU) and graphical processing unit (GPU) systems. We detail the program’s capabilities, outline its structure, and give examples of its use in current research calculations. The package is available at http://www.qmcpack.org.« less

QMCPACK : an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kim, Jeongnim; Baczewski, Andrew T.; Beaudet, Todd D.

QMCPACK is an open source quantum Monte Carlo package for ab-initio electronic structure calculations. It supports calculations of metallic and insulating solids, molecules, atoms, and some model Hamiltonians. Implemented real space quantum Monte Carlo algorithms include variational, diffusion, and reptation Monte Carlo. QMCPACK uses Slater-Jastrow type trial wave functions in conjunction with a sophisticated optimizer capable of optimizing tens of thousands of parameters. The orbital space auxiliary field quantum Monte Carlo method is also implemented, enabling cross validation between different highly accurate methods. The code is specifically optimized for calculations with large numbers of electrons on the latest high performancemore » computing architectures, including multicore central processing unit (CPU) and graphical processing unit (GPU) systems. We detail the program’s capabilities, outline its structure, and give examples of its use in current research calculations. The package is available at http://www.qmcpack.org.« less

Quantum Monte Carlo Methods for First Principles Simulation of Liquid Water

ERIC Educational Resources Information Center

Gergely, John Robert

2009-01-01

Obtaining an accurate microscopic description of water structure and dynamics is of great interest to molecular biology researchers and in the physics and quantum chemistry simulation communities. This dissertation describes efforts to apply quantum Monte Carlo methods to this problem with the goal of making progress toward a fully "ab initio"…

Monte Carlo analysis of megavoltage x-ray interaction-induced signal and noise in cadmium tungstate detectors for cargo container inspection

NASA Astrophysics Data System (ADS)

Kim, J.; Park, J.; Kim, J.; Kim, D. W.; Yun, S.; Lim, C. H.; Kim, H. K.

2016-11-01

For the purpose of designing an x-ray detector system for cargo container inspection, we have investigated the energy-absorption signal and noise in CdWO4 detectors for megavoltage x-ray photons. We describe the signal and noise measures, such as quantum efficiency, average energy absorption, Swank noise factor, and detective quantum efficiency (DQE), in terms of energy moments of absorbed energy distributions (AEDs) in a detector. The AED is determined by using a Monte Carlo simulation. The results show that the signal-related measures increase with detector thickness. However, the improvement of Swank noise factor with increasing thickness is weak, and this energy-absorption noise characteristic dominates the DQE performance. The energy-absorption noise mainly limits the signal-to-noise performance of CdWO4 detectors operated at megavoltage x-ray beam.

Computational Studies of Strongly Correlated Quantum Matter

NASA Astrophysics Data System (ADS)

Shi, Hao

The study of strongly correlated quantum many-body systems is an outstanding challenge. Highly accurate results are needed for the understanding of practical and fundamental problems in condensed-matter physics, high energy physics, material science, quantum chemistry and so on. Our familiar mean-field or perturbative methods tend to be ineffective. Numerical simulations provide a promising approach for studying such systems. The fundamental difficulty of numerical simulation is that the dimension of the Hilbert space needed to describe interacting systems increases exponentially with the system size. Quantum Monte Carlo (QMC) methods are one of the best approaches to tackle the problem of enormous Hilbert space. They have been highly successful for boson systems and unfrustrated spin models. For systems with fermions, the exchange symmetry in general causes the infamous sign problem, making the statistical noise in the computed results grow exponentially with the system size. This hinders our understanding of interesting physics such as high-temperature superconductivity, metal-insulator phase transition. In this thesis, we present a variety of new developments in the auxiliary-field quantum Monte Carlo (AFQMC) methods, including the incorporation of symmetry in both the trial wave function and the projector, developing the constraint release method, using the force-bias to drastically improve the efficiency in Metropolis framework, identifying and solving the infinite variance problem, and sampling Hartree-Fock-Bogoliubov wave function. With these developments, some of the most challenging many-electron problems are now under control. We obtain an exact numerical solution of two-dimensional strongly interacting Fermi atomic gas, determine the ground state properties of the 2D Fermi gas with Rashba spin-orbit coupling, provide benchmark results for the ground state of the two-dimensional Hubbard model, and establish that the Hubbard model has a stripe order in the underdoped region.

Calculating Potential Energy Curves with Quantum Monte Carlo

NASA Astrophysics Data System (ADS)

Powell, Andrew D.; Dawes, Richard

2014-06-01

Quantum Monte Carlo (QMC) is a computational technique that can be applied to the electronic Schrödinger equation for molecules. QMC methods such as Variational Monte Carlo (VMC) and Diffusion Monte Carlo (DMC) have demonstrated the capability of capturing large fractions of the correlation energy, thus suggesting their possible use for high-accuracy quantum chemistry calculations. QMC methods scale particularly well with respect to parallelization making them an attractive consideration in anticipation of next-generation computing architectures which will involve massive parallelization with millions of cores. Due to the statistical nature of the approach, in contrast to standard quantum chemistry methods, uncertainties (error-bars) are associated with each calculated energy. This study focuses on the cost, feasibility and practical application of calculating potential energy curves for small molecules with QMC methods. Trial wave functions were constructed with the multi-configurational self-consistent field (MCSCF) method from GAMESS-US.[1] The CASINO Monte Carlo quantum chemistry package [2] was used for all of the DMC calculations. An overview of our progress in this direction will be given. References: M. W. Schmidt et al. J. Comput. Chem. 14, 1347 (1993). R. J. Needs et al. J. Phys.: Condensed Matter 22, 023201 (2010).

Analytic continuation of quantum Monte Carlo data by stochastic analytical inference.

PubMed

Fuchs, Sebastian; Pruschke, Thomas; Jarrell, Mark

2010-05-01

We present an algorithm for the analytic continuation of imaginary-time quantum Monte Carlo data which is strictly based on principles of Bayesian statistical inference. Within this framework we are able to obtain an explicit expression for the calculation of a weighted average over possible energy spectra, which can be evaluated by standard Monte Carlo simulations, yielding as by-product also the distribution function as function of the regularization parameter. Our algorithm thus avoids the usual ad hoc assumptions introduced in similar algorithms to fix the regularization parameter. We apply the algorithm to imaginary-time quantum Monte Carlo data and compare the resulting energy spectra with those from a standard maximum-entropy calculation.

Charge-transfer excited states: Seeking a balanced and efficient wave function ansatz in variational Monte Carlo

DOE PAGES

Blunt, Nick S.; Neuscamman, Eric

2017-11-16

We present a simple and efficient wave function ansatz for the treatment of excited charge-transfer states in real-space quantum Monte Carlo methods. Using the recently-introduced variation-after-response method, this ansatz allows a crucial orbital optimization step to be performed beyond a configuration interaction singles expansion, while only requiring calculation of two Slater determinant objects. As a result, we demonstrate this ansatz for the illustrative example of the stretched LiF molecule, for a range of excited states of formaldehyde, and finally for the more challenging ethylene-tetrafluoroethylene molecule.

Excited states from quantum Monte Carlo in the basis of Slater determinants

DOE Office of Scientific and Technical Information (OSTI.GOV)

Humeniuk, Alexander; Mitrić, Roland, E-mail: roland.mitric@uni-wuerzburg.de

2014-11-21

Building on the full configuration interaction quantum Monte Carlo (FCIQMC) algorithm introduced recently by Booth et al. [J. Chem. Phys. 131, 054106 (2009)] to compute the ground state of correlated many-electron systems, an extension to the computation of excited states (exFCIQMC) is presented. The Hilbert space is divided into a large part consisting of pure Slater determinants and a much smaller orthogonal part (the size of which is controlled by a cut-off threshold), from which the lowest eigenstates can be removed efficiently. In this way, the quantum Monte Carlo algorithm is restricted to the orthogonal complement of the lower excitedmore » states and projects out the next highest excited state. Starting from the ground state, higher excited states can be found one after the other. The Schrödinger equation in imaginary time is solved by the same population dynamics as in the ground state algorithm with modified probabilities and matrix elements, for which working formulae are provided. As a proof of principle, the method is applied to lithium hydride in the 3-21G basis set and to the helium dimer in the aug-cc-pVDZ basis set. It is shown to give the correct electronic structure for all bond lengths. Much more testing will be required before the applicability of this method to electron correlation problems of interesting size can be assessed.« less

Impurity in a Bose-Einstein condensate: Study of the attractive and repulsive branch using quantum Monte Carlo methods

NASA Astrophysics Data System (ADS)

Ardila, L. A. Peña; Giorgini, S.

2015-09-01

We investigate the properties of an impurity immersed in a dilute Bose gas at zero temperature using quantum Monte Carlo methods. The interactions between bosons are modeled by a hard-sphere potential with scattering length a , whereas the interactions between the impurity and the bosons are modeled by a short-range, square-well potential where both the sign and the strength of the scattering length b can be varied by adjusting the well depth. We characterize the attractive and the repulsive polaron branch by calculating the binding energy and the effective mass of the impurity. Furthermore, we investigate the structural properties of the bath, such as the impurity-boson contact parameter and the change of the density profile around the impurity. At the unitary limit of the impurity-boson interaction, we find that the effective mass of the impurity remains smaller than twice its bare mass, while the binding energy scales with ℏ2n2 /3/m , where n is the density of the bath and m is the common mass of the impurity and the bosons in the bath. The implications for the phase diagram of binary Bose-Bose mixtures at low concentrations are also discussed.

Quantum-Noise-Limited Sensitivity Enhancement of a Passive Optical Cavity by a Fast-Light Medium

NASA Technical Reports Server (NTRS)

Smith, David D.; Luckay, H. A.; Chang, Hongrok; Myneni, Krishna

2016-01-01

We demonstrate for a passive optical cavity containing a dispersive atomic medium, the increase in scale factor near the critical anomalous dispersion is not cancelled by mode broadening or attenuation, resulting in an overall increase in the predicted quantum-noise-limited sensitivity. Enhancements of over two orders of magnitude are measured in the scale factor, which translates to greater than an order-of-magnitude enhancement in the predicted quantum-noise-limited measurement precision, by temperature tuning a low-pressure vapor of non-interacting atoms in a low-finesse cavity close to the critical anomalous dispersion condition. The predicted enhancement in sensitivity is confirmed through Monte-Carlo numerical simulations.

Nuclear reaction measurements on tissue-equivalent materials and GEANT4 Monte Carlo simulations for hadrontherapy

NASA Astrophysics Data System (ADS)

De Napoli, M.; Romano, F.; D'Urso, D.; Licciardello, T.; Agodi, C.; Candiano, G.; Cappuzzello, F.; Cirrone, G. A. P.; Cuttone, G.; Musumarra, A.; Pandola, L.; Scuderi, V.

2014-12-01

When a carbon beam interacts with human tissues, many secondary fragments are produced into the tumor region and the surrounding healthy tissues. Therefore, in hadrontherapy precise dose calculations require Monte Carlo tools equipped with complex nuclear reaction models. To get realistic predictions, however, simulation codes must be validated against experimental results; the wider the dataset is, the more the models are finely tuned. Since no fragmentation data for tissue-equivalent materials at Fermi energies are available in literature, we measured secondary fragments produced by the interaction of a 55.6 MeV u-1 12C beam with thick muscle and cortical bone targets. Three reaction models used by the Geant4 Monte Carlo code, the Binary Light Ions Cascade, the Quantum Molecular Dynamic and the Liege Intranuclear Cascade, have been benchmarked against the collected data. In this work we present the experimental results and we discuss the predictive power of the above mentioned models.

Hybrid Monte Carlo approach to the entanglement entropy of interacting fermions

NASA Astrophysics Data System (ADS)

Drut, Joaquín E.; Porter, William J.

2015-09-01

The Monte Carlo calculation of Rényi entanglement entropies Sn of interacting fermions suffers from a well-known signal-to-noise problem, even for a large number of situations in which the infamous sign problem is absent. A few methods have been proposed to overcome this issue, such as ensemble switching and the use of auxiliary partition-function ratios. Here, we present an approach that builds on the recently proposed free-fermion decomposition method; it incorporates entanglement in the probability measure in a natural way; it takes advantage of the hybrid Monte Carlo algorithm (an essential tool in lattice quantum chromodynamics and other gauge theories with dynamical fermions); and it does not suffer from noise problems. This method displays no sign problem for the same cases as other approaches and is therefore useful for a wide variety of systems. As a proof of principle, we calculate S2 for the one-dimensional, half-filled Hubbard model and compare with results from exact diagonalization and the free-fermion decomposition method.

Auxiliary-Field Quantum Monte Carlo Simulations of Strongly-Correlated Systems, the Final Report

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chang, C.

In this final report, we present preliminary results of ground state phases of interacting spinless Dirac fermions. The name "Dirac fermion" originates from the fact that low-energy excitations of electrons hopping on the honeycomb lattice are described by a relativistic Dirac equation. Dirac fermions have received much attention particularly after the seminal work of Haldale1 which shows that the quantum Hall physics can be realized on the honeycomb lattice without magnetic fields. Haldane's work later becomes the foundation of topological insulators (TIs). While the physics of TIs is based largely on spin-orbit coupled non-interacting electrons, it was conjectured that topologicalmore » insulators can be induced by strong correlations alone.« less

Event Generators for Simulating Heavy Ion Interactions of Interest in Evaluating Risks in Human Spaceflight

NASA Technical Reports Server (NTRS)

Wilson, Thomas L.; Pinsky, Lawrence; Andersen, Victor; Empl, Anton; Lee, Kerry; Smirmov, Georgi; Zapp, Neal; Ferrari, Alfredo; Tsoulou, Katerina; Roesler, Stefan;

Microsolvation of Cl anion by water clusters: Pertubative Monte Carlo simulations using a hybrid HF/MM potential

NASA Astrophysics Data System (ADS)

Truong, Thanh N.; Stefanovich, Eugene V.

1997-05-01

We present a study of micro-solvation of Cl anion by water clusters of the size up to seven molecules using a perturbative Monte Carlo approach with a hybrid HF/MM potential. In this approach, a perturbation theory was used to avoid performing full SCF calculations at every Monte Carlo step. In this study, the anion is treated quantum mechanically at the HF/6-31G ∗ level of theory while interactions between solvent waters are presented by the TIP3P potential force field. Analysis on the solvent induced dipole moment of the ion indicates that the Cl anion resides most of the time on the surface of the clusters. Accuracy of the perturbative MC approach is also discussed.

Quantum interference and Monte Carlo simulations of multiparticle production

NASA Astrophysics Data System (ADS)

Bialas, A.; Krzywicki, A.

1995-02-01

We show that the effects of quantum interference can be implemented in Monte Carlo generators by modelling the generalized Wigner functions. A specific prescription for an appropriate modification of the weights of events produced by standard generators is proposed.

Exact Dynamics via Poisson Process: a unifying Monte Carlo paradigm

NASA Astrophysics Data System (ADS)

Gubernatis, James

2014-03-01

A common computational task is solving a set of ordinary differential equations (o.d.e.'s). A little known theorem says that the solution of any set of o.d.e.'s is exactly solved by the expectation value over a set of arbitary Poisson processes of a particular function of the elements of the matrix that defines the o.d.e.'s. The theorem thus provides a new starting point to develop real and imaginary-time continous-time solvers for quantum Monte Carlo algorithms, and several simple observations enable various quantum Monte Carlo techniques and variance reduction methods to transfer to a new context. I will state the theorem, note a transformation to a very simple computational scheme, and illustrate the use of some techniques from the directed-loop algorithm in context of the wavefunction Monte Carlo method that is used to solve the Lindblad master equation for the dynamics of open quantum systems. I will end by noting that as the theorem does not depend on the source of the o.d.e.'s coming from quantum mechanics, it also enables the transfer of continuous-time methods from quantum Monte Carlo to the simulation of various classical equations of motion heretofore only solved deterministically.

The He2 potential at small distances

NASA Technical Reports Server (NTRS)

Ceperley, D. M.; Partridge, H.

1986-01-01

Quantum Monte Carlo methods have been used to determine the exact Born-Oppenheimer interaction energy of two helium atoms with internuclear separations between 0.5 and 1.8 A. There is reasonable agreement with potentials derived from scattering data, however the semiempirical Aziz potential is too repulsive for separation less than 1.8 A. A new potential for this region is proposed.

Size-dependent quantum diffusion of Gd atoms within Fe nano-corrals

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hu, J.; Cao, R. X.; Miao, B. F.

2013-12-01

We systematically studied the size-dependent quantum diffusion of Gd atoms within Fe circular quantum corrals on Ag(111). By varying the size of the quantum corrals, different types of patterns are observed inside the corrals, including a single dot and circular orbits for the diffusion of Gd adatoms. In addition, the motion of the adatoms also forms circular-like orbits outside the corral. Via quantitative analysis, we confirm that the regions with adatoms' high visiting probability are consistent with the positions of the local electronic density-of-states maxima, both inside and outside the corrals within a < 0.2 nm offset. The results agreemore » well with kinetic Monte Carlo simulations that utilize the experimentally determined interaction between Gd and Fe circular corrals. These findings demonstrate that one can engineer adatom motion by controlling the size of the quantum corrals.« less

Classical and quantum filaments in the ground state of trapped dipolar Bose gases

NASA Astrophysics Data System (ADS)

Cinti, Fabio; Boninsegni, Massimo

2017-07-01

We study, by quantum Monte Carlo simulations, the ground state of a harmonically confined dipolar Bose gas with aligned dipole moments and with the inclusion of a repulsive two-body potential of varying range. Two different limits can clearly be identified, namely, a classical one in which the attractive part of the dipolar interaction dominates and the system forms an ordered array of parallel filaments and a quantum-mechanical one, wherein filaments are destabilized by zero-point motion, and eventually the ground state becomes a uniform cloud. The physical character of the system smoothly evolves from classical to quantum mechanical as the range of the repulsive two-body potential increases. An intermediate regime is observed in which ordered filaments are still present, albeit forming different structures from the ones predicted classically; quantum-mechanical exchanges of indistinguishable particles across different filaments allow phase coherence to be established, underlying a global superfluid response.

Quantum Phase Transitions in the Bose Hubbard Model and in a Bose-Fermi Mixture

NASA Astrophysics Data System (ADS)

Duchon, Eric Nicholas

Ultracold atomic gases may be the ultimate quantum simulator. These isolated systems have the lowest temperatures in the observable universe, and their properties and interactions can be precisely and accurately tuned across a full spectrum of behaviors, from few-body physics to highly-correlated many-body effects. The ability to impose potentials on and tune interactions within ultracold gases to mimic complex systems mean they could become a theorist's playground. One of their great strengths, however, is also one of the largest obstacles to this dream: isolation. This thesis touches on both of these themes. First, methods to characterize phases and quantum critical points, and to construct finite temperature phase diagrams using experimentally accessible observables in the Bose Hubbard model are discussed. Then, the transition from a weakly to a strongly interacting Bose-Fermi mixture in the continuum is analyzed using zero temperature numerical techniques. Real materials can be emulated by ultracold atomic gases loaded into optical lattice potentials. We discuss the characteristics of a single boson species trapped in an optical lattice (described by the Bose Hubbard model) and the hallmarks of the quantum critical region that separates the superfluid and the Mott insulator ground states. We propose a method to map the quantum critical region using the single, experimentally accessible, local quantity R, the ratio of compressibility to local number fluctuations. The procedure to map a phase diagram with R is easily generalized to inhomogeneous systems and generic many-body Hamiltonians. We illustrate it here using quantum Monte Carlo simulations of the 2D Bose Hubbard model. Secondly, we investigate the transition from a degenerate Fermi gas weakly coupled to a Bose Einstein condensate to the strong coupling limit of composite boson-fermion molecules. We propose a variational wave function to investigate the ground state properties of such a Bose-Fermi mixture with equal population, as a function of increasing attraction between bosons and fermions. The variational wave function captures the weak and the strong coupling limits and at intermediate coupling we make two predictions using zero temperature quantum Monte Carlo methods: (I) a complete destruction of the atomic Fermi surface and emergence of a molecular Fermi sea that coexists with a remnant of the Bose-Einstein condensate, and (II) evidence for enhanced short-ranged fermion-fermion correlations mediated by bosons.

Emergence of liquid crystalline order in the lowest Landau level of a quantum Hall system with internal anisotropy

NASA Astrophysics Data System (ADS)

Ciftja, Orion

2018-05-01

It has now become evident that interplay between internal anisotropy parameters (such as electron mass anisotropy and/or anisotropic coupling of electrons to the substrate) and electron-electron correlation effects can create a rich variety of possibilities especially in quantum Hall systems. The electron mass anisotropy or material substrate effects (for example, the piezoelectric effect in GaAs) can lead to an effective anisotropic interaction potential between electrons. For lack of knowledge of realistic ab-initio potentials that may describe such effects, we adopt a phenomenological approach and assume that an anisotropic Coulomb interaction potential mimics the internal anisotropy of the system. In this work we investigate the emergence of liquid crystalline order at filling factor ν = 1/6 of the lowest Landau level, a state very close to the point where a transition from the liquid to the Wigner solid happens. We consider small finite systems of electrons interacting with an anisotropic Coulomb interaction potential and study the energy stability of an anisotropic liquid crystalline state relative to its isotropic Fermi-liquid counterpart. Quantum Monte Carlo simulation results in disk geometry show stabilization of liquid crystalline order driven by an anisotropic Coulomb interaction potential at all values of the interaction anisotropy parameter studied.

Quantum Monte Carlo calculations of two neutrons in finite volume

DOE PAGES

Klos, P.; Lynn, J. E.; Tews, I.; ...

2016-11-18

Ab initio calculations provide direct access to the properties of pure neutron systems that are challenging to study experimentally. In addition to their importance for fundamental physics, their properties are required as input for effective field theories of the strong interaction. In this work, we perform auxiliary-field diffusion Monte Carlo calculations of the ground state and first excited state of two neutrons in a finite box, considering a simple contact potential as well as chiral effective field theory interactions. We compare the results against exact diagonalizations and present a detailed analysis of the finite-volume effects, whose understanding is crucial formore » determining observables from the calculated energies. Finally, using the Lüscher formula, we extract the low-energy S-wave scattering parameters from ground- and excited-state energies for different box sizes.« less

Superclimbing dislocation with a Coulomb-type interaction between jogs

NASA Astrophysics Data System (ADS)

Liu, Longxiang; Kuklov, Anatoly B.

2018-03-01

The main candidate for the superfluid pathways in solid 4He are dislocations with Burgers vector along the hcp symmetry axis. Here we focus on the quantum behavior of a generic edge dislocation which can perform superclimb; that is, it can climb due to the superflow along its core. The role of the long-range elastic interactions between jogs is addressed by Monte Carlo simulations. It is found that such interactions do not change qualitatively the phase diagram found without accounting for the long-range forces. Their main effect consists of renormalizing the effective scale determining the compressibility of the dislocation in the Tomonaga-Luttinger liquid phase. It is also found that the quantum rough phase of the dislocation can be well described within the Gaussian approximation which features off-diagonal long-range order (ODLRO) in one dimension for the superfluid order parameter along the core.

Band and Correlated Insulators of Cold Fermions in a Mesoscopic Lattice

NASA Astrophysics Data System (ADS)

Lebrat, Martin; Grišins, Pjotrs; Husmann, Dominik; Häusler, Samuel; Corman, Laura; Giamarchi, Thierry; Brantut, Jean-Philippe; Esslinger, Tilman

2018-01-01

We investigate the transport properties of neutral, fermionic atoms passing through a one-dimensional quantum wire containing a mesoscopic lattice. The lattice is realized by projecting individually controlled, thin optical barriers on top of a ballistic conductor. Building an increasingly longer lattice, one site after another, we observe and characterize the emergence of a band insulating phase, demonstrating control over quantum-coherent transport. We explore the influence of atom-atom interactions and show that the insulating state persists as contact interactions are tuned from moderately to strongly attractive. Using bosonization and classical Monte Carlo simulations, we analyze such a model of interacting fermions and find good qualitative agreement with the data. The robustness of the insulating state supports the existence of a Luther-Emery liquid in the one-dimensional wire. Our work realizes a tunable, site-controlled lattice Fermi gas strongly coupled to reservoirs, which is an ideal test bed for nonequilibrium many-body physics.

Path-integral simulation of solids.

PubMed

Herrero, C P; Ramírez, R

2014-06-11

The path-integral formulation of the statistical mechanics of quantum many-body systems is described, with the purpose of introducing practical techniques for the simulation of solids. Monte Carlo and molecular dynamics methods for distinguishable quantum particles are presented, with particular attention to the isothermal-isobaric ensemble. Applications of these computational techniques to different types of solids are reviewed, including noble-gas solids (helium and heavier elements), group-IV materials (diamond and elemental semiconductors), and molecular solids (with emphasis on hydrogen and ice). Structural, vibrational, and thermodynamic properties of these materials are discussed. Applications also include point defects in solids (structure and diffusion), as well as nuclear quantum effects in solid surfaces and adsorbates. Different phenomena are discussed, as solid-to-solid and orientational phase transitions, rates of quantum processes, classical-to-quantum crossover, and various finite-temperature anharmonic effects (thermal expansion, isotopic effects, electron-phonon interactions). Nuclear quantum effects are most remarkable in the presence of light atoms, so that especial emphasis is laid on solids containing hydrogen as a constituent element or as an impurity.

Determinant quantum Monte Carlo study of the two-dimensional single-band Hubbard-Holstein model

DOE PAGES

Johnston, S.; Nowadnick, E. A.; Kung, Y. F.; ...

2013-06-24

Here, we performed numerical studies of the Hubbard-Holstein model in two dimensions using determinant quantum Monte Carlo (DQMC). We also present details of the method, emphasizing the treatment of the lattice degrees of freedom, and then study the filling and behavior of the fermion sign as a function of model parameters. We find a region of parameter space with large Holstein coupling where the fermion sign recovers despite large values of the Hubbard interaction. This indicates that studies of correlated polarons at finite carrier concentrations are likely accessible to DQMC simulations. We then restrict ourselves to the half-filled model andmore » examine the evolution of the antiferromagnetic structure factor, other metrics for antiferromagnetic and charge-density-wave order, and energetics of the electronic and lattice degrees of freedom as a function of electron-phonon coupling. From this we find further evidence for a competition between charge-density-wave and antiferromagnetic order at half- filling.« less

Structural instability in polyacene: A projector quantum Monte Carlo study

NASA Astrophysics Data System (ADS)

Srinivasan, Bhargavi; Ramasesha, S.

1998-04-01

We have studied polyacene within the Hubbard model to explore the effect of electron correlations on the Peierls' instability in a system marginally away from one dimension. We employ the projector quantum Monte Carlo method to obtain ground-state estimates of the energy and various correlation functions. We find strong similarities between polyacene and polyacetylene which can be rationalized from the real-space valence-bond arguments of Mazumdar and Dixit. Electron correlations tend to enhance the Peierls' instability in polyacene. This enhancement appears to attain a maximum at U/t~3.0, and the maximum shifts to larger values when the alternation parameter is increased. The system shows no tendency to destroy the imposed bond-alternation pattern, as evidenced by the bond-bond correlations. The cis distortion is seen to be favored over the trans distortion. The spin-spin correlations show that undistorted polyacene is susceptible to a spin-density-wave distortion for large interaction strength. The charge-charge correlations indicate the absence of a charge-density-wave distortion for the parameters studied.

Binding and Diffusion of Lithium in Graphite: Quantum Monte Carlo Benchmarks and Validation of van der Waals Density Functional Methods

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ganesh, P.; Kim, Jeongnim; Park, Changwon

2014-11-03

In highly accurate diffusion quantum Monte Carlo (QMC) studies of the adsorption and diffusion of atomic lithium in AA-stacked graphite are compared with van der Waals-including density functional theory (DFT) calculations. Predicted QMC lattice constants for pure AA graphite agree with experiment. Pure AA-stacked graphite is shown to challenge many van der Waals methods even when they are accurate for conventional AB graphite. Moreover, the highest overall DFT accuracy, considering pure AA-stacked graphite as well as lithium binding and diffusion, is obtained by the self-consistent van der Waals functional vdW-DF2, although errors in binding energies remain. Empirical approaches based onmore » point charges such as DFT-D are inaccurate unless the local charge transfer is assessed. Our results demonstrate that the lithium carbon system requires a simultaneous highly accurate description of both charge transfer and van der Waals interactions, favoring self-consistent approaches.« less

Quantum Monte Carlo Studies of Bulk and Few- or Single-Layer Black Phosphorus

NASA Astrophysics Data System (ADS)

Shulenburger, Luke; Baczewski, Andrew; Zhu, Zhen; Guan, Jie; Tomanek, David

2015-03-01

The electronic and optical properties of phosphorus depend strongly on the structural properties of the material. Given the limited experimental information on the structure of phosphorene, it is natural to turn to electronic structure calculations to provide this information. Unfortunately, given phosphorus' propensity to form layered structures bound by van der Waals interactions, standard density functional theory methods provide results of uncertain accuracy. Recently, it has been demonstrated that Quantum Monte Carlo (QMC) methods achieve high accuracy when applied to solids in which van der Waals forces play a significant role. In this talk, we will present QMC results from our recent calculations on black phosphorus, focusing on the structural and energetic properties of monolayers, bilayers and bulk structures. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. DOE's National Nuclear Security Administration under Contract DE-AC04-94AL85000.

Stabilizing canonical-ensemble calculations in the auxiliary-field Monte Carlo method

NASA Astrophysics Data System (ADS)

Gilbreth, C. N.; Alhassid, Y.

2015-03-01

Quantum Monte Carlo methods are powerful techniques for studying strongly interacting Fermi systems. However, implementing these methods on computers with finite-precision arithmetic requires careful attention to numerical stability. In the auxiliary-field Monte Carlo (AFMC) method, low-temperature or large-model-space calculations require numerically stabilized matrix multiplication. When adapting methods used in the grand-canonical ensemble to the canonical ensemble of fixed particle number, the numerical stabilization increases the number of required floating-point operations for computing observables by a factor of the size of the single-particle model space, and thus can greatly limit the systems that can be studied. We describe an improved method for stabilizing canonical-ensemble calculations in AFMC that exhibits better scaling, and present numerical tests that demonstrate the accuracy and improved performance of the method.

Quantum Monte Carlo tunneling from quantum chemistry to quantum annealing

NASA Astrophysics Data System (ADS)

Mazzola, Guglielmo; Smelyanskiy, Vadim N.; Troyer, Matthias

2017-10-01

Quantum tunneling is ubiquitous across different fields, from quantum chemical reactions and magnetic materials to quantum simulators and quantum computers. While simulating the real-time quantum dynamics of tunneling is infeasible for high-dimensional systems, quantum tunneling also shows up in quantum Monte Carlo (QMC) simulations, which aim to simulate quantum statistics with resources growing only polynomially with the system size. Here we extend the recent results obtained for quantum spin models [Phys. Rev. Lett. 117, 180402 (2016), 10.1103/PhysRevLett.117.180402], and we study continuous-variable models for proton transfer reactions. We demonstrate that QMC simulations efficiently recover the scaling of ground-state tunneling rates due to the existence of an instanton path, which always connects the reactant state with the product. We discuss the implications of our results in the context of quantum chemical reactions and quantum annealing, where quantum tunneling is expected to be a valuable resource for solving combinatorial optimization problems.

Superconductivity mediated by quantum critical antiferromagnetic fluctuations: The rise and fall of hot spots

NASA Astrophysics Data System (ADS)

Wang, Xiaoyu; Schattner, Yoni; Berg, Erez; Fernandes, Rafael M.

2017-05-01

In several unconventional superconductors, the highest superconducting transition temperature Tc is found in a region of the phase diagram where the antiferromagnetic transition temperature extrapolates to zero, signaling a putative quantum critical point. The elucidation of the interplay between these two phenomena—high-Tc superconductivity and magnetic quantum criticality—remains an important piece of the complex puzzle of unconventional superconductivity. In this paper, we combine sign-problem-free quantum Monte Carlo simulations and field-theoretical analytical calculations to unveil the microscopic mechanism responsible for the superconducting instability of a general low-energy model, called the spin-fermion model. In this approach, low-energy electronic states interact with each other via the exchange of quantum critical magnetic fluctuations. We find that even in the regime of moderately strong interactions, both the superconducting transition temperature and the pairing susceptibility are governed not by the properties of the entire Fermi surface, but instead by the properties of small portions of the Fermi surface called hot spots. Moreover, Tc increases with increasing interaction strength, until it starts to saturate at the crossover from hot-spots-dominated to Fermi-surface-dominated pairing. Our work provides not only invaluable insights into the system parameters that most strongly affect Tc, but also important benchmarks to assess the origin of superconductivity in both microscopic models and actual materials.

Quantum magnetic phase transition in square-octagon lattice.

PubMed

Bao, An; Tao, Hong-Shuai; Liu, Hai-Di; Zhang, XiaoZhong; Liu, Wu-Ming

2014-11-05

Quantum magnetic phase transition in square-octagon lattice was investigated by cellular dynamical mean field theory combining with continuous time quantum Monte Carlo algorithm. Based on the systematic calculation on the density of states, the double occupancy and the Fermi surface evolution of square-octagon lattice, we presented the phase diagrams of this splendid many particle system. The competition between the temperature and the on-site repulsive interaction in the isotropic square-octagon lattice has shown that both antiferromagnetic and paramagnetic order can be found not only in the metal phase, but also in the insulating phase. Antiferromagnetic metal phase disappeared in the phase diagram that consists of the anisotropic parameter λ and the on-site repulsive interaction U while the other phases still can be detected at T = 0.17. The results found in this work may contribute to understand well the properties of some consuming systems that have square-octagon structure, quasi square-octagon structure, such as ZnO.

Dielectric response of periodic systems from quantum Monte Carlo calculations.

PubMed

Umari, P; Willamson, A J; Galli, Giulia; Marzari, Nicola

2005-11-11

We present a novel approach that allows us to calculate the dielectric response of periodic systems in the quantum Monte Carlo formalism. We employ a many-body generalization for the electric-enthalpy functional, where the coupling with the field is expressed via the Berry-phase formulation for the macroscopic polarization. A self-consistent local Hamiltonian then determines the ground-state wave function, allowing for accurate diffusion quantum Monte Carlo calculations where the polarization's fixed point is estimated from the average on an iterative sequence, sampled via forward walking. This approach has been validated for the case of an isolated hydrogen atom and then applied to a periodic system, to calculate the dielectric susceptibility of molecular-hydrogen chains. The results found are in excellent agreement with the best estimates obtained from the extrapolation of quantum-chemistry calculations.

Monte Carlo simulation of quantum Zeno effect in the brain

NASA Astrophysics Data System (ADS)

Georgiev, Danko

2015-12-01

Environmental decoherence appears to be the biggest obstacle for successful construction of quantum mind theories. Nevertheless, the quantum physicist Henry Stapp promoted the view that the mind could utilize quantum Zeno effect to influence brain dynamics and that the efficacy of such mental efforts would not be undermined by environmental decoherence of the brain. To address the physical plausibility of Stapp's claim, we modeled the brain using quantum tunneling of an electron in a multiple-well structure such as the voltage sensor in neuronal ion channels and performed Monte Carlo simulations of quantum Zeno effect exerted by the mind upon the brain in the presence or absence of environmental decoherence. The simulations unambiguously showed that the quantum Zeno effect breaks down for timescales greater than the brain decoherence time. To generalize the Monte Carlo simulation results for any n-level quantum system, we further analyzed the change of brain entropy due to the mind probing actions and proved a theorem according to which local projections cannot decrease the von Neumann entropy of the unconditional brain density matrix. The latter theorem establishes that Stapp's model is physically implausible but leaves a door open for future development of quantum mind theories provided the brain has a decoherence-free subspace.

Quantum phase transitions in effective spin-ladder models for graphene zigzag nanoribbons

NASA Astrophysics Data System (ADS)

Koop, Cornelie; Wessel, Stefan

2017-10-01

We examine the magnetic correlations in quantum spin models that were derived recently as effective low-energy theories for electronic correlation effects on the edge states of graphene nanoribbons. For this purpose, we employ quantum Monte Carlo simulations to access the large-distance properties, accounting for quantum fluctuations beyond mean-field-theory approaches to edge magnetism. For certain chiral nanoribbons, antiferromagnetic interedge couplings were previously found to induce a gapped quantum disordered ground state of the effective spin model. We find that the extended nature of the intraedge couplings in the effective spin model for zigzag nanoribbons leads to a quantum phase transition at a large, finite value of the interedge coupling. This quantum critical point separates the quantum disordered region from a gapless phase of stable edge magnetism at weak intraedge coupling, which includes the ground states of spin-ladder models for wide zigzag nanoribbons. To study the quantum critical behavior, the effective spin model can be related to a model of two antiferromagnetically coupled Haldane-Shastry spin-half chains with long-ranged ferromagnetic intrachain couplings. The results for the critical exponents are compared also to several recent renormalization-group calculations for related long-ranged interacting quantum systems.

Fermion-induced quantum critical points.

PubMed

Li, Zi-Xiang; Jiang, Yi-Fan; Jian, Shao-Kai; Yao, Hong

2017-08-22

A unified theory of quantum critical points beyond the conventional Landau-Ginzburg-Wilson paradigm remains unknown. According to Landau cubic criterion, phase transitions should be first-order when cubic terms of order parameters are allowed by symmetry in the Landau-Ginzburg free energy. Here, from renormalization group analysis, we show that second-order quantum phase transitions can occur at such putatively first-order transitions in interacting two-dimensional Dirac semimetals. As such type of Landau-forbidden quantum critical points are induced by gapless fermions, we call them fermion-induced quantum critical points. We further introduce a microscopic model of SU(N) fermions on the honeycomb lattice featuring a transition between Dirac semimetals and Kekule valence bond solids. Remarkably, our large-scale sign-problem-free Majorana quantum Monte Carlo simulations show convincing evidences of a fermion-induced quantum critical points for N = 2, 3, 4, 5 and 6, consistent with the renormalization group analysis. We finally discuss possible experimental realizations of the fermion-induced quantum critical points in graphene and graphene-like materials.Quantum phase transitions are governed by Landau-Ginzburg theory and the exceptions are rare. Here, Li et al. propose a type of Landau-forbidden quantum critical points induced by gapless fermions in two-dimensional Dirac semimetals.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shulenburger, Luke; Baczewski, A. D.; Zhu, Z.

Sensitive dependence of the electronic structure on the number of layers in few-layer phosphorene raises a question about the true nature of the interlayer interaction in so-called van der Waals (vdW) solids . We performed quantum Monte Carlo calculations and found that the interlayer interaction in bulk black phosphorus and related few-layer phosphorene is associated with a significant charge redistribution that is incompatible with purely dispersive forces and not captured by density functional theory calculations with different vdW corrected functionals. Lastly, these findings confirm the necessity of more sophisticated treatment of nonlocal electron correlation in total energy calculations.

Quantum Monte Carlo for the x-ray absorption spectrum of pyrrole at the nitrogen K-edge

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zubarev, Dmitry Yu.; Austin, Brian M.; Lester, William A. Jr.

Fixed-node diffusion Monte Carlo (FNDMC) is used to simulate the x-ray absorption spectrum of a gas-phase pyrrole molecule at the nitrogen K-edge. Trial wave functions for core-excited states are constructed from ground-state Kohn-Sham determinants substituted with singly occupied natural orbitals from configuration interaction with single excitations calculations of the five lowest valence-excited triplet states. The FNDMC ionization potential (IP) is found to lie within 0.3 eV of the experimental value of 406.1 {+-} 0.1 eV. The transition energies to anti-bonding virtual orbitals match the experimental spectrum after alignment of IP values and agree with the existing assignments.

Montelukast photodegradation: elucidation of Ф-order kinetics, determination of quantum yields and application to actinometry.

PubMed

Maafi, Mounir; Maafi, Wassila

2014-08-25

A recently developed Ф-order semi-emperical integrated rate-law for photoreversible AB(2Ф) reactions has been successfully applied to investigate Montelukast sodium (Monte) photodegradation kinetics in ethanol. The model equations also served to propose a new stepwise kinetic elucidation method valid for any AB(2Ф) system and its application to the determination of Monte's forward (Ф(λ(irr))(A-->B)) and reverse (Ф(λ(irr))(B-->A)) quantum yields at various irradiation wavelengths. It has been found that Ф(λ(irr))(A-->B) undergoes a 15-fold increase with wavelength between 220 and 360 nm, with the spectral section 250-360 nm representing Monte effective photodegradation causative range. The reverse quantum yield values were generally between 12 and 54% lower than those recorded for Ф(λ(irr))(A-->B), with the trans-isomer (Monte) converting almost completely to its cis-counterpart at high irradiation wavelengths. Furthermore, the potential use of Monte as an actinometer has been investigated, and an actinometric method was proposed. This study demonstrated the usefulness of Monte for monochromatic light actinometry for the dynamic range 258-380 nm. Copyright © 2014 Elsevier B.V. All rights reserved.

A signed particle formulation of non-relativistic quantum mechanics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sellier, Jean Michel, E-mail: jeanmichel.sellier@parallel.bas.bg

2015-09-15

A formulation of non-relativistic quantum mechanics in terms of Newtonian particles is presented in the shape of a set of three postulates. In this new theory, quantum systems are described by ensembles of signed particles which behave as field-less classical objects which carry a negative or positive sign and interact with an external potential by means of creation and annihilation events only. This approach is shown to be a generalization of the signed particle Wigner Monte Carlo method which reconstructs the time-dependent Wigner quasi-distribution function of a system and, therefore, the corresponding Schrödinger time-dependent wave-function. Its classical limit is discussedmore » and a physical interpretation, based on experimental evidences coming from quantum tomography, is suggested. Moreover, in order to show the advantages brought by this novel formulation, a straightforward extension to relativistic effects is discussed. To conclude, quantum tunnelling numerical experiments are performed to show the validity of the suggested approach.« less

Exciton–exciton annihilation and biexciton stimulated emission in graphene nanoribbons

PubMed Central

Soavi, Giancarlo; Dal Conte, Stefano; Manzoni, Cristian; Viola, Daniele; Narita, Akimitsu; Hu, Yunbin; Feng, Xinliang; Hohenester, Ulrich; Molinari, Elisa; Prezzi, Deborah; Müllen, Klaus; Cerullo, Giulio

2016-01-01

Graphene nanoribbons display extraordinary optical properties due to one-dimensional quantum-confinement, such as width-dependent bandgap and strong electron–hole interactions, responsible for the formation of excitons with extremely high binding energies. Here we use femtosecond transient absorption spectroscopy to explore the ultrafast optical properties of ultranarrow, structurally well-defined graphene nanoribbons as a function of the excitation fluence, and the impact of enhanced Coulomb interaction on their excited states dynamics. We show that in the high-excitation regime biexcitons are formed by nonlinear exciton–exciton annihilation, and that they radiatively recombine via stimulated emission. We obtain a biexciton binding energy of ≈250 meV, in very good agreement with theoretical results from quantum Monte Carlo simulations. These observations pave the way for the application of graphene nanoribbons in photonics and optoelectronics. PMID:26984281

Spectral analysis of fundamental signal and noise performances in photoconductors for mammography.

PubMed

Kim, Ho Kyung; Lim, Chang Hwy; Tanguay, Jesse; Yun, Seungman; Cunningham, Ian A

2012-05-01

This study investigates the fundamental signal and noise performance limitations imposed by the stochastic nature of x-ray interactions in selected photoconductor materials, such as Si, a-Se, CdZnTe, HgI(2), PbI(2), PbO, and TlBr, for x-ray spectra typically used in mammography. It is shown how Monte Carlo simulations can be combined with a cascaded model to determine the absorbed energy distribution for each combination of photoconductor and x-ray spectrum. The model is used to determine the quantum efficiency, mean energy absorption per interaction, Swank noise factor, secondary quantum noise, and zero-frequency detective quantum efficiency (DQE). The quantum efficiency of materials with higher atomic number and density demonstrates a larger dependence on convertor thickness than those with lower atomic number and density with the exception of a-Se. The mean deposited energy increases with increasing average energy of the incident x-ray spectrum. HgI(2), PbI(2), and CdZnTe demonstrate the largest increase in deposited energy with increasing mass loading and a-Se and Si the smallest. The best DQE performances are achieved with PbO and TlBr. For mass loading greater than 100 mg cm(-2), a-Se, HgI(2), and PbI(2) provide similar DQE values to PbO and TlBr. The quantum absorption efficiency, average deposited energy per interacting x-ray, Swank noise factor, and detective quantum efficiency are tabulated by means of graphs which may help with the design and selection of materials for photoconductor-based mammography detectors. Neglecting the electrical characteristics of photoconductor materials and taking into account only x-ray interactions, it is concluded that PbO shows the strongest signal-to-noise ratio performance of the materials investigated in this study.

Density matrix Monte Carlo modeling of quantum cascade lasers

NASA Astrophysics Data System (ADS)

Jirauschek, Christian

2017-10-01

By including elements of the density matrix formalism, the semiclassical ensemble Monte Carlo method for carrier transport is extended to incorporate incoherent tunneling, known to play an important role in quantum cascade lasers (QCLs). In particular, this effect dominates electron transport across thick injection barriers, which are frequently used in terahertz QCL designs. A self-consistent model for quantum mechanical dephasing is implemented, eliminating the need for empirical simulation parameters. Our modeling approach is validated against available experimental data for different types of terahertz QCL designs.

Quantum annealing of the traveling-salesman problem.

PubMed

Martonák, Roman; Santoro, Giuseppe E; Tosatti, Erio

2004-11-01

We propose a path-integral Monte Carlo quantum annealing scheme for the symmetric traveling-salesman problem, based on a highly constrained Ising-like representation, and we compare its performance against standard thermal simulated annealing. The Monte Carlo moves implemented are standard, and consist in restructuring a tour by exchanging two links (two-opt moves). The quantum annealing scheme, even with a drastically simple form of kinetic energy, appears definitely superior to the classical one, when tested on a 1002-city instance of the standard TSPLIB.

Path integral Monte Carlo ground state approach: formalism, implementation, and applications

NASA Astrophysics Data System (ADS)

Yan, Yangqian; Blume, D.

2017-11-01

Monte Carlo techniques have played an important role in understanding strongly correlated systems across many areas of physics, covering a wide range of energy and length scales. Among the many Monte Carlo methods applicable to quantum mechanical systems, the path integral Monte Carlo approach with its variants has been employed widely. Since semi-classical or classical approaches will not be discussed in this review, path integral based approaches can for our purposes be divided into two categories: approaches applicable to quantum mechanical systems at zero temperature and approaches applicable to quantum mechanical systems at finite temperature. While these two approaches are related to each other, the underlying formulation and aspects of the algorithm differ. This paper reviews the path integral Monte Carlo ground state (PIGS) approach, which solves the time-independent Schrödinger equation. Specifically, the PIGS approach allows for the determination of expectation values with respect to eigen states of the few- or many-body Schrödinger equation provided the system Hamiltonian is known. The theoretical framework behind the PIGS algorithm, implementation details, and sample applications for fermionic systems are presented.

The nature of the interlayer interaction in bulk and few-layer phosphorus

DOE PAGES

Shulenburger, Luke; Baczewski, A. D.; Zhu, Z.; ...

2015-11-02

Sensitive dependence of the electronic structure on the number of layers in few-layer phosphorene raises a question about the true nature of the interlayer interaction in so-called van der Waals (vdW) solids . We performed quantum Monte Carlo calculations and found that the interlayer interaction in bulk black phosphorus and related few-layer phosphorene is associated with a significant charge redistribution that is incompatible with purely dispersive forces and not captured by density functional theory calculations with different vdW corrected functionals. Lastly, these findings confirm the necessity of more sophisticated treatment of nonlocal electron correlation in total energy calculations.

The Nature of the Interlayer Interaction in Bulk and Few-Layer Phosphorus.

PubMed

Shulenburger, L; Baczewski, A D; Zhu, Z; Guan, J; Tománek, D

2015-12-09

Sensitive dependence of the electronic structure on the number of layers in few-layer phosphorene raises a question about the true nature of the interlayer interaction in so-called "van der Waals (vdW) solids". We performed quantum Monte Carlo calculations and found that the interlayer interaction in bulk black phosphorus and related few-layer phosphorene is associated with a significant charge redistribution that is incompatible with purely dispersive forces and not captured by density functional theory calculations with different vdW corrected functionals. These findings confirm the necessity of more sophisticated treatment of nonlocal electron correlation in total energy calculations.

Competing Spin Liquids and Hidden Spin-Nematic Order in Spin Ice with Frustrated Transverse Exchange

NASA Astrophysics Data System (ADS)

Taillefumier, Mathieu; Benton, Owen; Yan, Han; Jaubert, L. D. C.; Shannon, Nic

2017-10-01

Frustration in magnetic interactions can give rise to disordered ground states with subtle and beautiful properties. The spin ices Ho2 Ti2 O7 and Dy2 Ti2 O7 exemplify this phenomenon, displaying a classical spin-liquid state, with fractionalized magnetic-monopole excitations. Recently, there has been great interest in closely related "quantum spin-ice" materials, following the realization that anisotropic exchange interactions could convert spin ice into a massively entangled, quantum spin liquid, where magnetic monopoles become the charges of an emergent quantum electrodynamics. Here we show that even the simplest model of a quantum spin ice, the XXZ model on the pyrochlore lattice, can realize a still-richer scenario. Using a combination of classical Monte Carlo simulation, semiclassical molecular-dynamics simulation, and analytic field theory, we explore the properties of this model for frustrated transverse exchange. We find not one, but three competing forms of spin liquid, as well as a phase with hidden, spin-nematic order. We explore the experimental signatures of each of these different states, making explicit predictions for inelastic neutron scattering. These results show an intriguing similarity to experiments on a range of pyrochlore oxides.

Emergent kink statistics at finite temperature

DOE PAGES

Lopez-Ruiz, Miguel Angel; Yepez-Martinez, Tochtli; Szczepaniak, Adam; ...

2017-07-25

In this paper we use 1D quantum mechanical systems with Higgs-like interaction potential to study the emergence of topological objects at finite temperature. Two different model systems are studied, the standard double-well potential model and a newly introduced discrete kink model. Using Monte-Carlo simulations as well as analytic methods, we demonstrate how kinks become abundant at low temperatures. These results may shed useful insights on how topological phenomena may occur in QCD.

Quantum-enhanced reinforcement learning for finite-episode games with discrete state spaces

NASA Astrophysics Data System (ADS)

Neukart, Florian; Von Dollen, David; Seidel, Christian; Compostella, Gabriele

2017-12-01

Quantum annealing algorithms belong to the class of metaheuristic tools, applicable for solving binary optimization problems. Hardware implementations of quantum annealing, such as the quantum annealing machines produced by D-Wave Systems, have been subject to multiple analyses in research, with the aim of characterizing the technology's usefulness for optimization and sampling tasks. Here, we present a way to partially embed both Monte Carlo policy iteration for finding an optimal policy on random observations, as well as how to embed n sub-optimal state-value functions for approximating an improved state-value function given a policy for finite horizon games with discrete state spaces on a D-Wave 2000Q quantum processing unit (QPU). We explain how both problems can be expressed as a quadratic unconstrained binary optimization (QUBO) problem, and show that quantum-enhanced Monte Carlo policy evaluation allows for finding equivalent or better state-value functions for a given policy with the same number episodes compared to a purely classical Monte Carlo algorithm. Additionally, we describe a quantum-classical policy learning algorithm. Our first and foremost aim is to explain how to represent and solve parts of these problems with the help of the QPU, and not to prove supremacy over every existing classical policy evaluation algorithm.

Overcoming the sign problem at finite temperature: Quantum tensor network for the orbital eg model on an infinite square lattice

NASA Astrophysics Data System (ADS)

Czarnik, Piotr; Dziarmaga, Jacek; Oleś, Andrzej M.

2017-07-01

The variational tensor network renormalization approach to two-dimensional (2D) quantum systems at finite temperature is applied to a model suffering the notorious quantum Monte Carlo sign problem—the orbital eg model with spatially highly anisotropic orbital interactions. Coarse graining of the tensor network along the inverse temperature β yields a numerically tractable 2D tensor network representing the Gibbs state. Its bond dimension D —limiting the amount of entanglement—is a natural refinement parameter. Increasing D we obtain a converged order parameter and its linear susceptibility close to the critical point. They confirm the existence of finite order parameter below the critical temperature Tc, provide a numerically exact estimate of Tc, and give the critical exponents within 1 % of the 2D Ising universality class.

The detective quantum efficiency of photon-counting x-ray detectors using cascaded-systems analyses

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tanguay, Jesse; Yun, Seungman; School of Mechanical Engineering, Pusan National University, Jangjeon-dong, Geumjeong-gu, Busan 609-735

Purpose: Single-photon counting (SPC) x-ray imaging has the potential to improve image quality and enable new advanced energy-dependent methods. The purpose of this study is to extend cascaded-systems analyses (CSA) to the description of image quality and the detective quantum efficiency (DQE) of SPC systems. Methods: Point-process theory is used to develop a method of propagating the mean signal and Wiener noise-power spectrum through a thresholding stage (required to identify x-ray interaction events). The new transfer relationships are used to describe the zero-frequency DQE of a hypothetical SPC detector including the effects of stochastic conversion of incident photons to secondarymore » quanta, secondary quantum sinks, additive noise, and threshold level. Theoretical results are compared with Monte Carlo calculations assuming the same detector model. Results: Under certain conditions, the CSA approach can be applied to SPC systems with the additional requirement of propagating the probability density function describing the total number of image-forming quanta through each stage of a cascaded model. Theoretical results including DQE show excellent agreement with Monte Carlo calculations under all conditions considered. Conclusions: Application of the CSA method shows that false counts due to additive electronic noise results in both a nonlinear image signal and increased image noise. There is a window of allowable threshold values to achieve a high DQE that depends on conversion gain, secondary quantum sinks, and additive noise.« less

Solvent effects on the absorption spectrum and first hyperpolarizability of keto-enol tautomeric forms of anil derivatives: A Monte Carlo/quantum mechanics study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Adriano Junior, L.; Fonseca, T. L.; Castro, M. A.

2016-06-21

Theoretical results for the absorption spectrum and electric properties of the enol and keto tautomeric forms of anil derivatives in the gas-phase and in solution are presented. The electronic properties in chloroform, acetonitrile, methanol, and water were determined by carrying out sequential Monte Carlo simulations and quantum mechanics calculations based on the time dependent density functional theory and on the second-order Møller–Plesset perturbation theory method. The results illustrate the role played by electrostatic interactions in the electronic properties of anil derivatives in a liquid environment. There is a significant increase of the dipole moment in solution (20%-100%) relative to themore » gas-phase value. Solvent effects are mild for the absorption spectrum and linear polarizability but they can be particularly important for first hyperpolarizability. A large first hyperpolarizability contrast between the enol and keto forms is observed when absorption spectra present intense lowest-energy absorption bands. Dynamic results for the first hyperpolarizability are in qualitative agreement with the available experimental results.« less

Quantum Monte Carlo analysis of a charge ordered insulating antiferromagnet: The Ti 4O 7 Magneli phase

DOE PAGES

Benali, Anouar; Shulenburger, Luke; Krogel, Jaron T.; ...

2016-06-07

The Magneli phase Ti 4O 7 is an important transition metal oxide with a wide range of applications because of its interplay between charge, spin, and lattice degrees of freedom. At low temperatures, it has non-trivial magnetic states very close in energy, driven by electronic exchange and correlation interactions. We have examined three low- lying states, one ferromagnetic and two antiferromagnetic, and calculated their energies as well as Ti spin moment distributions using highly accurate Quantum Monte Carlo methods. We compare our results to those obtained from density functional theory- based methods that include approximate corrections for exchange and correlation.more » Our results confirm the nature of the states and their ordering in energy, as compared with density-functional theory methods. However, the energy differences and spin distributions differ. Here, a detailed analysis suggests that non-local exchange-correlation functionals, in addition to other approximations such as LDA+U to account for correlations, are needed to simultaneously obtain better estimates for spin moments, distributions, energy differences and energy gaps.« less

Quantum Monte Carlo Simulation of Frustrated Kondo Lattice Models

NASA Astrophysics Data System (ADS)

Sato, Toshihiro; Assaad, Fakher F.; Grover, Tarun

2018-03-01

The absence of the negative sign problem in quantum Monte Carlo simulations of spin and fermion systems has different origins. World-line based algorithms for spins require positivity of matrix elements whereas auxiliary field approaches for fermions depend on symmetries such as particle-hole symmetry. For negative-sign-free spin and fermionic systems, we show that one can formulate a negative-sign-free auxiliary field quantum Monte Carlo algorithm that allows Kondo coupling of fermions with the spins. Using this general approach, we study a half-filled Kondo lattice model on the honeycomb lattice with geometric frustration. In addition to the conventional Kondo insulator and antiferromagnetically ordered phases, we find a partial Kondo screened state where spins are selectively screened so as to alleviate frustration, and the lattice rotation symmetry is broken nematically.

Parameters Free Computational Characterization of Defects in Transition Metal Oxides with Diffusion Quantum Monte Carlo

NASA Astrophysics Data System (ADS)

Santana, Juan A.; Krogel, Jaron T.; Kent, Paul R.; Reboredo, Fernando

Materials based on transition metal oxides (TMO's) are among the most challenging systems for computational characterization. Reliable and practical computations are possible by directly solving the many-body problem for TMO's with quantum Monte Carlo (QMC) methods. These methods are very computationally intensive, but recent developments in algorithms and computational infrastructures have enabled their application to real materials. We will show our efforts on the application of the diffusion quantum Monte Carlo (DMC) method to study the formation of defects in binary and ternary TMO and heterostructures of TMO. We will also outline current limitations in hardware and algorithms. This work is supported by the Materials Sciences & Engineering Division of the Office of Basic Energy Sciences, U.S. Department of Energy (DOE).

Pauli structures arising from confined particles interacting via a statistical potential

NASA Astrophysics Data System (ADS)

Batle, Josep; Ciftja, Orion; Farouk, Ahmed; Alkhambashi, Majid; Abdalla, Soliman

2017-09-01

There have been suggestions that the Pauli exclusion principle alone can lead a non-interacting (free) system of identical fermions to form crystalline structures dubbed Pauli crystals. Single-shot imaging experiments for the case of ultra-cold systems of free spin-polarized fermionic atoms in a two-dimensional harmonic trap appear to show geometric arrangements that cannot be characterized as Wigner crystals. This work explores this idea and considers a well-known approach that enables one to treat a quantum system of free fermions as a system of classical particles interacting with a statistical interaction potential. The model under consideration, though classical in nature, incorporates the quantum statistics by endowing the classical particles with an effective interaction potential. The reasonable expectation is that possible Pauli crystal features seen in experiments may manifest in this model that captures the correct quantum statistics as a first order correction. We use the Monte Carlo simulated annealing method to obtain the most stable configurations of finite two-dimensional systems of confined particles that interact with an appropriate statistical repulsion potential. We consider both an isotropic harmonic and a hard-wall confinement potential. Despite minor differences, the most stable configurations observed in our model correspond to the reported Pauli crystals in single-shot imaging experiments of free spin-polarized fermions in a harmonic trap. The crystalline configurations observed appear to be different from the expected classical Wigner crystal structures that would emerge should the confined classical particles had interacted with a pair-wise Coulomb repulsion.

Exciton–exciton annihilation and biexciton stimulated emission in graphene nanoribbons

DOE PAGES

Soavi, Giancarlo; Dal Conte, Stefano; Manzoni, Cristian; ...

2016-03-17

Graphene nanoribbons display extraordinary optical properties due to one-dimensional quantum-confinement, such as width-dependent bandgap and strong electron–hole interactions, responsible for the formation of excitons with extremely high binding energies. Here we use femtosecond transient absorption spectroscopy to explore the ultrafast optical properties of ultranarrow, structurally well-defined graphene nanoribbons as a function of the excitation fluence, and the impact of enhanced Coulomb interaction on their excited states dynamics. We show that in the high-excitation regime biexcitons are formed by nonlinear exciton–exciton annihilation, and that they radiatively recombine via stimulated emission. We obtain a biexciton binding energy of ≈250meV, in very goodmore » agreement with theoretical results from quantum Monte Carlo simulations. As a result, these observations pave the way for the application of graphene nanoribbons in photonics and optoelectronics.« less

Modeling the frequency-dependent detective quantum efficiency of photon-counting x-ray detectors.

PubMed

Stierstorfer, Karl

2018-01-01

To find a simple model for the frequency-dependent detective quantum efficiency (DQE) of photon-counting detectors in the low flux limit. Formula for the spatial cross-talk, the noise power spectrum and the DQE of a photon-counting detector working at a given threshold are derived. Parameters are probabilities for types of events like single counts in the central pixel, double counts in the central pixel and a neighboring pixel or single count in a neighboring pixel only. These probabilities can be derived in a simple model by extensive use of Monte Carlo techniques: The Monte Carlo x-ray propagation program MOCASSIM is used to simulate the energy deposition from the x-rays in the detector material. A simple charge cloud model using Gaussian clouds of fixed width is used for the propagation of the electric charge generated by the primary interactions. Both stages are combined in a Monte Carlo simulation randomizing the location of impact which finally produces the required probabilities. The parameters of the charge cloud model are fitted to the spectral response to a polychromatic spectrum measured with our prototype detector. Based on the Monte Carlo model, the DQE of photon-counting detectors as a function of spatial frequency is calculated for various pixel sizes, photon energies, and thresholds. The frequency-dependent DQE of a photon-counting detector in the low flux limit can be described with an equation containing only a small set of probabilities as input. Estimates for the probabilities can be derived from a simple model of the detector physics. © 2017 American Association of Physicists in Medicine.

Computational studies of thermal and quantum phase transitions approached through non-equilibrium quenching

NASA Astrophysics Data System (ADS)

Liu, Cheng-Wei

Phase transitions and their associated critical phenomena are of fundamental importance and play a crucial role in the development of statistical physics for both classical and quantum systems. Phase transitions embody diverse aspects of physics and also have numerous applications outside physics, e.g., in chemistry, biology, and combinatorial optimization problems in computer science. Many problems can be reduced to a system consisting of a large number of interacting agents, which under some circumstances (e.g., changes of external parameters) exhibit collective behavior; this type of scenario also underlies phase transitions. The theoretical understanding of equilibrium phase transitions was put on a solid footing with the establishment of the renormalization group. In contrast, non-equilibrium phase transition are relatively less understood and currently a very active research topic. One important milestone here is the Kibble-Zurek (KZ) mechanism, which provides a useful framework for describing a system with a transition point approached through a non-equilibrium quench process. I developed two efficient Monte Carlo techniques for studying phase transitions, one is for classical phase transition and the other is for quantum phase transitions, both are under the framework of KZ scaling. For classical phase transition, I develop a non-equilibrium quench (NEQ) simulation that can completely avoid the critical slowing down problem. For quantum phase transitions, I develop a new algorithm, named quasi-adiabatic quantum Monte Carlo (QAQMC) algorithm for studying quantum quenches. I demonstrate the utility of QAQMC quantum Ising model and obtain high-precision results at the transition point, in particular showing generalized dynamic scaling in the quantum system. To further extend the methods, I study more complex systems such as spin-glasses and random graphs. The techniques allow us to investigate the problems efficiently. From the classical perspective, using the NEQ approach I verify the universality class of the 3D Ising spin-glasses. I also investigate the random 3-regular graphs in terms of both classical and quantum phase transitions. I demonstrate that under this simulation scheme, one can extract information associated with the classical and quantum spin-glass transitions without any knowledge prior to the simulation.

Peculiarities of the momentum distribution functions of strongly correlated charged fermions

NASA Astrophysics Data System (ADS)

Larkin, A. S.; Filinov, V. S.; Fortov, V. E.

2018-01-01

New numerical version of the Wigner approach to quantum thermodynamics of strongly coupled systems of particles has been developed for extreme conditions, when analytical approximations based on different kinds of perturbation theories cannot be applied. An explicit analytical expression of the Wigner function has been obtained in linear and harmonic approximations. Fermi statistical effects are accounted for by effective pair pseudopotential depending on coordinates, momenta and degeneracy parameter of particles and taking into account Pauli blocking of fermions. A new quantum Monte-Carlo method for calculations of average values of arbitrary quantum operators has been developed. Calculations of the momentum distribution functions and the pair correlation functions of degenerate ideal Fermi gas have been carried out for testing the developed approach. Comparison of the obtained momentum distribution functions of strongly correlated Coulomb systems with the Maxwell-Boltzmann and the Fermi distributions shows the significant influence of interparticle interaction both at small momenta and in high energy quantum ‘tails’.

Strongly correlated superconductivity and quantum criticality

NASA Astrophysics Data System (ADS)

Tremblay, A.-M. S.

Doped Mott insulators and doped charge-transfer insulators describe classes of materials that can exhibit unconventional superconducting ground states. Examples include the cuprates and the layered organic superconductors of the BEDT family. I present results obtained from plaquette cellular dynamical mean-field theory. Continuous-time quantum Monte Carlo evaluation of the hybridization expansion allows one to study the models in the large interaction limit where quasiparticles can disappear. The normal state which is unstable to the superconducting state exhibits a first-order transition between a pseudogap and a correlated metal phase. That transition is the finite-doping extension of the metal-insulator transition obtained at half-filling. This transition serves as an organizing principle for the normal and superconducting states of both cuprates and doped organic superconductors. In the less strongly correlated limit, these methods also describe the more conventional case where the superconducting dome surrounds an antiferromagnetic quantum critical point. Sponsored by NSERC RGPIN-2014-04584, CIFAR, Research Chair in the Theory of Quantum Materials.

Atomic quantum simulation of the lattice gauge-Higgs model: Higgs couplings and emergence of exact local gauge symmetry.

PubMed

Kasamatsu, Kenichi; Ichinose, Ikuo; Matsui, Tetsuo

2013-09-13

Recently, the possibility of quantum simulation of dynamical gauge fields was pointed out by using a system of cold atoms trapped on each link in an optical lattice. However, to implement exact local gauge invariance, fine-tuning the interaction parameters among atoms is necessary. In the present Letter, we study the effect of violation of the U(1) local gauge invariance by relaxing the fine-tuning of the parameters and showing that a wide variety of cold atoms is still a faithful quantum simulator for a U(1) gauge-Higgs model containing a Higgs field sitting on sites. The clarification of the dynamics of this gauge-Higgs model sheds some light upon various unsolved problems, including the inflation process of the early Universe. We study the phase structure of this model by Monte Carlo simulation and also discuss the atomic characteristics of the Higgs phase in each simulator.

Quantum fluctuations in the BCS-BEC crossover of two-dimensional Fermi gases

DOE Office of Scientific and Technical Information (OSTI.GOV)

He, Lianyi; Lu, Haifeng; Cao, Gaoqing

2015-08-14

We present a theoretical study of the ground state of the BCS-BEC crossover in dilute two-dimensional Fermi gases. While the mean-field theory provides a simple and analytical equation of state, the pressure is equal to that of a noninteracting Fermi gas in the entire BCS-BEC crossover, which is not consistent with the features of a weakly interacting Bose condensate in the BEC limit and a weakly interacting Fermi liquid in the BCS limit. The inadequacy of the two-dimensional mean-field theory indicates that the quantum fluctuations are much more pronounced than those in three dimensions. In this work, we show thatmore » the inclusion of the Gaussian quantum fluctuations naturally recovers the above features in both the BEC and the BCS limits. In the BEC limit, the missing logarithmic dependence on the boson chemical potential is recovered by the quantum fluctuations. Near the quantum phase transition from the vacuum to the BEC phase, we compare our equation of state with the known grand canonical equation of state of two-dimensional Bose gases and determine the ratio of the composite boson scattering length a B to the fermion scattering length a 2D. We find a B ≃ 0.56a 2D, in good agreement with the exact four-body calculation. As a result, we compare our equation of state in the BCS-BEC crossover with recent results from the quantum Monte Carlo simulations and the experimental measurements and find good agreements.« less

Electromagnetic and neutral-weak response functions of light nuclei

NASA Astrophysics Data System (ADS)

Lovato, Alessandro

2015-10-01

A major goal of nuclear theory is to understand the strong interaction in nuclei as it manifests itself in terms of two- and many-body forces among the nuclear constituents, the protons and neutrons, and the interactions of these constituents with external electroweak probes via one- and many-body currents. Using imaginary-time projection technique, quantum Monte Carlo allows for solving the time-independent Schrödinger equation even for Hamiltonians including highly spin-isospin dependent two- and three- body forces. I will present a recent Green's function Monte Carlo calculation of the quasi-elastic electroweak response functions in light nuclei, needed to describe electron and neutrino scattering. We found that meson-exchange two-body currents generate excess transverse strength from threshold to the quasielastic to the dip region and beyond. These results challenge the conventional picture of quasi elastic inclusive scattering as being largely dominated by single-nucleon knockout processes. These findings are of particular interest for the interpretation of neutrino oscillation signals.

Using Monte Carlo Simulations to Develop an Understanding of the Hyperpolarizability Near the Fundamental Limit

NASA Astrophysics Data System (ADS)

Shafei, Shoresh; Kuzyk, Mark C.; Kuzyk, Mark G.

2010-03-01

The hyperpolarizability governs all light-matter interactions. In recent years, quantum mechanical calculations have shown that there is a fundamental limit of the hyperpolarizability of all materials. The fundamental limits are calculated only under the assumption that the Thomas Kuhn sum rules and the three-level ansatz hold. (The three-level ansatz states that for optimized hyperpolarizability, only two excited states contribute to the hyperpolarizability.) All molecules ever characterized have hyperpolarizabilities that fall well below the limits. However, Monte Carlo simulations of the nonlinear polarizability have shown that attaining values close to the fundamental limit is theoretically possible; but, the calculations do not provide guidance with regards to what potentials are optimized. The focus of our work is to use Monte Carlo techniques to determine sets of energies and transition moments that are consistent with the sum rules, and study the constraints on their signs. This analysis will be used to implement a numerical proof of three-level ansatz.

Ground calibration of the spatial response and quantum efficiency of the CdZnTe hard x-ray detectors for NuSTAR

NASA Astrophysics Data System (ADS)

Grefenstette, Brian W.; Bhalerao, Varun; Cook, W. Rick; Harrison, Fiona A.; Kitaguchi, Takao; Madsen, Kristin K.; Mao, Peter H.; Miyasaka, Hiromasa; Rana, Vikram

2017-08-01

Pixelated Cadmium Zinc Telluride (CdZnTe) detectors are currently flying on the Nuclear Spectroscopic Telescope ARray (NuSTAR) NASA Astrophysics Small Explorer. While the pixel pitch of the detectors is ≍ 605 μm, we can leverage the detector readout architecture to determine the interaction location of an individual photon to much higher spatial accuracy. The sub-pixel spatial location allows us to finely oversample the point spread function of the optics and reduces imaging artifacts due to pixelation. In this paper we demonstrate how the sub-pixel information is obtained, how the detectors were calibrated, and provide ground verification of the quantum efficiency of our Monte Carlo model of the detector response.

Fast quantum Monte Carlo on a GPU

NASA Astrophysics Data System (ADS)

Lutsyshyn, Y.

2015-02-01

We present a scheme for the parallelization of quantum Monte Carlo method on graphical processing units, focusing on variational Monte Carlo simulation of bosonic systems. We use asynchronous execution schemes with shared memory persistence, and obtain an excellent utilization of the accelerator. The CUDA code is provided along with a package that simulates liquid helium-4. The program was benchmarked on several models of Nvidia GPU, including Fermi GTX560 and M2090, and the Kepler architecture K20 GPU. Special optimization was developed for the Kepler cards, including placement of data structures in the register space of the Kepler GPUs. Kepler-specific optimization is discussed.

Full Wave Function Optimization with Quantum Monte Carlo and Its Effect on the Dissociation Energy of FeS.

PubMed

Haghighi Mood, Kaveh; Lüchow, Arne

2017-08-17

Diffusion quantum Monte Carlo calculations with partial and full optimization of the guide function are carried out for the dissociation of the FeS molecule. For the first time, quantum Monte Carlo orbital optimization for transition metal compounds is performed. It is demonstrated that energy optimization of the orbitals of a complete active space wave function in the presence of a Jastrow correlation function is required to obtain agreement with the experimental dissociation energy. Furthermore, it is shown that orbital optimization leads to a 5 Δ ground state, in agreement with experiments but in disagreement with other high-level ab initio wave function calculations which all predict a 5 Σ + ground state. The role of the Jastrow factor in DMC calculations with pseudopotentials is investigated. The results suggest that a large Jastrow factor may improve the DMC accuracy substantially at small additional cost.

Fundamental x-ray interaction limits in diagnostic imaging detectors: frequency-dependent Swank noise.

PubMed

Hajdok, G; Battista, J J; Cunningham, I A

2008-07-01

A frequency-dependent x-ray Swank factor based on the "x-ray interaction" modulation transfer function and normalized noise power spectrum is determined from a Monte Carlo analysis. This factor was calculated in four converter materials: amorphous silicon (a-Si), amorphous selenium (a-Se), cesium iodide (CsI), and lead iodide (PbI2) for incident photon energies between 10 and 150 keV and various converter thicknesses. When scaled by the quantum efficiency, the x-ray Swank factor describes the best possible detective quantum efficiency (DQE) a detector can have. As such, this x-ray interaction DQE provides a target performance benchmark. It is expressed as a function of (Fourier-based) spatial frequency and takes into consideration signal and noise correlations introduced by reabsorption of Compton scatter and photoelectric characteristic emissions. It is shown that the x-ray Swank factor is largely insensitive to converter thickness for quantum efficiency values greater than 0.5. Thus, while most of the tabulated values correspond to thick converters with a quantum efficiency of 0.99, they are appropriate to use for many detectors in current use. A simple expression for the x-ray interaction DQE of digital detectors (including noise aliasing) is derived in terms of the quantum efficiency, x-ray Swank factor, detector element size, and fill factor. Good agreement is shown with DQE curves published by other investigators for each converter material, and the conditions required to achieve this ideal performance are discussed. For high-resolution imaging applications, the x-ray Swank factor indicates: (i) a-Si should only be used at low-energy (e.g., mammography); (ii) a-Se has the most promise for any application below 100 keV; and (iii) while quantum efficiency may be increased at energies just above the K edge in CsI and PbI2, this benefit is offset by a substantial drop in the x-ray Swank factor, particularly at high spatial frequencies.

Numerically exact full counting statistics of the nonequilibrium Anderson impurity model

NASA Astrophysics Data System (ADS)

Ridley, Michael; Singh, Viveka N.; Gull, Emanuel; Cohen, Guy

2018-03-01

The time-dependent full counting statistics of charge transport through an interacting quantum junction is evaluated from its generating function, controllably computed with the inchworm Monte Carlo method. Exact noninteracting results are reproduced; then, we continue to explore the effect of electron-electron interactions on the time-dependent charge cumulants, first-passage time distributions, and n -electron transfer distributions. We observe a crossover in the noise from Coulomb blockade to Kondo-dominated physics as the temperature is decreased. In addition, we uncover long-tailed spin distributions in the Kondo regime and analyze queuing behavior caused by correlations between single-electron transfer events.

Effects of the plasma profiles on photon and pair production in ultrahigh intensity laser solid interaction

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tian, Y. X.; Jin, X. L., E-mail: jinxiaolin@uestc.edu.cn; Yan, W. Z.

The model of photon and pair production in strong field quantum electrodynamics is implemented into our 1D3V particle-in-cell code with Monte Carlo algorithm. Using this code, the evolution of the particles in ultrahigh intensity laser (∼10{sup 23} W/cm{sup 2}) interaction with aluminum foil target is observed. Four different initial plasma profiles are considered in the simulations. The effects of initial plasma profiles on photon and pair production, energy spectra, and energy evolution are analyzed. The results imply that one can set an optimal initial plasma profile to obtain the desired photon distributions.

Numerically exact full counting statistics of the nonequilibrium Anderson impurity model

DOE PAGES

Ridley, Michael; Singh, Viveka N.; Gull, Emanuel; ...

2018-03-06

The time-dependent full counting statistics of charge transport through an interacting quantum junction is evaluated from its generating function, controllably computed with the inchworm Monte Carlo method. Exact noninteracting results are reproduced; then, we continue to explore the effect of electron-electron interactions on the time-dependent charge cumulants, first-passage time distributions, and n-electron transfer distributions. We observe a crossover in the noise from Coulomb blockade to Kondo-dominated physics as the temperature is decreased. In addition, we uncover long-tailed spin distributions in the Kondo regime and analyze queuing behavior caused by correlations between single-electron transfer events

Numerically exact full counting statistics of the nonequilibrium Anderson impurity model

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ridley, Michael; Singh, Viveka N.; Gull, Emanuel

The time-dependent full counting statistics of charge transport through an interacting quantum junction is evaluated from its generating function, controllably computed with the inchworm Monte Carlo method. Exact noninteracting results are reproduced; then, we continue to explore the effect of electron-electron interactions on the time-dependent charge cumulants, first-passage time distributions, and n-electron transfer distributions. We observe a crossover in the noise from Coulomb blockade to Kondo-dominated physics as the temperature is decreased. In addition, we uncover long-tailed spin distributions in the Kondo regime and analyze queuing behavior caused by correlations between single-electron transfer events

Linear and Non-Linear Dielectric Response of Periodic Systems from Quantum Monte Carlo

NASA Astrophysics Data System (ADS)

Umari, Paolo

2006-03-01

We present a novel approach that allows to calculate the dielectric response of periodic systems in the quantum Monte Carlo formalism. We employ a many-body generalization for the electric enthalpy functional, where the coupling with the field is expressed via the Berry-phase formulation for the macroscopic polarization. A self-consistent local Hamiltonian then determines the ground-state wavefunction, allowing for accurate diffusion quantum Monte Carlo calculations where the polarization's fixed point is estimated from the average on an iterative sequence. The polarization is sampled through forward-walking. This approach has been validated for the case of the polarizability of an isolated hydrogen atom, and then applied to a periodic system. We then calculate the linear susceptibility and second-order hyper-susceptibility of molecular-hydrogen chains whith different bond-length alternations, and assess the quality of nodal surfaces derived from density-functional theory or from Hartree-Fock. The results found are in excellent agreement with the best estimates obtained from the extrapolation of quantum-chemistry calculations.P. Umari, A.J. Williamson, G. Galli, and N. MarzariPhys. Rev. Lett. 95, 207602 (2005).

Properties of Nuclei up to A = 16 using Local Chiral Interactions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lonardoni, Diego; Carlson, Joseph; Gandolfi, Stefano

Here, we report accurate quantum Monte Carlo calculations of nuclei up to A = 16 based on local chiral two- and three-nucleon interactions up to next-to-next-to-leading order. We examine the theoretical uncertainties associated with the chiral expansion and the cutoff in the theory, as well as the associated operator choices in the three-nucleon interactions. While in light nuclei the cutoff variation and systematic uncertainties are rather small, in 16O these can be significant for large coordinate-space cutoffs. Overall, we show that chiral interactions constructed to reproduce properties of very light systems and nucleon-nucleon scattering give an excellent description of bindingmore » energies, charge radii, and form factors for all these nuclei, including open-shell systems in A = 6 and 12.« less

Chiral Three-Nucleon Interactions in Light Nuclei, Neutron-α Scattering, and Neutron Matter

DOE PAGES

Lynn, J. E.; Tews, I.; Carlson, Joseph Allen; ...

2016-02-09

Here we present quantum Monte Carlo calculations of light nuclei, neutron- scattering, and neutron matter using local two- and three-nucleon (3N) interactions derived from chiral e effective fi eld theory up to next-to-next-to-leading order (N 2LO). The two undetermined 3N low-energy couplings are fi t to the 4He binding energy and, for the first time, to the spin-orbit splitting in the neutron- P-wave phase shifts. Furthermore, we investigate different choices of local 3N-operator structures and find that chiral interactions at N 2LO are able to simultaneously reproduce the properties of A = 3; 4; 5 systems and of neutron matter,more » in contrast to commonly used phenomenological 3N interactions.« less

Properties of Nuclei up to A = 16 using Local Chiral Interactions

DOE PAGES

Lonardoni, Diego; Carlson, Joseph; Gandolfi, Stefano; ...

2018-03-22

Here, we report accurate quantum Monte Carlo calculations of nuclei up to A = 16 based on local chiral two- and three-nucleon interactions up to next-to-next-to-leading order. We examine the theoretical uncertainties associated with the chiral expansion and the cutoff in the theory, as well as the associated operator choices in the three-nucleon interactions. While in light nuclei the cutoff variation and systematic uncertainties are rather small, in 16O these can be significant for large coordinate-space cutoffs. Overall, we show that chiral interactions constructed to reproduce properties of very light systems and nucleon-nucleon scattering give an excellent description of bindingmore » energies, charge radii, and form factors for all these nuclei, including open-shell systems in A = 6 and 12.« less

Chiral Three-Nucleon Interactions in Light Nuclei, Neutron-α Scattering, and Neutron Matter

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lynn, J. E.; Tews, I.; Carlson, Joseph Allen

Here we present quantum Monte Carlo calculations of light nuclei, neutron- scattering, and neutron matter using local two- and three-nucleon (3N) interactions derived from chiral e effective fi eld theory up to next-to-next-to-leading order (N 2LO). The two undetermined 3N low-energy couplings are fi t to the 4He binding energy and, for the first time, to the spin-orbit splitting in the neutron- P-wave phase shifts. Furthermore, we investigate different choices of local 3N-operator structures and find that chiral interactions at N 2LO are able to simultaneously reproduce the properties of A = 3; 4; 5 systems and of neutron matter,more » in contrast to commonly used phenomenological 3N interactions.« less

Understanding Quantum Tunneling through Quantum Monte Carlo Simulations.

PubMed

Isakov, Sergei V; Mazzola, Guglielmo; Smelyanskiy, Vadim N; Jiang, Zhang; Boixo, Sergio; Neven, Hartmut; Troyer, Matthias

2016-10-28

The tunneling between the two ground states of an Ising ferromagnet is a typical example of many-body tunneling processes between two local minima, as they occur during quantum annealing. Performing quantum Monte Carlo (QMC) simulations we find that the QMC tunneling rate displays the same scaling with system size, as the rate of incoherent tunneling. The scaling in both cases is O(Δ^{2}), where Δ is the tunneling splitting (or equivalently the minimum spectral gap). An important consequence is that QMC simulations can be used to predict the performance of a quantum annealer for tunneling through a barrier. Furthermore, by using open instead of periodic boundary conditions in imaginary time, equivalent to a projector QMC algorithm, we obtain a quadratic speedup for QMC simulations, and achieve linear scaling in Δ. We provide a physical understanding of these results and their range of applicability based on an instanton picture.

Gutzwiller Monte Carlo approach for a critical dissipative spin model

NASA Astrophysics Data System (ADS)

Casteels, Wim; Wilson, Ryan M.; Wouters, Michiel

2018-06-01

We use the Gutzwiller Monte Carlo approach to simulate the dissipative X Y Z model in the vicinity of a dissipative phase transition. This approach captures classical spatial correlations together with the full on-site quantum behavior while neglecting nonlocal quantum effects. By considering finite two-dimensional lattices of various sizes, we identify a ferromagnetic and two paramagnetic phases, in agreement with earlier studies. The greatly reduced numerical complexity of the Gutzwiller Monte Carlo approach facilitates efficient simulation of relatively large lattice sizes. The inclusion of the spatial correlations allows to capture parts of the phase diagram that are completely missed by the widely applied Gutzwiller decoupling of the density matrix.

Quantum Monte Carlo study of the transverse-field quantum Ising model on infinite-dimensional structures

NASA Astrophysics Data System (ADS)

Baek, Seung Ki; Um, Jaegon; Yi, Su Do; Kim, Beom Jun

2011-11-01

In a number of classical statistical-physical models, there exists a characteristic dimensionality called the upper critical dimension above which one observes the mean-field critical behavior. Instead of constructing high-dimensional lattices, however, one can also consider infinite-dimensional structures, and the question is whether this mean-field character extends to quantum-mechanical cases as well. We therefore investigate the transverse-field quantum Ising model on the globally coupled network and on the Watts-Strogatz small-world network by means of quantum Monte Carlo simulations and the finite-size scaling analysis. We confirm that both of the structures exhibit critical behavior consistent with the mean-field description. In particular, we show that the existing cumulant method has difficulty in estimating the correct dynamic critical exponent and suggest that an order parameter based on the quantum-mechanical expectation value can be a practically useful numerical observable to determine critical behavior when there is no well-defined dimensionality.

Delving Into Dissipative Quantum Dynamics: From Approximate to Numerically Exact Approaches

NASA Astrophysics Data System (ADS)

Chen, Hsing-Ta

In this thesis, I explore dissipative quantum dynamics of several prototypical model systems via various approaches, ranging from approximate to numerically exact schemes. In particular, in the realm of the approximate I explore the accuracy of Pade-resummed master equations and the fewest switches surface hopping (FSSH) algorithm for the spin-boson model, and non-crossing approximations (NCA) for the Anderson-Holstein model. Next, I develop new and exact Monte Carlo approaches and test them on the spin-boson model. I propose well-defined criteria for assessing the accuracy of Pade-resummed quantum master equations, which correctly demarcate the regions of parameter space where the Pade approximation is reliable. I continue the investigation of spin-boson dynamics by benchmark comparisons of the semiclassical FSSH algorithm to exact dynamics over a wide range of parameters. Despite small deviations from golden-rule scaling in the Marcus regime, standard surface hopping algorithm is found to be accurate over a large portion of parameter space. The inclusion of decoherence corrections via the augmented FSSH algorithm improves the accuracy of dynamical behavior compared to exact simulations, but the effects are generally not dramatic for the cases I consider. Next, I introduce new methods for numerically exact real-time simulation based on real-time diagrammatic Quantum Monte Carlo (dQMC) and the inchworm algorithm. These methods optimally recycle Monte Carlo information from earlier times to greatly suppress the dynamical sign problem. In the context of the spin-boson model, I formulate the inchworm expansion in two distinct ways: the first with respect to an expansion in the system-bath coupling and the second as an expansion in the diabatic coupling. In addition, a cumulant version of the inchworm Monte Carlo method is motivated by the latter expansion, which allows for further suppression of the growth of the sign error. I provide a comprehensive comparison of the performance of the inchworm Monte Carlo algorithms to other exact methodologies as well as a discussion of the relative advantages and disadvantages of each. Finally, I investigate the dynamical interplay between the electron-electron interaction and the electron-phonon coupling within the Anderson-Holstein model via two complementary NCAs: the first is constructed around the weak-coupling limit and the second around the polaron limit. The influence of phonons on spectral and transport properties is explored in equilibrium, for non-equilibrium steady state and for transient dynamics after a quench. I find the two NCAs disagree in nontrivial ways, indicating that more reliable approaches to the problem are needed. The complementary frameworks used here pave the way for numerically exact methods based on inchworm dQMC algorithms capable of treating open systems simultaneously coupled to multiple fermionic and bosonic baths.

Nuclear deformation in the laboratory frame

NASA Astrophysics Data System (ADS)

Gilbreth, C. N.; Alhassid, Y.; Bertsch, G. F.

2018-01-01

We develop a formalism for calculating the distribution of the axial quadrupole operator in the laboratory frame within the rotationally invariant framework of the configuration-interaction shell model. The calculation is carried out using a finite-temperature auxiliary-field quantum Monte Carlo method. We apply this formalism to isotope chains of even-mass samarium and neodymium nuclei and show that the quadrupole distribution provides a model-independent signature of nuclear deformation. Two technical advances are described that greatly facilitate the calculations. The first is to exploit the rotational invariance of the underlying Hamiltonian to reduce the statistical fluctuations in the Monte Carlo calculations. The second is to determine quadruple invariants from the distribution of the axial quadrupole operator in the laboratory frame. This allows us to extract effective values of the intrinsic quadrupole shape parameters without invoking an intrinsic frame or a mean-field approximation.

Monte Carlo sampling of Wigner functions and surface hopping quantum dynamics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kube, Susanna; Lasser, Caroline; Weber, Marcus

2009-04-01

The article addresses the achievable accuracy for a Monte Carlo sampling of Wigner functions in combination with a surface hopping algorithm for non-adiabatic quantum dynamics. The approximation of Wigner functions is realized by an adaption of the Metropolis algorithm for real-valued functions with disconnected support. The integration, which is necessary for computing values of the Wigner function, uses importance sampling with a Gaussian weight function. The numerical experiments agree with theoretical considerations and show an error of 2-3%.

Equilibrium phases of dipolar lattice bosons in the presence of random diagonal disorder

NASA Astrophysics Data System (ADS)

Zhang, C.; Safavi-Naini, A.; Capogrosso-Sansone, B.

2018-01-01

Ultracold gases offer an unprecedented opportunity to engineer disorder and interactions in a controlled manner. In an effort to understand the interplay between disorder, dipolar interactions, and quantum degeneracy, we study two-dimensional hard-core dipolar lattice bosons in the presence of on-site bound disorder. Our results are based on large-scale path-integral quantum Monte Carlo simulations by the worm algorithm. We study the ground-state phase diagram at a fixed half-integer filling factor for which the clean system is either a superfluid at a lower dipolar interaction strength or a checkerboard solid at a larger dipolar interaction strength. We find that, even for weak dipolar interactions, superfluidity is destroyed in favor of a Bose glass at a relatively low disorder strength. Interestingly, in the presence of disorder, superfluidity persists for values of the dipolar interaction strength for which the clean system is a checkerboard solid. At a fixed disorder strength, as the dipolar interaction is increased, superfluidity is destroyed in favor of a Bose glass. As the interaction is further increased, the system eventually develops extended checkerboard patterns in the density distribution. Due to the presence of disorder, though, grain boundaries and defects, responsible for a finite residual compressibility, are present in the density distribution. Finally, we study the robustness of the superfluid phase against thermal fluctuations.

Effects of weakly coupled and dense quantum plasmas environments on charge exchange and ionization processes in Na+ + Rb(5s) atom collisions

NASA Astrophysics Data System (ADS)

Pandey, Mukesh Kumar; Lin, Yen-Chang; Ho, Yew Kam

2017-02-01

The effects of weakly coupled or classical and dense quantum plasmas environment on charge exchange and ionization processes in Na+ + Rb(5s) atom collision at keV energy range have been investigated using classical trajectory Monte Carlo (CTMC) method. The interaction of three charged particles are described by the Debye-Hückel screen potential for weakly coupled plasma, whereas exponential cosine-screened Coulomb potential have been used for dense quantum plasma environment and the effects of both conditions on the cross sections are compared. It is found that screening effects on cross sections in high Debye length condition is quite small in both plasma environments. However, enhanced screening effects on cross sections are observed in dense quantum plasmas for low Debye length condition, which becomes more effective while decreasing the Debye length. Also, we have found that our calculated results for plasma-free case are comparable with the available theoretical results. These results are analyzed in light of available theoretical data with the choice of model potentials.

Combining the Complete Active Space Self-Consistent Field Method and the Full Configuration Interaction Quantum Monte Carlo within a Super-CI Framework, with Application to Challenging Metal-Porphyrins.

PubMed

Li Manni, Giovanni; Smart, Simon D; Alavi, Ali

2016-03-08

A novel stochastic Complete Active Space Self-Consistent Field (CASSCF) method has been developed and implemented in the Molcas software package. A two-step procedure is used, in which the CAS configuration interaction secular equations are solved stochastically with the Full Configuration Interaction Quantum Monte Carlo (FCIQMC) approach, while orbital rotations are performed using an approximated form of the Super-CI method. This new method does not suffer from the strong combinatorial limitations of standard MCSCF implementations using direct schemes and can handle active spaces well in excess of those accessible to traditional CASSCF approaches. The density matrix formulation of the Super-CI method makes this step independent of the size of the CI expansion, depending exclusively on one- and two-body density matrices with indices restricted to the relatively small number of active orbitals. No sigma vectors need to be stored in memory for the FCIQMC eigensolver--a substantial gain in comparison to implementations using the Davidson method, which require three or more vectors of the size of the CI expansion. Further, no orbital Hessian is computed, circumventing limitations on basis set expansions. Like the parent FCIQMC method, the present technique is scalable on massively parallel architectures. We present in this report the method and its application to the free-base porphyrin, Mg(II) porphyrin, and Fe(II) porphyrin. In the present study, active spaces up to 32 electrons and 29 orbitals in orbital expansions containing up to 916 contracted functions are treated with modest computational resources. Results are quite promising even without accounting for the correlation outside the active space. The systems here presented clearly demonstrate that large CASSCF calculations are possible via FCIQMC-CASSCF without limitations on basis set size.

Thermal helium clusters at 3.2 Kelvin in classical and semiclassical simulations

NASA Astrophysics Data System (ADS)

Schulte, J.

1993-03-01

The thermodynamic stability of4He4-13 at 3.2 K is investigated with the classical Monte Carlo method, with the semiclassical path-integral Monte Carlo (PIMC) method, and with the semiclassical all-order many-body method. In the all-order many-body simulation the dipole-dipole approximation including short-range correction is used. The resulting stability plots are discussed and related to recent TOF experiments by Stephens and King. It is found that with classical Monte Carlo of course the characteristics of the measured mass spectrum cannot be resolved. With PIMC, switching on more and more quantum mechanics. by raising the number of virtual time steps results in more structure in the stability plot, but this did not lead to sufficient agreement with the TOF experiment. Only the all-order many-body method resolved the characteristic structures of the measured mass spectrum, including magic numbers. The result shows the influence of quantum statistics and quantum mechanics on the stability of small neutral helium clusters.

Global-view coefficients: a data management solution for parallel quantum Monte Carlo applications: A DATA MANAGEMENT SOLUTION FOR QMC APPLICATIONS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Niu, Qingpeng; Dinan, James; Tirukkovalur, Sravya

2016-01-28

Quantum Monte Carlo (QMC) applications perform simulation with respect to an initial state of the quantum mechanical system, which is often captured by using a cubic B-spline basis. This representation is stored as a read-only table of coefficients and accesses to the table are generated at random as part of the Monte Carlo simulation. Current QMC applications, such as QWalk and QMCPACK, replicate this table at every process or node, which limits scalability because increasing the number of processors does not enable larger systems to be run. We present a partitioned global address space approach to transparently managing this datamore » using Global Arrays in a manner that allows the memory of multiple nodes to be aggregated. We develop an automated data management system that significantly reduces communication overheads, enabling new capabilities for QMC codes. Experimental results with QWalk and QMCPACK demonstrate the effectiveness of the data management system.« less

Geometrically Constructed Markov Chain Monte Carlo Study of Quantum Spin-phonon Complex Systems

NASA Astrophysics Data System (ADS)

Suwa, Hidemaro

2013-03-01

We have developed novel Monte Carlo methods for precisely calculating quantum spin-boson models and investigated the critical phenomena of the spin-Peierls systems. Three significant methods are presented. The first is a new optimization algorithm of the Markov chain transition kernel based on the geometric weight allocation. This algorithm, for the first time, satisfies the total balance generally without imposing the detailed balance and always minimizes the average rejection rate, being better than the Metropolis algorithm. The second is the extension of the worm (directed-loop) algorithm to non-conserved particles, which cannot be treated efficiently by the conventional methods. The third is the combination with the level spectroscopy. Proposing a new gap estimator, we are successful in eliminating the systematic error of the conventional moment method. Then we have elucidated the phase diagram and the universality class of the one-dimensional XXZ spin-Peierls system. The criticality is totally consistent with the J1 -J2 model, an effective model in the antiadiabatic limit. Through this research, we have succeeded in investigating the critical phenomena of the effectively frustrated quantum spin system by the quantum Monte Carlo method without the negative sign. JSPS Postdoctoral Fellow for Research Abroad

Split Orthogonal Group: A Guiding Principle for Sign-Problem-Free Fermionic Simulations

NASA Astrophysics Data System (ADS)

Wang, Lei; Liu, Ye-Hua; Iazzi, Mauro; Troyer, Matthias; Harcos, Gergely

2015-12-01

We present a guiding principle for designing fermionic Hamiltonians and quantum Monte Carlo (QMC) methods that are free from the infamous sign problem by exploiting the Lie groups and Lie algebras that appear naturally in the Monte Carlo weight of fermionic QMC simulations. Specifically, rigorous mathematical constraints on the determinants involving matrices that lie in the split orthogonal group provide a guideline for sign-free simulations of fermionic models on bipartite lattices. This guiding principle not only unifies the recent solutions of the sign problem based on the continuous-time quantum Monte Carlo methods and the Majorana representation, but also suggests new efficient algorithms to simulate physical systems that were previously prohibitive because of the sign problem.

Signatures of the Mott transition in the antiferromagnetic state of the two-dimensional Hubbard model

DOE PAGES

Fratino, L.; Sémon, P.; Charlebois, M.; ...

2017-06-06

The properties of a phase with large correlation length can be strongly influenced by the underlying normal phase. Here, we illustrate this by studying the half-filled two-dimensional Hubbard model using cellular dynamical mean-field theory with continuous-time quantum Monte Carlo. Sharp crossovers in the mechanism that favors antiferromagnetic correlations and in the corresponding local density of states are observed. We found that these crossovers occur at values of the interaction strength U and temperature T that are controlled by the underlying normal-state Mott transition.

Microscopic theory of cation exchange in CdSe nanocrystals.

PubMed

Ott, Florian D; Spiegel, Leo L; Norris, David J; Erwin, Steven C

2014-10-10

Although poorly understood, cation-exchange reactions are increasingly used to dope or transform colloidal semiconductor nanocrystals (quantum dots). We use density-functional theory and kinetic Monte Carlo simulations to develop a microscopic theory that explains structural, optical, and electronic changes observed experimentally in Ag-cation-exchanged CdSe nanocrystals. We find that Coulomb interactions, both between ionized impurities and with the polarized nanocrystal surface, play a key role in cation exchange. Our theory also resolves several experimental puzzles related to photoluminescence and electrical behavior in CdSe nanocrystals doped with Ag.

High-efficiency wavefunction updates for large scale Quantum Monte Carlo

NASA Astrophysics Data System (ADS)

Kent, Paul; McDaniel, Tyler; Li, Ying Wai; D'Azevedo, Ed

Within ab intio Quantum Monte Carlo (QMC) simulations, the leading numerical cost for large systems is the computation of the values of the Slater determinants in the trial wavefunctions. The evaluation of each Monte Carlo move requires finding the determinant of a dense matrix, which is traditionally iteratively evaluated using a rank-1 Sherman-Morrison updating scheme to avoid repeated explicit calculation of the inverse. For calculations with thousands of electrons, this operation dominates the execution profile. We propose a novel rank- k delayed update scheme. This strategy enables probability evaluation for multiple successive Monte Carlo moves, with application of accepted moves to the matrices delayed until after a predetermined number of moves, k. Accepted events grouped in this manner are then applied to the matrices en bloc with enhanced arithmetic intensity and computational efficiency. This procedure does not change the underlying Monte Carlo sampling or the sampling efficiency. For large systems and algorithms such as diffusion Monte Carlo where the acceptance ratio is high, order of magnitude speedups can be obtained on both multi-core CPU and on GPUs, making this algorithm highly advantageous for current petascale and future exascale computations.

Spectral analysis of fundamental signal and noise performances in photoconductors for mammography

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kim, Ho Kyung; Lim, Chang Hwy; Tanguay, Jesse

2012-05-15

Purpose: This study investigates the fundamental signal and noise performance limitations imposed by the stochastic nature of x-ray interactions in selected photoconductor materials, such as Si, a-Se, CdZnTe, HgI{sub 2}, PbI{sub 2}, PbO, and TlBr, for x-ray spectra typically used in mammography. Methods: It is shown how Monte Carlo simulations can be combined with a cascaded model to determine the absorbed energy distribution for each combination of photoconductor and x-ray spectrum. The model is used to determine the quantum efficiency, mean energy absorption per interaction, Swank noise factor, secondary quantum noise, and zero-frequency detective quantum efficiency (DQE). Results: The quantummore » efficiency of materials with higher atomic number and density demonstrates a larger dependence on convertor thickness than those with lower atomic number and density with the exception of a-Se. The mean deposited energy increases with increasing average energy of the incident x-ray spectrum. HgI{sub 2}, PbI{sub 2}, and CdZnTe demonstrate the largest increase in deposited energy with increasing mass loading and a-Se and Si the smallest. The best DQE performances are achieved with PbO and TlBr. For mass loading greater than 100 mg cm{sup -2}, a-Se, HgI{sub 2}, and PbI{sub 2} provide similar DQE values to PbO and TlBr. Conclusions: The quantum absorption efficiency, average deposited energy per interacting x-ray, Swank noise factor, and detective quantum efficiency are tabulated by means of graphs which may help with the design and selection of materials for photoconductor-based mammography detectors. Neglecting the electrical characteristics of photoconductor materials and taking into account only x-ray interactions, it is concluded that PbO shows the strongest signal-to-noise ratio performance of the materials investigated in this study.« less

Fermi orbital derivatives in self-interaction corrected density functional theory: Applications to closed shell atoms

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pederson, Mark R., E-mail: mark.pederson@science.doe.gov

2015-02-14

A recent modification of the Perdew-Zunger self-interaction-correction to the density-functional formalism has provided a framework for explicitly restoring unitary invariance to the expression for the total energy. The formalism depends upon construction of Löwdin orthonormalized Fermi-orbitals which parametrically depend on variational quasi-classical electronic positions. Derivatives of these quasi-classical electronic positions, required for efficient minimization of the self-interaction corrected energy, are derived and tested, here, on atoms. Total energies and ionization energies in closed-shell singlet atoms, where correlation is less important, using the Perdew-Wang 1992 Local Density Approximation (PW92) functional, are in good agreement with experiment and non-relativistic quantum-Monte-Carlo results albeitmore » slightly too low.« less

Quantum Monte Carlo with very large multideterminant wavefunctions.

PubMed

Scemama, Anthony; Applencourt, Thomas; Giner, Emmanuel; Caffarel, Michel

2016-07-01

An algorithm to compute efficiently the first two derivatives of (very) large multideterminant wavefunctions for quantum Monte Carlo calculations is presented. The calculation of determinants and their derivatives is performed using the Sherman-Morrison formula for updating the inverse Slater matrix. An improved implementation based on the reduction of the number of column substitutions and on a very efficient implementation of the calculation of the scalar products involved is presented. It is emphasized that multideterminant expansions contain in general a large number of identical spin-specific determinants: for typical configuration interaction-type wavefunctions the number of unique spin-specific determinants Ndetσ ( σ=↑,↓) with a non-negligible weight in the expansion is of order O(Ndet). We show that a careful implementation of the calculation of the Ndet -dependent contributions can make this step negligible enough so that in practice the algorithm scales as the total number of unique spin-specific determinants,  Ndet↑+Ndet↓, over a wide range of total number of determinants (here, Ndet up to about one million), thus greatly reducing the total computational cost. Finally, a new truncation scheme for the multideterminant expansion is proposed so that larger expansions can be considered without increasing the computational time. The algorithm is illustrated with all-electron fixed-node diffusion Monte Carlo calculations of the total energy of the chlorine atom. Calculations using a trial wavefunction including about 750,000 determinants with a computational increase of ∼400 compared to a single-determinant calculation are shown to be feasible. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

Evidence for a first-order liquid-liquid transition in high-pressure hydrogen from ab initio simulations.

PubMed

Morales, Miguel A; Pierleoni, Carlo; Schwegler, Eric; Ceperley, D M

2010-07-20

Using quantum simulation techniques based on either density functional theory or quantum Monte Carlo, we find clear evidence of a first-order transition in liquid hydrogen, between a low conductivity molecular state and a high conductivity atomic state. Using the temperature dependence of the discontinuity in the electronic conductivity, we estimate the critical point of the transition at temperatures near 2,000 K and pressures near 120 GPa. Furthermore, we have determined the melting curve of molecular hydrogen up to pressures of 200 GPa, finding a reentrant melting line. The melting line crosses the metalization line at 700 K and 220 GPa using density functional energetics and at 550 K and 290 GPa using quantum Monte Carlo energetics.

Exact stochastic unraveling of an optical coherence dynamics by cumulant expansion

NASA Astrophysics Data System (ADS)

Olšina, Jan; Kramer, Tobias; Kreisbeck, Christoph; Mančal, Tomáš

2014-10-01

A numerically exact Monte Carlo scheme for calculation of open quantum system dynamics is proposed and implemented. The method consists of a Monte Carlo summation of a perturbation expansion in terms of trajectories in Liouville phase-space with respect to the coupling between the excited states of the molecule. The trajectories are weighted by a complex decoherence factor based on the second-order cumulant expansion of the environmental evolution. The method can be used with an arbitrary environment characterized by a general correlation function and arbitrary coupling strength. It is formally exact for harmonic environments, and it can be used with arbitrary temperature. Time evolution of an optically excited Frenkel exciton dimer representing a molecular exciton interacting with a charge transfer state is calculated by the proposed method. We calculate the evolution of the optical coherence elements of the density matrix and linear absorption spectrum, and compare them with the predictions of standard simulation methods.

CPMC-Lab: A MATLAB package for Constrained Path Monte Carlo calculations

NASA Astrophysics Data System (ADS)

Nguyen, Huy; Shi, Hao; Xu, Jie; Zhang, Shiwei

2014-12-01

We describe CPMC-Lab, a MATLAB program for the constrained-path and phaseless auxiliary-field Monte Carlo methods. These methods have allowed applications ranging from the study of strongly correlated models, such as the Hubbard model, to ab initio calculations in molecules and solids. The present package implements the full ground-state constrained-path Monte Carlo (CPMC) method in MATLAB with a graphical interface, using the Hubbard model as an example. The package can perform calculations in finite supercells in any dimensions, under periodic or twist boundary conditions. Importance sampling and all other algorithmic details of a total energy calculation are included and illustrated. This open-source tool allows users to experiment with various model and run parameters and visualize the results. It provides a direct and interactive environment to learn the method and study the code with minimal overhead for setup. Furthermore, the package can be easily generalized for auxiliary-field quantum Monte Carlo (AFQMC) calculations in many other models for correlated electron systems, and can serve as a template for developing a production code for AFQMC total energy calculations in real materials. Several illustrative studies are carried out in one- and two-dimensional lattices on total energy, kinetic energy, potential energy, and charge- and spin-gaps.

Visualizing the BEC-BCS crossover in a two-dimensional Fermi gas: Pairing gaps and dynamical response functions from ab initio computations

NASA Astrophysics Data System (ADS)

Vitali, Ettore; Shi, Hao; Qin, Mingpu; Zhang, Shiwei

2017-12-01

Experiments with ultracold atoms provide a highly controllable laboratory setting with many unique opportunities for precision exploration of quantum many-body phenomena. The nature of such systems, with strong interaction and quantum entanglement, makes reliable theoretical calculations challenging. Especially difficult are excitation and dynamical properties, which are often the most directly relevant to experiment. We carry out exact numerical calculations, by Monte Carlo sampling of imaginary-time propagation of Slater determinants, to compute the pairing gap in the two-dimensional Fermi gas from first principles. Applying state-of-the-art analytic continuation techniques, we obtain the spectral function and the density and spin structure factors providing unique tools to visualize the BEC-BCS crossover. These quantities will allow for a direct comparison with experiments.

Electronic properties of doped and defective NiO: A quantum Monte Carlo study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shin, Hyeondeok; Luo, Ye; Ganesh, Panchapakesan

NiO is a canonical Mott (or charge-transfer) insulator and as such is notoriously difficult to describe using density functional theory (DFT) based electronic structure methods. Doped Mott insulators such as NiO are of interest for various applications but rigorous theoretical descriptions are lacking. Here, we use quantum Monte Carlo methods, which very accurately include electron-electron interactions, to examine energetics, charge- and spin-structures of NiO with various point defects, such as vacancies or substitutional doping with potassium. The formation energy of a potassium dopant is significantly lower than for a Ni vacancy, making potassium an attractive monovalent dopant for NiO. Wemore » compare our results with DFT results that include an on-site Hubbard U (DFT+U) to account for correlations and find relatively large discrepancies for defect formation energies as well as for charge and spin redistributions in the presence of point defects. Finally, it is unlikely that single-parameter fixes of DFT may be able to obtain accurate accounts of anything but a single parameter, e.g., band gap; responses that, maybe in addition to the band gap, depend in subtle and complex ways on ground state properties, such as charge and spin densities, are likely to contain quantitative and qualitative errors.« less

Electronic properties of doped and defective NiO: A quantum Monte Carlo study

DOE PAGES

Shin, Hyeondeok; Luo, Ye; Ganesh, Panchapakesan; ...

2017-12-28

NiO is a canonical Mott (or charge-transfer) insulator and as such is notoriously difficult to describe using density functional theory (DFT) based electronic structure methods. Doped Mott insulators such as NiO are of interest for various applications but rigorous theoretical descriptions are lacking. Here, we use quantum Monte Carlo methods, which very accurately include electron-electron interactions, to examine energetics, charge- and spin-structures of NiO with various point defects, such as vacancies or substitutional doping with potassium. The formation energy of a potassium dopant is significantly lower than for a Ni vacancy, making potassium an attractive monovalent dopant for NiO. Wemore » compare our results with DFT results that include an on-site Hubbard U (DFT+U) to account for correlations and find relatively large discrepancies for defect formation energies as well as for charge and spin redistributions in the presence of point defects. Finally, it is unlikely that single-parameter fixes of DFT may be able to obtain accurate accounts of anything but a single parameter, e.g., band gap; responses that, maybe in addition to the band gap, depend in subtle and complex ways on ground state properties, such as charge and spin densities, are likely to contain quantitative and qualitative errors.« less

Assessment of multireference approaches to explicitly correlated full configuration interaction quantum Monte Carlo

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kersten, J. A. F., E-mail: jennifer.kersten@cantab.net; Alavi, Ali, E-mail: a.alavi@fkf.mpg.de; Max Planck Institute for Solid State Research, Heisenbergstraße 1, 70569 Stuttgart

2016-08-07

The Full Configuration Interaction Quantum Monte Carlo (FCIQMC) method has proved able to provide near-exact solutions to the electronic Schrödinger equation within a finite orbital basis set, without relying on an expansion about a reference state. However, a drawback to the approach is that being based on an expansion of Slater determinants, the FCIQMC method suffers from a basis set incompleteness error that decays very slowly with the size of the employed single particle basis. The FCIQMC results obtained in a small basis set can be improved significantly with explicitly correlated techniques. Here, we present a study that assesses andmore » compares two contrasting “universal” explicitly correlated approaches that fit into the FCIQMC framework: the [2]{sub R12} method of Kong and Valeev [J. Chem. Phys. 135, 214105 (2011)] and the explicitly correlated canonical transcorrelation approach of Yanai and Shiozaki [J. Chem. Phys. 136, 084107 (2012)]. The former is an a posteriori internally contracted perturbative approach, while the latter transforms the Hamiltonian prior to the FCIQMC simulation. These comparisons are made across the 55 molecules of the G1 standard set. We found that both methods consistently reduce the basis set incompleteness, for accurate atomization energies in small basis sets, reducing the error from 28 mE{sub h} to 3-4 mE{sub h}. While many of the conclusions hold in general for any combination of multireference approaches with these methodologies, we also consider FCIQMC-specific advantages of each approach.« less

Exotic Quantum Phases and Phase Transitions of Strongly Interacting Electrons in Low-Dimensional Systems

NASA Astrophysics Data System (ADS)

Mishmash, Ryan V.

Experiments on strongly correlated quasi-two-dimensional electronic materials---for example, the high-temperature cuprate superconductors and the putative quantum spin liquids kappa-(BEDT-TTF)2Cu2(CN)3 and EtMe3Sb[Pd(dmit)2]2---routinely reveal highly mysterious quantum behavior which cannot be explained in terms of weakly interacting degrees of freedom. Theoretical progress thus requires the introduction of completely new concepts and machinery beyond the traditional framework of the band theory of solids and its interacting counterpart, Landau's Fermi liquid theory. In full two dimensions, controlled and reliable analytical approaches to such problems are severely lacking, as are numerical simulations of even the simplest of model Hamiltonians due to the infamous fermionic sign problem. Here, we attempt to circumvent some of these difficulties by studying analogous problems in quasi-one dimension. In this lower dimensional setting, theoretical and numerical tractability are on much stronger footing due to the methods of bosonization and the density matrix renormalization group, respectively. Using these techniques, we attack two problems: (1) the Mott transition between a Fermi liquid metal and a quantum spin liquid as potentially directly relevant to the organic compounds kappa-(BEDT-TTF)2Cu 2(CN)3 and EtMe3Sb[Pd(dmit)2] 2 and (2) non-Fermi liquid metals as strongly motivated by the strange metal phase observed in the cuprates. In both cases, we are able to realize highly exotic quantum phases as ground states of reasonable microscopic models. This lends strong credence to respective underlying slave-particle descriptions of the low-energy physics, which are inherently strongly interacting and also unconventional in comparison to weakly interacting alternatives. Finally, working in two dimensions directly, we propose a new slave-particle theory which explains in a universal way many of the intriguing experimental results of the triangular lattice organic spin liquid candidates kappa-(BEDT-TTF) 2Cu2(CN)3 and EtMe3Sb[Pd(dmit) 2]2. With use of large-scale variational Monte Carlo calculations, we show that this new state has very competitive trial energy in an effective spin model thought to describe the essential features of the real materials.

Conditions where random phase approximation becomes exact in the high-density limit

NASA Astrophysics Data System (ADS)

Morawetz, Klaus; Ashokan, Vinod; Bala, Renu; Pathak, Kare Narain

2018-04-01

It is shown that, in d -dimensional systems, the vertex corrections beyond the random phase approximation (RPA) or G W approximation scales with the power d -β -α of the Fermi momentum if the relation between Fermi energy and Fermi momentum is ɛf˜pfβ and the interacting potential possesses a momentum power law of ˜p-α . The condition d -β -α <0 specifies systems where RPA is exact in the high-density limit. The one-dimensional structure factor is found to be the interaction-free one in the high-density limit for contact interaction. A cancellation of RPA and vertex corrections render this result valid up to second order in contact interaction. For finite-range potentials of cylindrical wires a large-scale cancellation appears and is found to be independent of the width parameter of the wire. The proposed high-density expansion agrees with the quantum Monte Carlo simulations.

Metallic lithium by quantum Monte Carlo

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sugiyama, G.; Zerah, G.; Alder, B.J.

Lithium was chosen as the simplest known metal for the first application of quantum Monte Carlo methods in order to evaluate the accuracy of conventional one-electron band theories. Lithium has been extensively studied using such techniques. Band theory calculations have certain limitations in general and specifically in their application to lithium. Results depend on such factors as charge shape approximations (muffin tins), pseudopotentials (a special problem for lithium where the lack of rho core states requires a strong pseudopotential), and the form and parameters chosen for the exchange potential. The calculations are all one-electron methods in which the correlation effectsmore » are included in an ad hoc manner. This approximation may be particularly poor in the high compression regime, where the core states become delocalized. Furthermore, band theory provides only self-consistent results rather than strict limits on the energies. The quantum Monte Carlo method is a totally different technique using a many-body rather than a mean field approach which yields an upper bound on the energies. 18 refs., 4 figs., 1 tab.« less

Quantum effects and anharmonicity in the H2-Li+-benzene complex: A model for hydrogen storage materials

NASA Astrophysics Data System (ADS)

Kolmann, Stephen J.; D'Arcy, Jordan H.; Jordan, Meredith J. T.

2013-12-01

Quantum and anharmonic effects are investigated in H2-Li+-benzene, a model for hydrogen adsorption in metal-organic frameworks and carbon-based materials. Three- and 8-dimensional quantum diffusion Monte Carlo (QDMC) and rigid-body diffusion Monte Carlo (RBDMC) simulations are performed on potential energy surfaces interpolated from electronic structure calculations at the M05-2X/6-31+G(d,p) and M05-2X/6-311+G(2df,p) levels of theory using a three-dimensional spline or a modified Shepard interpolation. These calculations investigate the intermolecular interactions in this system, with three- and 8-dimensional 0 K H2 binding enthalpy estimates, ΔHbind (0 K), being 16.5 kJ mol-1 and 12.4 kJ mol-1, respectively: 0.1 and 0.6 kJ mol-1 higher than harmonic values. Zero-point energy effects are 35% of the value of ΔHbind (0 K) at M05-2X/6-311+G(2df,p) and cannot be neglected; uncorrected electronic binding energies overestimate ΔHbind (0 K) by at least 6 kJ mol-1. Harmonic intermolecular binding enthalpies can be corrected by treating the H2 "helicopter" and "ferris wheel" rotations as free and hindered rotations, respectively. These simple corrections yield results within 2% of the 8-dimensional anharmonic calculations. Nuclear ground state probability density histograms obtained from the QDMC and RBDMC simulations indicate the H2 molecule is delocalized above the Li+-benzene system at 0 K.

Interacting Electrons in Graphene: Fermi Velocity Renormalization and Optical Response

NASA Astrophysics Data System (ADS)

Stauber, T.; Parida, P.; Trushin, M.; Ulybyshev, M. V.; Boyda, D. L.; Schliemann, J.

2017-06-01

We have developed a Hartree-Fock theory for electrons on a honeycomb lattice aiming to solve a long-standing problem of the Fermi velocity renormalization in graphene. Our model employs no fitting parameters (like an unknown band cutoff) but relies on a topological invariant (crystal structure function) that makes the Hartree-Fock sublattice spinor independent of the electron-electron interaction. Agreement with the experimental data is obtained assuming static self-screening including local field effects. As an application of the model, we derive an explicit expression for the optical conductivity and discuss the renormalization of the Drude weight. The optical conductivity is also obtained via precise quantum Monte Carlo calculations which compares well to our mean-field approach.

Surmounting the sign problem in nonrelativistic calculations: A case study with mass-imbalanced fermions

NASA Astrophysics Data System (ADS)

Rammelmüller, Lukas; Porter, William J.; Drut, Joaquín E.; Braun, Jens

2017-11-01

The calculation of the ground state and thermodynamics of mass-imbalanced Fermi systems is a challenging many-body problem. Even in one spatial dimension, analytic solutions are limited to special configurations and numerical progress with standard Monte Carlo approaches is hindered by the sign problem. The focus of the present work is on the further development of methods to study imbalanced systems in a fully nonperturbative fashion. We report our calculations of the ground-state energy of mass-imbalanced fermions using two different approaches which are also very popular in the context of the theory of the strong interaction (quantum chromodynamics, QCD): (a) the hybrid Monte Carlo algorithm with imaginary mass imbalance, followed by an analytic continuation to the real axis; and (b) the complex Langevin algorithm. We cover a range of on-site interaction strengths that includes strongly attractive as well as strongly repulsive cases which we verify with nonperturbative renormalization group methods and perturbation theory. Our findings indicate that, for strong repulsive couplings, the energy starts to flatten out, implying interesting consequences for short-range and high-frequency correlation functions. Overall, our results clearly indicate that the complex Langevin approach is very versatile and works very well for imbalanced Fermi gases with both attractive and repulsive interactions.

Density functional theory versus quantum Monte Carlo simulations of Fermi gases in the optical-lattice arena★

NASA Astrophysics Data System (ADS)

Pilati, Sebastiano; Zintchenko, Ilia; Troyer, Matthias; Ancilotto, Francesco

2018-04-01

We benchmark the ground state energies and the density profiles of atomic repulsive Fermi gases in optical lattices (OLs) computed via density functional theory (DFT) against the results of diffusion Monte Carlo (DMC) simulations. The main focus is on a half-filled one-dimensional OLs, for which the DMC simulations performed within the fixed-node approach provide unbiased results. This allows us to demonstrate that the local spin-density approximation (LSDA) to the exchange-correlation functional of DFT is very accurate in the weak and intermediate interactions regime, and also to underline its limitations close to the strongly-interacting Tonks-Girardeau limit and in very deep OLs. We also consider a three-dimensional OL at quarter filling, showing also in this case the high accuracy of the LSDA in the moderate interaction regime. The one-dimensional data provided in this study may represent a useful benchmark to further develop DFT methods beyond the LSDA and they will hopefully motivate experimental studies to accurately measure the equation of state of Fermi gases in higher-dimensional geometries. Supplementary material in the form of one pdf file available from the Journal web page at http://https://doi.org/10.1140/epjb/e2018-90021-1.

Evidence for a first-order liquid-liquid transition in high-pressure hydrogen from ab initio simulations

PubMed Central

Morales, Miguel A.; Pierleoni, Carlo; Schwegler, Eric; Ceperley, D. M.

2010-01-01

Using quantum simulation techniques based on either density functional theory or quantum Monte Carlo, we find clear evidence of a first-order transition in liquid hydrogen, between a low conductivity molecular state and a high conductivity atomic state. Using the temperature dependence of the discontinuity in the electronic conductivity, we estimate the critical point of the transition at temperatures near 2,000 K and pressures near 120 GPa. Furthermore, we have determined the melting curve of molecular hydrogen up to pressures of 200 GPa, finding a reentrant melting line. The melting line crosses the metalization line at 700 K and 220 GPa using density functional energetics and at 550 K and 290 GPa using quantum Monte Carlo energetics. PMID:20566888

A theory of quantum dynamics of a nanomagnet under excitation

NASA Astrophysics Data System (ADS)

Sham, L. J.

2013-09-01

A quantum treatment of magnetization dynamics of a nanomagnet between a thousand and a million spins may be needed as the magnet interacts with quantum control. The advantage of the all-quantum approach over the classical treatment of magnetization is the accounting for the correlation between the magnet and the control agent and the first-principles source of noise. This supplement to the conference talk will concentrate on an overview of the theory with a presentation of the basic ideas which could have wide applications and illustrations with some results. Details of applications to specific models are or will be published elsewhere. A clear concept of the structure of the ground and excited macrospin states as magnetization rotation states and magnons in the Bloch/Dyson sense gives rise to a consistent theory of the magnetization dynamics of a ferromagnet modeled by the Heisenberg Hamiltonian. An example of quantum control is the spin torque transfer, treated here as a sequence of scatterings of each current electron with the localized electrons of the ferromagnet, yields in each encounter a probability distribution of the magnetization recoil state correlated with each outgoing state of the electron. This picture provides a natural Monte Carlo process for simulation of the dynamics in which the probability is determined by quantum mechanics. The computed results of mean motion, noise and damping of the magnetization will be discussed.

Precise calculations in simulations of the interaction of low energy neutrons with nano-dispersed media

NASA Astrophysics Data System (ADS)

Artem'ev, V. A.; Nezvanov, A. Yu.; Nesvizhevsky, V. V.

2016-01-01

We discuss properties of the interaction of slow neutrons with nano-dispersed media and their application for neutron reflectors. In order to increase the accuracy of model simulation of the interaction of neutrons with nanopowders, we perform precise quantum mechanical calculation of potential scattering of neutrons on single nanoparticles using the method of phase functions. We compare results of precise calculations with those performed within first Born approximation for nanodiamonds with the radius of 2-5 nm and for neutron energies 3 × 10-7-10-3 eV. Born approximation overestimates the probability of scattering to large angles, while the accuracy of evaluation of integral characteristics (cross sections, albedo) is acceptable. Using Monte-Carlo method, we calculate albedo of neutrons from different layers of piled up diamond nanopowder.

Superfluid drag in the two-component Bose-Hubbard model

NASA Astrophysics Data System (ADS)

Sellin, Karl; Babaev, Egor

2018-03-01

In multicomponent superfluids and superconductors, co- and counterflows of components have, in general, different properties. A. F. Andreev and E. P. Bashkin [Sov. Phys. JETP 42, 164 (1975)] discussed, in the context of He3/He4 superfluid mixtures, that interparticle interactions produce a dissipationless drag. The drag can be understood as a superflow of one component induced by phase gradients of the other component. Importantly, the drag can be both positive (entrainment) and negative (counterflow). The effect is known to have crucial importance for many properties of diverse physical systems ranging from the dynamics of neutron stars and rotational responses of Bose mixtures of ultracold atoms to magnetic responses of multicomponent superconductors. Although substantial literature exists that includes the drag interaction phenomenologically, only a few regimes are covered by quantitative studies of the microscopic origin of the drag and its dependence on microscopic parameters. Here we study the microscopic origin and strength of the drag interaction in a quantum system of two-component bosons on a lattice with short-range interaction. By performing quantum Monte Carlo simulations of a two-component Bose-Hubbard model we obtain dependencies of the drag strength on the boson-boson interactions and properties of the optical lattice. Of particular interest are the strongly correlated regimes where the ratio of coflow and counterflow superfluid stiffnesses can diverge, corresponding to the case of saturated drag.

Behavior of the E-E' Bonds (E, E' = S and Se) in Glutathione Disulfide and Derivatives Elucidated by Quantum Chemical Calculations with the Quantum Theory of Atoms-in-Molecules Approach.

PubMed

Hayashi, Satoko; Tsubomoto, Yutaka; Nakanishi, Waro

2018-02-17

The nature of the E-E' bonds (E, E' = S and Se) in glutathione disulfide ( 1 ) and derivatives 2 - 3 , respectively, was elucidated by applying quantum theory of atoms-in-molecules (QTAIM) dual functional analysis (QTAIM-DFA), to clarify the basic contribution of E-E' in the biological redox process, such as the glutathione peroxidase process. Five most stable conformers a - e were obtained, after applying the Monte-Carlo method then structural optimizations. In QTAIM-DFA, total electron energy densities H b ( r c ) are plotted versus H b ( r c ) - V b ( r c )/2 at bond critical points (BCPs), where V b ( r c ) are potential energy densities at BCPs. Data from the fully optimized structures correspond to the static nature. Those containing perturbed structures around the fully optimized one in the plot represent the dynamic nature of interactions. The behavior of E-E' was examined carefully. Whereas E-E' in 1a - 3e were all predicted to have the weak covalent nature of the shared shell interactions, two different types of S-S were detected in 1 , depending on the conformational properties. Contributions from the intramolecular non-covalent interactions to stabilize the conformers were evaluated. An inverse relationship was observed between the stability of a conformer and the strength of E-E' in the conformer, of which reason was discussed.

Frequency-resolved Monte Carlo.

PubMed

López Carreño, Juan Camilo; Del Valle, Elena; Laussy, Fabrice P

2018-05-03

We adapt the Quantum Monte Carlo method to the cascaded formalism of quantum optics, allowing us to simulate the emission of photons of known energy. Statistical processing of the photon clicks thus collected agrees with the theory of frequency-resolved photon correlations, extending the range of applications based on correlations of photons of prescribed energy, in particular those of a photon-counting character. We apply the technique to autocorrelations of photon streams from a two-level system under coherent and incoherent pumping, including the Mollow triplet regime where we demonstrate the direct manifestation of leapfrog processes in producing an increased rate of two-photon emission events.

Incorporating structural analysis in a quantum dot Monte-Carlo model

NASA Astrophysics Data System (ADS)

Butler, I. M. E.; Li, Wei; Sobhani, S. A.; Babazadeh, N.; Ross, I. M.; Nishi, K.; Takemasa, K.; Sugawara, M.; Peyvast, Negin; Childs, D. T. D.; Hogg, R. A.

2018-02-01

We simulate the shape of the density of states (DoS) of the quantum dot (QD) ensemble based upon size information provided by high angle annular dark field scanning transmission electron microscopy (HAADF STEM). We discuss how the capability to determined the QD DoS from micro-structural data allows a MonteCarlo model to be developed to accurately describe the QD gain and spontaneous emission spectra. The QD DoS shape is then studied, with recommendations made via the effect of removing, and enhancing this size inhomogeneity on various QD based devices is explored.

Quantum Monte Carlo study of spin correlations in the one-dimensional Hubbard model

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sandvik, A.W.; Scalapino, D.J.; Singh, C.

1993-07-15

The one-dimensional Hubbard model is studied at and close to half-filling using a generalization of Handscomb's quantum Monte Carlo method. Results for spin-correlation functions and susceptibilities are presented for systems of up to 128 sites. The spin-correlation function at low temperature is well described by a recently introduced formula relating the correlation function of a finite periodic system to the corresponding [ital T]=0 correlation function of the infinite system. For the [ital T][r arrow]0 divergence of the [ital q]=2[ital k][sub [ital F

Delayed Slater determinant update algorithms for high efficiency quantum Monte Carlo

DOE PAGES

McDaniel, Tyler; D’Azevedo, Ed F.; Li, Ying Wai; ...

2017-11-07

Within ab initio Quantum Monte Carlo simulations, the leading numerical cost for large systems is the computation of the values of the Slater determinants in the trial wavefunction. Each Monte Carlo step requires finding the determinant of a dense matrix. This is most commonly iteratively evaluated using a rank-1 Sherman-Morrison updating scheme to avoid repeated explicit calculation of the inverse. The overall computational cost is therefore formally cubic in the number of electrons or matrix size. To improve the numerical efficiency of this procedure, we propose a novel multiple rank delayed update scheme. This strategy enables probability evaluation with applicationmore » of accepted moves to the matrices delayed until after a predetermined number of moves, K. The accepted events are then applied to the matrices en bloc with enhanced arithmetic intensity and computational efficiency via matrix-matrix operations instead of matrix-vector operations. Here this procedure does not change the underlying Monte Carlo sampling or its statistical efficiency. For calculations on large systems and algorithms such as diffusion Monte Carlo where the acceptance ratio is high, order of magnitude improvements in the update time can be obtained on both multi- core CPUs and GPUs.« less

Delayed Slater determinant update algorithms for high efficiency quantum Monte Carlo

DOE Office of Scientific and Technical Information (OSTI.GOV)

McDaniel, Tyler; D’Azevedo, Ed F.; Li, Ying Wai

Within ab initio Quantum Monte Carlo simulations, the leading numerical cost for large systems is the computation of the values of the Slater determinants in the trial wavefunction. Each Monte Carlo step requires finding the determinant of a dense matrix. This is most commonly iteratively evaluated using a rank-1 Sherman-Morrison updating scheme to avoid repeated explicit calculation of the inverse. The overall computational cost is therefore formally cubic in the number of electrons or matrix size. To improve the numerical efficiency of this procedure, we propose a novel multiple rank delayed update scheme. This strategy enables probability evaluation with applicationmore » of accepted moves to the matrices delayed until after a predetermined number of moves, K. The accepted events are then applied to the matrices en bloc with enhanced arithmetic intensity and computational efficiency via matrix-matrix operations instead of matrix-vector operations. Here this procedure does not change the underlying Monte Carlo sampling or its statistical efficiency. For calculations on large systems and algorithms such as diffusion Monte Carlo where the acceptance ratio is high, order of magnitude improvements in the update time can be obtained on both multi- core CPUs and GPUs.« less

Delayed Slater determinant update algorithms for high efficiency quantum Monte Carlo.

PubMed

McDaniel, T; D'Azevedo, E F; Li, Y W; Wong, K; Kent, P R C

2017-11-07

Within ab initio Quantum Monte Carlo simulations, the leading numerical cost for large systems is the computation of the values of the Slater determinants in the trial wavefunction. Each Monte Carlo step requires finding the determinant of a dense matrix. This is most commonly iteratively evaluated using a rank-1 Sherman-Morrison updating scheme to avoid repeated explicit calculation of the inverse. The overall computational cost is, therefore, formally cubic in the number of electrons or matrix size. To improve the numerical efficiency of this procedure, we propose a novel multiple rank delayed update scheme. This strategy enables probability evaluation with an application of accepted moves to the matrices delayed until after a predetermined number of moves, K. The accepted events are then applied to the matrices en bloc with enhanced arithmetic intensity and computational efficiency via matrix-matrix operations instead of matrix-vector operations. This procedure does not change the underlying Monte Carlo sampling or its statistical efficiency. For calculations on large systems and algorithms such as diffusion Monte Carlo, where the acceptance ratio is high, order of magnitude improvements in the update time can be obtained on both multi-core central processing units and graphical processing units.

Delayed Slater determinant update algorithms for high efficiency quantum Monte Carlo

NASA Astrophysics Data System (ADS)

McDaniel, T.; D'Azevedo, E. F.; Li, Y. W.; Wong, K.; Kent, P. R. C.

2017-11-01

Within ab initio Quantum Monte Carlo simulations, the leading numerical cost for large systems is the computation of the values of the Slater determinants in the trial wavefunction. Each Monte Carlo step requires finding the determinant of a dense matrix. This is most commonly iteratively evaluated using a rank-1 Sherman-Morrison updating scheme to avoid repeated explicit calculation of the inverse. The overall computational cost is, therefore, formally cubic in the number of electrons or matrix size. To improve the numerical efficiency of this procedure, we propose a novel multiple rank delayed update scheme. This strategy enables probability evaluation with an application of accepted moves to the matrices delayed until after a predetermined number of moves, K. The accepted events are then applied to the matrices en bloc with enhanced arithmetic intensity and computational efficiency via matrix-matrix operations instead of matrix-vector operations. This procedure does not change the underlying Monte Carlo sampling or its statistical efficiency. For calculations on large systems and algorithms such as diffusion Monte Carlo, where the acceptance ratio is high, order of magnitude improvements in the update time can be obtained on both multi-core central processing units and graphical processing units.

Sodium dopants in helium clusters: Structure, equilibrium and submersion kinetics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Calvo, F.

Alkali impurities bind to helium nanodroplets very differently depending on their size and charge state, large neutral or charged dopants being wetted by the droplet whereas small neutral impurities prefer to reside aside. Using various computational modeling tools such as quantum Monte Carlo and path-integral molecular dynamics simulations, we have revisited some aspects of the physical chemistry of helium droplets interacting with sodium impurities, including the onset of snowball formation in presence of many-body polarization forces, the transition from non-wetted to wetted behavior in larger sodium clusters, and the kinetics of submersion of small dopants after sudden ionization.

Short-ranged interaction effects on Z2 topological phase transitions: The perturbative mean-field method

NASA Astrophysics Data System (ADS)

Lai, Hsin-Hua; Hung, Hsiang-Hsuan

2015-02-01

Time-reversal symmetric topological insulator (TI) is a novel state of matter that a bulk-insulating state carries dissipationless spin transport along the surfaces, embedded by the Z2 topological invariant. In the noninteracting limit, this exotic state has been intensively studied and explored with realistic systems, such as HgTe/(Hg, Cd)Te quantum wells. On the other hand, electronic correlation plays a significant role in many solid-state systems, which further influences topological properties and triggers topological phase transitions. Yet an interacting TI is still an elusive subject and most related analyses rely on the mean-field approximation and numerical simulations. Among the approaches, the mean-field approximation fails to predict the topological phase transition, in particular at intermediate interaction strength without spontaneously breaking symmetry. In this paper, we develop an analytical approach based on a combined perturbative and self-consistent mean-field treatment of interactions that is capable of capturing topological phase transitions beyond either method when used independently. As an illustration of the method, we study the effects of short-ranged interactions on the Z2 TI phase, also known as the quantum spin Hall (QSH) phase, in three generalized versions of the Kane-Mele (KM) model at half-filling on the honeycomb lattice. The results are in excellent agreement with quantum Monte Carlo (QMC) calculations on the same model and cannot be reproduced by either a perturbative treatment or a self-consistent mean-field treatment of the interactions. Our analytical approach helps to clarify how the symmetries of the one-body terms of the Hamiltonian determine whether interactions tend to stabilize or destabilize a topological phase. Moreover, our method should be applicable to a wide class of models where topological transitions due to interactions are in principle possible, but are not correctly predicted by either perturbative or self-consistent treatments.

Entanglement entropy of critical spin liquids.

PubMed

Zhang, Yi; Grover, Tarun; Vishwanath, Ashvin

2011-08-05

Quantum spin liquids are phases of matter whose internal structure is not captured by a local order parameter. Particularly intriguing are critical spin liquids, where strongly interacting excitations control low energy properties. Here we calculate their bipartite entanglement entropy that characterizes their quantum structure. In particular we calculate the Renyi entropy S(2) on model wave functions obtained by Gutzwiller projection of a Fermi sea. Although the wave functions are not sign positive, S(2) can be calculated on relatively large systems (>324 spins) using the variational Monte Carlo technique. On the triangular lattice we find that entanglement entropy of the projected Fermi sea state violates the boundary law, with S(2) enhanced by a logarithmic factor. This is an unusual result for a bosonic wave function reflecting the presence of emergent fermions. These techniques can be extended to study a wide class of other phases.

Efimov-driven phase transitions of the unitary Bose gas.

PubMed

Piatecki, Swann; Krauth, Werner

2014-03-20

Initially predicted in nuclear physics, Efimov trimers are bound configurations of three quantum particles that fall apart when any one of them is removed. They open a window into a rich quantum world that has become the focus of intense experimental and theoretical research, as the region of 'unitary' interactions, where Efimov trimers form, is now accessible in cold-atom experiments. Here we use a path-integral Monte Carlo algorithm backed up by theoretical arguments to show that unitary bosons undergo a first-order phase transition from a normal gas to a superfluid Efimov liquid, bound by the same effects as Efimov trimers. A triple point separates these two phases and another superfluid phase, the conventional Bose-Einstein condensate, whose coexistence line with the Efimov liquid ends in a critical point. We discuss the prospects of observing the proposed phase transitions in cold-atom systems.

Superfluid-insulator transitions of two-species bosons in an optical lattice

DOE Office of Scientific and Technical Information (OSTI.GOV)

Isacsson, A.; Department of Physics, Yale University, P.O. Box 208120, New Haven, Connecticut 06520-8120; Cha, M.-C.

2005-11-01

We consider the two-species bosonic Hubbard model with variable interspecies interaction and hopping strength in the grand canonical ensemble with a common chemical potential. We analyze the superfluid-insulator (SI) transition for the relevant parameter regimes and compute the ground state phase diagram in the vicinity of odd filling Mott states. We find that the superfluid-insulator transition occurs with (a) simultaneous onset of superfluidity of both species or (b) coexistence of Mott insulating state of one species and superfluidity of the other or, in the case of unit filling (c) complete depopulation of one species. The superfluid-insulator transition can be firstmore » order in a large region of the phase diagram. We develop a variational mean-field method which takes into account the effect of second order quantum fluctuations on the superfluid-insulator transition and corroborate the mean-field phase diagram using a quantum Monte Carlo study.« less

Tan's contact and the phase distribution of repulsive Fermi gases: Insights from quantum chromodynamics noise analyses

NASA Astrophysics Data System (ADS)

Porter, William J.; Drut, Joaquín E.

2017-05-01

Path-integral analyses originally pioneered in the study of the complex-phase problem afflicting lattice calculations of finite-density quantum chromodynamics are generalized to nonrelativistic Fermi gases with repulsive interactions. Using arguments similar to those previously applied to relativistic theories, we show that the analogous problem in nonrelativistic systems manifests itself naturally in Tan's contact as a nontrivial cancellation between terms with varied dependence on extensive thermodynamic quantities. We analyze that case under the assumption of a Gaussian phase distribution, which is supported by our Monte Carlo calculations and perturbative considerations. We further generalize these results to observables other than the contact, as well as to polarized systems and systems with fixed particle number. Our results are quite general in that they apply to repulsive multicomponent fermions, they are independent of dimensionality or trapping potential, and they hold in the ground state as well as at finite temperature.

Scaling analysis and instantons for thermally assisted tunneling and quantum Monte Carlo simulations

NASA Astrophysics Data System (ADS)

Jiang, Zhang; Smelyanskiy, Vadim N.; Isakov, Sergei V.; Boixo, Sergio; Mazzola, Guglielmo; Troyer, Matthias; Neven, Hartmut

2017-01-01

We develop an instantonic calculus to derive an analytical expression for the thermally assisted tunneling decay rate of a metastable state in a fully connected quantum spin model. The tunneling decay problem can be mapped onto the Kramers escape problem of a classical random dynamical field. This dynamical field is simulated efficiently by path-integral quantum Monte Carlo (QMC). We show analytically that the exponential scaling with the number of spins of the thermally assisted quantum tunneling rate and the escape rate of the QMC process are identical. We relate this effect to the existence of a dominant instantonic tunneling path. The instanton trajectory is described by nonlinear dynamical mean-field theory equations for a single-site magnetization vector, which we solve exactly. Finally, we derive scaling relations for the "spiky" barrier shape when the spin tunneling and QMC rates scale polynomially with the number of spins N while a purely classical over-the-barrier activation rate scales exponentially with N .

Infinite variance in fermion quantum Monte Carlo calculations.

PubMed

Shi, Hao; Zhang, Shiwei

2016-03-01

For important classes of many-fermion problems, quantum Monte Carlo (QMC) methods allow exact calculations of ground-state and finite-temperature properties without the sign problem. The list spans condensed matter, nuclear physics, and high-energy physics, including the half-filled repulsive Hubbard model, the spin-balanced atomic Fermi gas, and lattice quantum chromodynamics calculations at zero density with Wilson Fermions, and is growing rapidly as a number of problems have been discovered recently to be free of the sign problem. In these situations, QMC calculations are relied on to provide definitive answers. Their results are instrumental to our ability to understand and compute properties in fundamental models important to multiple subareas in quantum physics. It is shown, however, that the most commonly employed algorithms in such situations have an infinite variance problem. A diverging variance causes the estimated Monte Carlo statistical error bar to be incorrect, which can render the results of the calculation unreliable or meaningless. We discuss how to identify the infinite variance problem. An approach is then proposed to solve the problem. The solution does not require major modifications to standard algorithms, adding a "bridge link" to the imaginary-time path integral. The general idea is applicable to a variety of situations where the infinite variance problem may be present. Illustrative results are presented for the ground state of the Hubbard model at half-filling.

Monte Carlo wave-function description of losses in a one-dimensional Bose gas and cooling to the ground state by quantum feedback

NASA Astrophysics Data System (ADS)

Schemmer, M.; Johnson, A.; Photopoulos, R.; Bouchoule, I.

2017-04-01

The effect of atom losses on a homogeneous one-dimensional Bose gas lying within the quasicondensate regime is investigated using a Monte Carlo wave-function approach. The evolution of the system is calculated, conditioned by the loss sequence, namely, the times of individual losses and the position of the removed atoms. We describe the gas within the linearized Bogoliubov approach. For each mode, we find that, for a given quantum trajectory, the state of the system converges towards a coherent state, i.e., the ground state, displaced in phase space. We show that, provided losses are recorded with a temporal and spatially resolved detector, quantum feedback can be implemented and cooling to the ground state of one or several modes can be realized.

Performance of quantum Monte Carlo for calculating molecular bond lengths

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cleland, Deidre M., E-mail: deidre.cleland@csiro.au; Per, Manolo C., E-mail: manolo.per@csiro.au

2016-03-28

This work investigates the accuracy of real-space quantum Monte Carlo (QMC) methods for calculating molecular geometries. We present the equilibrium bond lengths of a test set of 30 diatomic molecules calculated using variational Monte Carlo (VMC) and diffusion Monte Carlo (DMC) methods. The effect of different trial wavefunctions is investigated using single determinants constructed from Hartree-Fock (HF) and Density Functional Theory (DFT) orbitals with LDA, PBE, and B3LYP functionals, as well as small multi-configurational self-consistent field (MCSCF) multi-determinant expansions. When compared to experimental geometries, all DMC methods exhibit smaller mean-absolute deviations (MADs) than those given by HF, DFT, and MCSCF.more » The most accurate MAD of 3 ± 2 × 10{sup −3} Å is achieved using DMC with a small multi-determinant expansion. However, the more computationally efficient multi-determinant VMC method has a similar MAD of only 4.0 ± 0.9 × 10{sup −3} Å, suggesting that QMC forces calculated from the relatively simple VMC algorithm may often be sufficient for accurate molecular geometries.« less

Generic expansion of the Jastrow correlation factor in polynomials satisfying symmetry and cusp conditions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lüchow, Arne, E-mail: luechow@rwth-aachen.de; Jülich Aachen Research Alliance; Sturm, Alexander

2015-02-28

Jastrow correlation factors play an important role in quantum Monte Carlo calculations. Together with an orbital based antisymmetric function, they allow the construction of highly accurate correlation wave functions. In this paper, a generic expansion of the Jastrow correlation function in terms of polynomials that satisfy both the electron exchange symmetry constraint and the cusp conditions is presented. In particular, an expansion of the three-body electron-electron-nucleus contribution in terms of cuspless homogeneous symmetric polynomials is proposed. The polynomials can be expressed in fairly arbitrary scaling function allowing a generic implementation of the Jastrow factor. It is demonstrated with a fewmore » examples that the new Jastrow factor achieves 85%–90% of the total correlation energy in a variational quantum Monte Carlo calculation and more than 90% of the diffusion Monte Carlo correlation energy.« less

Photoabsorption spectra of small HeN+ clusters (N = 3, 4, 10). A quantum Monte Carlo modeling

NASA Astrophysics Data System (ADS)

Ćosić, Rajko; Karlický, František; Kalus, René

2018-05-01

Photoabsorption cross-sections have been calculated for HeN+ clusters of selected sizes (N = 3, 4, 10) over a broad range of photon energies (Ephot = 2 - 14 eV) and compared with available experimental data. Semiempirical electronic Hamiltonians derived from the diatomics-in-molecules approach have been used for electronic structure calculations and a quantum, path-integral Monte Carlo method has been employed to model the delocalization of helium nuclei. While a quantitative agreement has been achieved between the theory and experiment for He3+ and He4+, only qualitative correspondence is seen for He10+ .

Monte Carlo simulation of a noisy quantum channel with memory.

PubMed

Akhalwaya, Ismail; Moodley, Mervlyn; Petruccione, Francesco

2015-10-01

The classical capacity of quantum channels is well understood for channels with uncorrelated noise. For the case of correlated noise, however, there are still open questions. We calculate the classical capacity of a forgetful channel constructed by Markov switching between two depolarizing channels. Techniques have previously been applied to approximate the output entropy of this channel and thus its capacity. In this paper, we use a Metropolis-Hastings Monte Carlo approach to numerically calculate the entropy. The algorithm is implemented in parallel and its performance is studied and optimized. The effects of memory on the capacity are explored and previous results are confirmed to higher precision.

High-temperature high-pressure properties of silica from Quantum Monte Carlo and Density Functional Perturbation Theory

NASA Astrophysics Data System (ADS)

Cohen, R. E.; Driver, K.; Wu, Z.; Militzer, B.; Rios, P. L.; Towler, M.; Needs, R.

2009-03-01

We have used diffusion quantum Monte Carlo (DMC) with the CASINO code with thermal free energies from phonons computed using density functional perturbation theory (DFPT) with the ABINIT code to obtain phase transition curves and thermal equations of state of silica phases under pressure. We obtain excellent agreement with experiments for the metastable phase transition from quartz to stishovite. The local density approximation (LDA) incorrectly gives stishovite as the ground state. The generalized gradient approximation (GGA) correctly gives quartz as the ground state, but does worse than LDA for the equations of state. DMC, variational quantum Monte Carlo (VMC), and DFT all give good results for the ferroelastic transition of stishovite to the CaCl2 structure, and LDA or the WC exchange correlation potentials give good results within a given silica phase. The δV and δH from the CaCl2 structure to α-PbO2 is small, giving uncertainly in the theoretical transition pressure. It is interesting that DFT has trouble with silica transitions, although the electronic structures of silica are insulating, simple closed-shell with ionic/covalent bonding. It seems like the errors in DFT are from not precisely giving the ion sizes.

First-principles modeling of quantum nuclear effects and atomic interactions in solid 4He at high pressure

NASA Astrophysics Data System (ADS)

Cazorla, Claudio; Boronat, Jordi

2015-01-01

We present a first-principles computational study of solid 4He at T =0 K and pressures up to ˜160 GPa. Our computational strategy consists in using van der Waals density functional theory (DFT-vdW) to describe the electronic degrees of freedom in this material, and the diffusion Monte Carlo (DMC) method to solve the Schrödinger equation describing the behavior of the quantum nuclei. For this, we construct an analytical interaction function based on the pairwise Aziz potential that closely matches the volume variation of the cohesive energy calculated with DFT-vdW in dense helium. Interestingly, we find that the kinetic energy of solid 4He does not increase appreciably with compression for P ≥85 GPa. Also, we show that the Lindemann ratio in dense solid 4He amounts to 0.10 almost independently of pressure. The reliability of customary quasiharmonic DFT (QH DFT) approaches in describing quantum nuclear effects in solids is also studied. We find that QH DFT simulations, although provide a reasonable equation of state in agreement with experiments, are not able to reproduce correctly these critical effects in compressed 4He. In particular, we disclose huge discrepancies of at least ˜50 % in the calculated 4He kinetic energies using both the QH DFT and present DFT-DMC methods.

Unconventional pairing symmetry of interacting Dirac fermions on a π -flux lattice

NASA Astrophysics Data System (ADS)

Guo, Huaiming; Khatami, Ehsan; Wang, Yao; Devereaux, Thomas P.; Singh, Rajiv R. P.; Scalettar, Richard T.

2018-04-01

The pairing symmetry of interacting Dirac fermions on the π -flux lattice is studied with the determinant quantum Monte Carlo and numerical linked-cluster expansion methods. The s*- (i.e., extended s -) and d -wave pairing symmetries, which are distinct in the conventional square lattice, are degenerate under the Landau gauge. We demonstrate that the dominant pairing channel at strong interactions is an unconventional d s* -wave phase consisting of alternating stripes of s*- and d -wave phases. A complementary mean-field analysis shows that while the s*- and d -wave symmetries individually have nodes in the energy spectrum, the d s* channel is fully gapped. The results represent a new realization of pairing in Dirac systems, connected to the problem of chiral d -wave pairing on the honeycomb lattice, which might be more readily accessed by cold-atom experiments.

Unconventional pairing symmetry of interacting Dirac fermions on a π -flux lattice

DOE PAGES

Guo, Huaiming; Khatami, Ehsan; Wang, Yao; ...

2018-04-20

The pairing symmetry of interacting Dirac fermions on the π-flux lattice is studied with the determinant quantum Monte Carlo and numerical linked-cluster expansion methods. The s*- (i.e., extended s-) and d-wave pairing symmetries, which are distinct in the conventional square lattice, are degenerate under the Landau gauge. We demonstrate that the dominant pairing channel at strong interactions is an unconventional ds*-wave phase consisting of alternating stripes of s*- and d-wave phases. A complementary mean-field analysis shows that while the s*- and d-wave symmetries individually have nodes in the energy spectrum, the ds* channel is fully gapped. The results represent amore » new realization of pairing in Dirac systems, connected to the problem of chiral d-wave pairing on the honeycomb lattice, which might be more readily accessed by cold-atom experiments.« less

Channel analysis for single photon underwater free space quantum key distribution.

PubMed

Shi, Peng; Zhao, Shi-Cheng; Gu, Yong-Jian; Li, Wen-Dong

2015-03-01

We investigate the optical absorption and scattering properties of underwater media pertinent to our underwater free space quantum key distribution (QKD) channel model. With the vector radiative transfer theory and Monte Carlo method, we obtain the attenuation of photons, the fidelity of the scattered photons, the quantum bit error rate, and the sifted key generation rate of underwater quantum communication. It can be observed from our simulations that the most secure single photon underwater free space QKD is feasible in the clearest ocean water.

Physics of Resonating Valence Bond Spin Liquids

NASA Astrophysics Data System (ADS)

Wildeboer, Julia Saskia

This thesis will investigate various aspects of the physics of resonating valence bond spin liquids. After giving an introduction to the world that lies beyond Landau's priciple of symmetry breaking, e.g. giving an overview of exotic magnetic phases and how they can be described and (possibly) found, we will study a spin-rotationally invariant model system with a known parent Hamiltonian, and argue its ground state to lie within a highly sought after exotic phase, namely the Z2 quantum spin liquid phase. A newly developed numerical procedure --Pfaffian Monte Carlo-- will be introduced to amass evidence that our model Hamiltonian indeed exhibits a Z2 quantum spin liquid phase. Subsequently, we will prove a useful mathematical property of the resonating valence bond states: these states are shown to be linearly independent. Various lattices are investigated concerning this property, and its applications and usefullness are discussed. Eventually, we present a simplified model system describing the interplay of the well known Heisenberg interaction and the Dzyaloshinskii-Moriya (DM) interaction term acting on a sawtooth chain. The effect of the interplay between the two interaction couplings on the phase diagram is investigated. To do so, we employ modern techniques such as the density matrix renormalization group (DMRG) scheme. We find that for weak DM interaction the system exhibits valence bond order. However, a strong enough DM coupling destroys this order.

Spin Glass Patch Planting

NASA Technical Reports Server (NTRS)

Wang, Wenlong; Mandra, Salvatore; Katzgraber, Helmut G.

2016-01-01

In this paper, we propose a patch planting method for creating arbitrarily large spin glass instances with known ground states. The scaling of the computational complexity of these instances with various block numbers and sizes is investigated and compared with random instances using population annealing Monte Carlo and the quantum annealing DW2X machine. The method can be useful for benchmarking tests for future generation quantum annealing machines, classical and quantum mechanical optimization algorithms.

Linear and nonlinear susceptibilities from diffusion quantum Monte Carlo: application to periodic hydrogen chains.

PubMed

Umari, P; Marzari, Nicola

2009-09-07

We calculate the linear and nonlinear susceptibilities of periodic longitudinal chains of hydrogen dimers with different bond-length alternations using a diffusion quantum Monte Carlo approach. These quantities are derived from the changes in electronic polarization as a function of applied finite electric field--an approach we recently introduced and made possible by the use of a Berry-phase, many-body electric-enthalpy functional. Calculated susceptibilities and hypersusceptibilities are found to be in excellent agreement with the best estimates available from quantum chemistry--usually extrapolations to the infinite-chain limit of calculations for chains of finite length. It is found that while exchange effects dominate the proper description of the susceptibilities, second hypersusceptibilities are greatly affected by electronic correlations. We also assess how different approximations to the nodal surface of the many-body wave function affect the accuracy of the calculated susceptibilities.

iQIST v0.7: An open source continuous-time quantum Monte Carlo impurity solver toolkit

NASA Astrophysics Data System (ADS)

Huang, Li

2017-12-01

In this paper, we present a new version of the iQIST software package, which is capable of solving various quantum impurity models by using the hybridization expansion (or strong coupling expansion) continuous-time quantum Monte Carlo algorithm. In the revised version, the software architecture is completely redesigned. New basis (intermediate representation or singular value decomposition representation) for the single-particle and two-particle Green's functions is introduced. A lot of useful physical observables are added, such as the charge susceptibility, fidelity susceptibility, Binder cumulant, and autocorrelation time. Especially, we optimize measurement for the two-particle Green's functions. Both the particle-hole and particle-particle channels are supported. In addition, the block structure of the two-particle Green's functions is exploited to accelerate the calculation. Finally, we fix some known bugs and limitations. The computational efficiency of the code is greatly enhanced.

Phase Diagram of Hydrogen and a Hydrogen-Helium Mixture at Planetary Conditions by Quantum Monte Carlo Simulations

NASA Astrophysics Data System (ADS)

Mazzola, Guglielmo; Helled, Ravit; Sorella, Sandro

2018-01-01

Understanding planetary interiors is directly linked to our ability of simulating exotic quantum mechanical systems such as hydrogen (H) and hydrogen-helium (H-He) mixtures at high pressures and temperatures. Equation of state (EOS) tables based on density functional theory are commonly used by planetary scientists, although this method allows only for a qualitative description of the phase diagram. Here we report quantum Monte Carlo (QMC) molecular dynamics simulations of pure H and H-He mixture. We calculate the first QMC EOS at 6000 K for a H-He mixture of a protosolar composition, and show the crucial influence of He on the H metallization pressure. Our results can be used to calibrate other EOS calculations and are very timely given the accurate determination of Jupiter's gravitational field from the NASA Juno mission and the effort to determine its structure.

Communication: Calculation of interatomic forces and optimization of molecular geometry with auxiliary-field quantum Monte Carlo

NASA Astrophysics Data System (ADS)

Motta, Mario; Zhang, Shiwei

2018-05-01

We propose an algorithm for accurate, systematic, and scalable computation of interatomic forces within the auxiliary-field quantum Monte Carlo (AFQMC) method. The algorithm relies on the Hellmann-Feynman theorem and incorporates Pulay corrections in the presence of atomic orbital basis sets. We benchmark the method for small molecules by comparing the computed forces with the derivatives of the AFQMC potential energy surface and by direct comparison with other quantum chemistry methods. We then perform geometry optimizations using the steepest descent algorithm in larger molecules. With realistic basis sets, we obtain equilibrium geometries in agreement, within statistical error bars, with experimental values. The increase in computational cost for computing forces in this approach is only a small prefactor over that of calculating the total energy. This paves the way for a general and efficient approach for geometry optimization and molecular dynamics within AFQMC.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Al-Hamdani, Yasmine S.; Alfè, Dario; von Lilienfeld, O. Anatole

Density functional theory (DFT) studies of weakly interacting complexes have recently focused on the importance of van der Waals dispersion forces, whereas the role of exchange has received far less attention. Here, by exploiting the subtle binding between water and a boron and nitrogen doped benzene derivative (1,2-azaborine) we show how exact exchange can alter the binding conformation within a complex. Benchmark values have been calculated for three orientations of the water monomer on 1,2-azaborine from explicitly correlated quantum chemical methods, and we have also used diffusion quantum Monte Carlo. For a host of popular DFT exchange-correlation functionals we showmore » that the lack of exact exchange leads to the wrong lowest energy orientation of water on 1,2-azaborine. As such, we suggest that a high proportion of exact exchange and the associated improvement in the electronic structure could be needed for the accurate prediction of physisorption sites on doped surfaces and in complex organic molecules. Meanwhile to predict correct absolute interaction energies an accurate description of exchange needs to be augmented by dispersion inclusive functionals, and certain non-local van der Waals functionals (optB88- and optB86b-vdW) perform very well for absolute interaction energies. Through a comparison with water on benzene and borazine (B₃N₃H₆) we show that these results could have implications for the interaction of water with doped graphene surfaces, and suggest a possible way of tuning the interaction energy.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Al-Hamdani, Yasmine S.; Michaelides, Angelos, E-mail: angelos.michaelides@ucl.ac.uk; Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ

Density functional theory (DFT) studies of weakly interacting complexes have recently focused on the importance of van der Waals dispersion forces, whereas the role of exchange has received far less attention. Here, by exploiting the subtle binding between water and a boron and nitrogen doped benzene derivative (1,2-azaborine) we show how exact exchange can alter the binding conformation within a complex. Benchmark values have been calculated for three orientations of the water monomer on 1,2-azaborine from explicitly correlated quantum chemical methods, and we have also used diffusion quantum Monte Carlo. For a host of popular DFT exchange-correlation functionals we showmore » that the lack of exact exchange leads to the wrong lowest energy orientation of water on 1,2-azaborine. As such, we suggest that a high proportion of exact exchange and the associated improvement in the electronic structure could be needed for the accurate prediction of physisorption sites on doped surfaces and in complex organic molecules. Meanwhile to predict correct absolute interaction energies an accurate description of exchange needs to be augmented by dispersion inclusive functionals, and certain non-local van der Waals functionals (optB88- and optB86b-vdW) perform very well for absolute interaction energies. Through a comparison with water on benzene and borazine (B{sub 3}N{sub 3}H{sub 6}) we show that these results could have implications for the interaction of water with doped graphene surfaces, and suggest a possible way of tuning the interaction energy.« less

Study of hadronic event-shape variables in multijet final states in pp collisions at √s = 7 TeV

DOE PAGES

Khachatryan, V.

2014-10-14

Event-shape variables, which are sensitive to perturbative and nonperturbative aspects of quantum chromodynamic (QCD) interactions, are studied in multijet events recorded in proton-proton collisions at √s = 7 TeV. Events are selected with at least one jet with transverse momentum p T > 110 GeV and pseudorapidity |η| < 2.4, in a data sample corresponding to integrated luminosities of up to 5 fb –1. As a result, the distributions of five event-shape variables in various leading jet p T ranges are compared to predictions from different QCD Monte Carlo event generators.

The nature of cation-pi binding: interactions between tetramethylammonium ion and benzene in aqueous solution.

PubMed Central

Gao, J; Chou, L W; Auerbach, A

1993-01-01

A combined quantum mechanical and molecular mechanical Monte Carlo simulation method was used to determine the free energy of binding between tetramethylammonium ion (TMA+) and benzene in water. The computed free energy as a function of distance (the potential of mean force) has two minima that represent contact and solvent-separated complexes. These species are separated by a broad barrier of about 3 kJ/mol. The results are in good accord with experimental data and suggest that TMA+ binds to benzene more favorably than to chloride ion, with an association constant of about 0.8 M-1. Images FIGURE 2 PMID:8369448

Structural phase transition at high temperatures in solid molecular hydrogen and deuterium

NASA Astrophysics Data System (ADS)

Cui, T.; Takada, Y.; Cui, Q.; Ma, Y.; Zou, G.

2001-07-01

We study the effect of temperature up to 1000 K on the structure of dense molecular para-hydrogen (p-H2) and ortho-deuterium (o-D2), using the path-integral Monte Carlo method. We find a structural phase transition from orientationally disordered hexagonal close packed (hcp) to an orthorhombic structure of Cmca symmetry before melting. The transition is basically induced by thermal fluctuations, but quantum fluctuations of protons (deuterons) are important in determining the transition temperature through effectively hardening the intermolecular interaction. We estimate the phase line between hcp and Cmca phases as well as the melting line of the Cmca solid.

Dynamics of Topological Excitations in a Model Quantum Spin Ice

NASA Astrophysics Data System (ADS)

Huang, Chun-Jiong; Deng, Youjin; Wan, Yuan; Meng, Zi Yang

2018-04-01

We study the quantum spin dynamics of a frustrated X X Z model on a pyrochlore lattice by using large-scale quantum Monte Carlo simulation and stochastic analytic continuation. In the low-temperature quantum spin ice regime, we observe signatures of coherent photon and spinon excitations in the dynamic spin structure factor. As the temperature rises to the classical spin ice regime, the photon disappears from the dynamic spin structure factor, whereas the dynamics of the spinon remain coherent in a broad temperature window. Our results provide experimentally relevant, quantitative information for the ongoing pursuit of quantum spin ice materials.

On the Monte Carlo simulation of electron transport in the sub-1 keV energy range.

PubMed

Thomson, Rowan M; Kawrakow, Iwan

2011-08-01

The validity of "classic" Monte Carlo (MC) simulations of electron and positron transport at sub-1 keV energies is investigated in the context of quantum theory. Quantum theory dictates that uncertainties on the position and energy-momentum four-vectors of radiation quanta obey Heisenberg's uncertainty relation; however, these uncertainties are neglected in "classical" MC simulations of radiation transport in which position and momentum are known precisely. Using the quantum uncertainty relation and electron mean free path, the magnitudes of uncertainties on electron position and momentum are calculated for different kinetic energies; a validity bound on the classical simulation of electron transport is derived. In order to satisfy the Heisenberg uncertainty principle, uncertainties of 5% must be assigned to position and momentum for 1 keV electrons in water; at 100 eV, these uncertainties are 17 to 20% and are even larger at lower energies. In gaseous media such as air, these uncertainties are much smaller (less than 1% for electrons with energy 20 eV or greater). The classical Monte Carlo transport treatment is questionable for sub-1 keV electrons in condensed water as uncertainties on position and momentum must be large (relative to electron momentum and mean free path) to satisfy the quantum uncertainty principle. Simulations which do not account for these uncertainties are not faithful representations of the physical processes, calling into question the results of MC track structure codes simulating sub-1 keV electron transport. Further, the large difference in the scale at which quantum effects are important in gaseous and condensed media suggests that track structure measurements in gases are not necessarily representative of track structure in condensed materials on a micrometer or a nanometer scale.

Thermodynamics of Small Alkali Metal Halide Cluster Ions: Comparison of Classical Molecular Simulations with Experiment and Quantum Chemistry

DOE Office of Scientific and Technical Information (OSTI.GOV)

Vlcek, Lukas; Uhlik, Filip; Moucka, Filip

We evaluate the ability of selected classical molecular models to describe the thermodynamic and structural aspects of gas-phase hydration of alkali halide ions and the formation of small water clusters. To understand the effect of many-body interactions (polarization) and charge penetration effects on the accuracy of a force field, we perform Monte Carlo simulations with three rigid water models using different functional forms to account for these effects: (i) point charge non-polarizable SPC/E, (ii) Drude point charge polarizable SWM4- DP, and (iii) Drude Gaussian charge polarizable BK3. Model predictions are compared with experimental Gibbs free energies and enthalpies of ionmore » hydration, and with microscopic structural properties obtained from quantum DFT calculations. We find that all three models provide comparable predictions for pure water clusters and cation hydration, but differ significantly in their description of anion hydration. None of the investigated classical force fields can consistently and quantitatively reproduce the experimental gas phase hydration thermodynamics. The outcome of this study highlights the relation between the functional form that describes the effective intermolecular interactions and the accuracy of the resulting ion hydration properties.« less

CADRE-SS, an in Silico Tool for Predicting Skin Sensitization Potential Based on Modeling of Molecular Interactions.

PubMed

Kostal, Jakub; Voutchkova-Kostal, Adelina

2016-01-19

Using computer models to accurately predict toxicity outcomes is considered to be a major challenge. However, state-of-the-art computational chemistry techniques can now be incorporated in predictive models, supported by advances in mechanistic toxicology and the exponential growth of computing resources witnessed over the past decade. The CADRE (Computer-Aided Discovery and REdesign) platform relies on quantum-mechanical modeling of molecular interactions that represent key biochemical triggers in toxicity pathways. Here, we present an external validation exercise for CADRE-SS, a variant developed to predict the skin sensitization potential of commercial chemicals. CADRE-SS is a hybrid model that evaluates skin permeability using Monte Carlo simulations, assigns reactive centers in a molecule and possible biotransformations via expert rules, and determines reactivity with skin proteins via quantum-mechanical modeling. The results were promising with an overall very good concordance of 93% between experimental and predicted values. Comparison to performance metrics yielded by other tools available for this endpoint suggests that CADRE-SS offers distinct advantages for first-round screenings of chemicals and could be used as an in silico alternative to animal tests where permissible by legislative programs.

Measuring Renyi entanglement entropy in quantum Monte Carlo simulations.

PubMed

Hastings, Matthew B; González, Iván; Kallin, Ann B; Melko, Roger G

2010-04-16

We develop a quantum Monte Carlo procedure, in the valence bond basis, to measure the Renyi entanglement entropy of a many-body ground state as the expectation value of a unitary Swap operator acting on two copies of the system. An improved estimator involving the ratio of Swap operators for different subregions enables convergence of the entropy in a simulation time polynomial in the system size. We demonstrate convergence of the Renyi entropy to exact results for a Heisenberg chain. Finally, we calculate the scaling of the Renyi entropy in the two-dimensional Heisenberg model and confirm that the Néel ground state obeys the expected area law for systems up to linear size L=32.

Bold Diagrammatic Monte Carlo Method Applied to Fermionized Frustrated Spins

NASA Astrophysics Data System (ADS)

Kulagin, S. A.; Prokof'ev, N.; Starykh, O. A.; Svistunov, B.; Varney, C. N.

2013-02-01

We demonstrate, by considering the triangular lattice spin-1/2 Heisenberg model, that Monte Carlo sampling of skeleton Feynman diagrams within the fermionization framework offers a universal first-principles tool for strongly correlated lattice quantum systems. We observe the fermionic sign blessing—cancellation of higher order diagrams leading to a finite convergence radius of the series. We calculate the magnetic susceptibility of the triangular-lattice quantum antiferromagnet in the correlated paramagnet regime and reveal a surprisingly accurate microscopic correspondence with its classical counterpart at all accessible temperatures. The extrapolation of the observed relation to zero temperature suggests the absence of the magnetic order in the ground state. We critically examine the implications of this unusual scenario.

Note: A pure-sampling quantum Monte Carlo algorithm with independent Metropolis.

PubMed

Vrbik, Jan; Ospadov, Egor; Rothstein, Stuart M

2016-07-14

Recently, Ospadov and Rothstein published a pure-sampling quantum Monte Carlo algorithm (PSQMC) that features an auxiliary Path Z that connects the midpoints of the current and proposed Paths X and Y, respectively. When sufficiently long, Path Z provides statistical independence of Paths X and Y. Under those conditions, the Metropolis decision used in PSQMC is done without any approximation, i.e., not requiring microscopic reversibility and without having to introduce any G(x → x'; τ) factors into its decision function. This is a unique feature that contrasts with all competing reptation algorithms in the literature. An example illustrates that dependence of Paths X and Y has adverse consequences for pure sampling.

Note: A pure-sampling quantum Monte Carlo algorithm with independent Metropolis

NASA Astrophysics Data System (ADS)

Vrbik, Jan; Ospadov, Egor; Rothstein, Stuart M.

2016-07-01

Recently, Ospadov and Rothstein published a pure-sampling quantum Monte Carlo algorithm (PSQMC) that features an auxiliary Path Z that connects the midpoints of the current and proposed Paths X and Y, respectively. When sufficiently long, Path Z provides statistical independence of Paths X and Y. Under those conditions, the Metropolis decision used in PSQMC is done without any approximation, i.e., not requiring microscopic reversibility and without having to introduce any G(x → x'; τ) factors into its decision function. This is a unique feature that contrasts with all competing reptation algorithms in the literature. An example illustrates that dependence of Paths X and Y has adverse consequences for pure sampling.

Novel Phases from the Interplay of Topology and Strong Interactions

NASA Astrophysics Data System (ADS)

Hickey, Ciaran

In recent years, topology has become increasingly prevalent in condensed matter physics. It has allowed us to understand, and even predict, a variety of striking and remarkable physical phenomena. The study of strongly interacting systems has similarly lavished us with a diverse range of exotic phases and unconventional transitions, many of which are still poorly understood. In this thesis we will explore the interplay between topology and interactions in an effort to uncover new and novel phases. First we study how interactions impact the quantum phase transition between a topologically non-trivial phase and a trivial phase. The combination of interactions and the low-energy degrees of freedom associated with the transition leads to the emergence of a dome of lattice-symmetry breaking nematic order. Such behaviour is reminiscent of a number of strongly correlated electronic systems. We move on to study the strongly interacting limit of one of the earliest and best-known non-interacting topological phases, Haldane's model of a Chern insulator. Recently realized with ultracold atoms in a shaken optical lattice, the model has a non-trivial topological invariant associated with its band structure. In the strongly interacting limit the spin degrees of freedom are all that survive and we find a rich phase diagram of magnetically ordered phases, using a combination of both classical and quantum techniques. Supplementing the model with an additional term we can 'quantum-melt' one of these ordered states to produce a disordered, liquid state that we positively identify as a chiral spin liquid, a highly entangled state of matter with fractionalised excitations. We generalise this mechanism to other two dimensional lattices, uncovering a possible unifying framework with which to understand the emergence of chiral spin liquids in lattice spin models. Finally, motivated by groundbreaking experiments in the ultracold atoms community, we investigate a model of two-component bosons with an artificial spin-orbit coupling. The interplay between the lattice, interactions and spin-orbit coupling produces a variety of unusual superfluid phases. Using a novel Monte Carlo technique we reveal the finite temperature phase diagram that appears close to the Mott transition.

First-Order Phase Transition in the Quantum Adiabatic Algorithm

DTIC Science & Technology

2010-01-14

London) 400, 133 (1999). [19] T. Jörg, F. Krzakala, G . Semerjian, and F. Zamponi, arXiv:0911.3438. PRL 104, 020502 (2010) P HY S I CA L R EV I EW LE T T E R S week ending 15 JANUARY 2010 020502-4 ...Box 12211 Research Triangle Park, NC 27709-2211 15. SUBJECT TERMS Quantum Adiabatic Algorithm, Monte Carlo, Quantum Phase Transition A. P . Young, V...documentation. Approved for public release; distribution is unlimited. ... 56290.2-PH-QC First-Order Phase Transition in the Quantum Adiabatic Algorithm A. P

Ionic fluids with r-6 pair interactions have power-law electrostatic screening

NASA Astrophysics Data System (ADS)

Kjellander, Roland; Forsberg, Björn

2005-06-01

The decay behaviour of radial distribution functions for large distances r is investigated for classical Coulomb fluids where the ions interact with an r-6 potential (e.g. a dispersion interaction) in addition to the Coulombic and the short-range repulsive potentials (e.g. a hard core). The pair distributions and the density-density (NN), charge-density (QN) and charge-charge (QQ) correlation functions are investigated analytically and by Monte Carlo simulations. It is found that the NN correlation function ultimately decays like r-6 for large r, just as it does for fluids of electroneutral particles interacting with an r-6 potential. The prefactor is proportional to the squared compressibility in both cases. The QN correlations decay in general like r-8 and the QQ correlations like r-10 in the ionic fluid. The average charge density around an ion decays generally like r-8 and the average electrostatic potential like r-6. This behaviour is in stark contrast to the decay behaviour for classical Coulomb fluids in the absence of the r-6 potential, where all these functions decay exponentially for large r. The power-law decays are, however, the same as for quantum Coulomb fluids. This indicates that the inclusion of the dispersion interaction as an effective r-6 interaction potential in classical systems yields the same decay behaviour for the pair correlations as in quantum ionic systems. An exceptional case is the completely symmetric binary electrolyte for which only the NN correlation has a power-law decay but not the QQ correlations. These features are shown by an analysis of the bridge function.

SU-E-T-489: Quantum versus Classical Trajectory Monte Carlo Simulations of Low Energy Electron Transport.

PubMed

Thomson, R; Kawrakow, I

2012-06-01

Widely-used classical trajectory Monte Carlo simulations of low energy electron transport neglect the quantum nature of electrons; however, at sub-1 keV energies quantum effects have the potential to become significant. This work compares quantum and classical simulations within a simplified model of electron transport in water. Electron transport is modeled in water droplets using quantum mechanical (QM) and classical trajectory Monte Carlo (MC) methods. Water droplets are modeled as collections of point scatterers representing water molecules from which electrons may be isotropically scattered. The role of inelastic scattering is investigated by introducing absorption. QM calculations involve numerically solving a system of coupled equations for the electron wavefield incident on each scatterer. A minimum distance between scatterers is introduced to approximate structured water. The average QM water droplet incoherent cross section is compared with the MC cross section; a relative error (RE) on the MC results is computed. RE varies with electron energy, average and minimum distances between scatterers, and scattering amplitude. The mean free path is generally the relevant length scale for estimating RE. The introduction of a minimum distance between scatterers increases RE substantially (factors of 5 to 10), suggesting that the structure of water must be modeled for accurate simulations. Inelastic scattering does not improve agreement between QM and MC simulations: for the same magnitude of elastic scattering, the introduction of inelastic scattering increases RE. Droplet cross sections are sensitive to droplet size and shape; considerable variations in RE are observed with changing droplet size and shape. At sub-1 keV energies, quantum effects may become non-negligible for electron transport in condensed media. Electron transport is strongly affected by the structure of the medium. Inelastic scatter does not improve agreement between QM and MC simulations of low energy electron transport in condensed media. © 2012 American Association of Physicists in Medicine.

The Wang-Landau Sampling Algorithm

NASA Astrophysics Data System (ADS)

Landau, David P.

2003-03-01

Over the past several decades Monte Carlo simulations[1] have evolved into a powerful tool for the study of wide-ranging problems in statistical/condensed matter physics. Standard methods sample the probability distribution for the states of the system, usually in the canonical ensemble, and enormous improvements have been made in performance through the implementation of novel algorithms. Nonetheless, difficulties arise near phase transitions, either due to critical slowing down near 2nd order transitions or to metastability near 1st order transitions, thus limiting the applicability of the method. We shall describe a new and different Monte Carlo approach [2] that uses a random walk in energy space to determine the density of states directly. Once the density of states is estimated, all thermodynamic properties can be calculated at all temperatures. This approach can be extended to multi-dimensional parameter spaces and has already found use in classical models of interacting particles including systems with complex energy landscapes, e.g., spin glasses, protein folding models, etc., as well as for quantum models. 1. A Guide to Monte Carlo Simulations in Statistical Physics, D. P. Landau and K. Binder (Cambridge U. Press, Cambridge, 2000). 2. Fugao Wang and D. P. Landau, Phys. Rev. Lett. 86, 2050 (2001); Phys. Rev. E64, 056101-1 (2001).

Cobalt adatoms on graphene: Effects of anisotropies on the correlated electronic structure

NASA Astrophysics Data System (ADS)

Mozara, R.; Valentyuk, M.; Krivenko, I.; Şaşıoǧlu, E.; Kolorenč, J.; Lichtenstein, A. I.

2018-02-01

Impurities on surfaces experience a geometric symmetry breaking induced not only by the on-site crystal-field splitting and the orbital-dependent hybridization, but also by different screening of the Coulomb interaction in different directions. We present a many-body study of the Anderson impurity model representing a Co adatom on graphene, taking into account all anisotropies of the effective Coulomb interaction, which we obtained by the constrained random-phase approximation. The most pronounced differences are naturally displayed by the many-body self-energy projected onto the single-particle states. For the solution of the Anderson impurity model and analytical continuation of the Matsubara data, we employed new implementations of the continuous-time hybridization expansion quantum Monte Carlo and the stochastic optimization method, and we verified the results in parallel with the exact diagonalization method.

Quantum Monte Carlo calculation of neutral-current ν -12C inclusive quasielastic scattering

NASA Astrophysics Data System (ADS)

Lovato, A.; Gandolfi, S.; Carlson, J.; Lusk, Ewing; Pieper, Steven C.; Schiavilla, R.

2018-02-01

Quasielastic neutrino scattering is an important aspect of the experimental program to study fundamental neutrino properties including neutrino masses, mixing angles, mass hierarchy, and charge-conjugation parity (CP)- violating phase. Proper interpretation of the experiments requires reliable theoretical calculations of neutrino-nucleus scattering. In this paper we present calculations of response functions and cross sections by neutral-current scattering of neutrinos off 12C. These calculations are based on realistic treatments of nuclear interactions and currents, the latter including the axial, vector, and vector-axial interference terms crucial for determining the difference between neutrino and antineutrino scattering and the CP-violating phase. We find that the strength and energy dependence of two-nucleon processes induced by correlation effects and interaction currents are crucial in providing the most accurate description of neutrino-nucleus scattering in the quasielastic regime.

Quantum Monte Carlo: Faster, More Reliable, And More Accurate

NASA Astrophysics Data System (ADS)

Anderson, Amos Gerald

2010-06-01

The Schrodinger Equation has been available for about 83 years, but today, we still strain to apply it accurately to molecules of interest. The difficulty is not theoretical in nature, but practical, since we're held back by lack of sufficient computing power. Consequently, effort is applied to find acceptable approximations to facilitate real time solutions. In the meantime, computer technology has begun rapidly advancing and changing the way we think about efficient algorithms. For those who can reorganize their formulas to take advantage of these changes and thereby lift some approximations, incredible new opportunities await. Over the last decade, we've seen the emergence of a new kind of computer processor, the graphics card. Designed to accelerate computer games by optimizing quantity instead of quality in processor, they have become of sufficient quality to be useful to some scientists. In this thesis, we explore the first known use of a graphics card to computational chemistry by rewriting our Quantum Monte Carlo software into the requisite "data parallel" formalism. We find that notwithstanding precision considerations, we are able to speed up our software by about a factor of 6. The success of a Quantum Monte Carlo calculation depends on more than just processing power. It also requires the scientist to carefully design the trial wavefunction used to guide simulated electrons. We have studied the use of Generalized Valence Bond wavefunctions to simply, and yet effectively, captured the essential static correlation in atoms and molecules. Furthermore, we have developed significantly improved two particle correlation functions, designed with both flexibility and simplicity considerations, representing an effective and reliable way to add the necessary dynamic correlation. Lastly, we present our method for stabilizing the statistical nature of the calculation, by manipulating configuration weights, thus facilitating efficient and robust calculations. Our combination of Generalized Valence Bond wavefunctions, improved correlation functions, and stabilized weighting techniques for calculations run on graphics cards, represents a new way for using Quantum Monte Carlo to study arbitrarily sized molecules.

Progress towards an effective model for FeSe from high-accuracy first-principles quantum Monte Carlo

NASA Astrophysics Data System (ADS)

Busemeyer, Brian; Wagner, Lucas K.

While the origin of superconductivity in the iron-based materials is still controversial, the proximity of the superconductivity to magnetic order is suggestive that magnetism may be important. Our previous work has suggested that first-principles Diffusion Monte Carlo (FN-DMC) can capture magnetic properties of iron-based superconductors that density functional theory (DFT) misses, but which are consistent with experiment. We report on the progress of efforts to find simple effective models consistent with the FN-DMC description of the low-lying Hilbert space of the iron-based superconductor, FeSe. We utilize a procedure outlined by Changlani et al.[1], which both produces parameter values and indications of whether the model is a good description of the first-principles Hamiltonian. Using this procedure, we evaluate several models of the magnetic part of the Hilbert space found in the literature, as well as the Hubbard model, and a spin-fermion model. We discuss which interaction parameters are important for this material, and how the material-specific properties give rise to these interactions. U.S. Department of Energy, Office of Science, Office of Advanced Scientific Computing Research, Scientific Discovery through Advanced Computing (SciDAC) program under Award No. FG02-12ER46875, as well as the NSF Graduate Research Fellowship Program.

Performance of quantum annealing on random Ising problems implemented using the D-Wave Two

NASA Astrophysics Data System (ADS)

Wang, Zhihui; Job, Joshua; Rønnow, Troels F.; Troyer, Matthias; Lidar, Daniel A.; USC Collaboration; ETH Collaboration

2014-03-01

Detecting a possible speedup of quantum annealing compared to classical algorithms is a pressing task in experimental adiabatic quantum computing. In this talk, we discuss the performance of the D-Wave Two quantum annealing device on Ising spin glass problems. The expected time to solution for the device to solve random instances with up to 503 spins and with specified coupling ranges is evaluated while carefully addressing the issue of statistical errors. We perform a systematic comparison of the expected time to solution between the D-Wave Two and classical stochastic solvers, specifically simulated annealing, and simulated quantum annealing based on quantum Monte Carlo, and discuss the question of speedup.

Quantum Monte Carlo Computations of Phase Stability, Equations of State, and Elasticity of High-Pressure Silica

NASA Astrophysics Data System (ADS)

Driver, K. P.; Cohen, R. E.; Wu, Z.; Militzer, B.; Ríos, P. L.; Towler, M. D.; Needs, R. J.; Wilkins, J. W.

2011-12-01

Silica (SiO2) is an abundant component of the Earth whose crystalline polymorphs play key roles in its structure and dynamics. First principle density functional theory (DFT) methods have often been used to accurately predict properties of silicates, but fundamental failures occur. Such failures occur even in silica, the simplest silicate, and understanding pure silica is a prerequisite to understanding the rocky part of the Earth. Here, we study silica with quantum Monte Carlo (QMC), which until now was not computationally possible for such complex materials, and find that QMC overcomes the failures of DFT. QMC is a benchmark method that does not rely on density functionals but rather explicitly treats the electrons and their interactions via a stochastic solution of Schrödinger's equation. Using ground-state QMC plus phonons within the quasiharmonic approximation of density functional perturbation theory, we obtain the thermal pressure and equations of state of silica phases up to Earth's core-mantle boundary. Our results provide the best constrained equations of state and phase boundaries available for silica. QMC indicates a transition to the dense α-PbO2 structure above the core-insulating D" layer, but the absence of a seismic signature suggests the transition does not contribute significantly to global seismic discontinuities in the lower mantle. However, the transition could still provide seismic signals from deeply subducted oceanic crust. We also find an accurate shear elastic constant for stishovite and its geophysically important softening with pressure.

Thermodynamics of one-dimensional SU(4) and SU(6) fermions with attractive interactions

NASA Astrophysics Data System (ADS)

Hoffman, M. D.; Loheac, A. C.; Porter, W. J.; Drut, J. E.

2017-03-01

Motivated by advances in the manipulation and detection of ultracold atoms with multiple internal degrees of freedom, we present a finite-temperature lattice Monte Carlo calculation of the density and pressure equations of state, as well as Tan's contact, of attractively interacting SU(4)- and SU(6)-symmetric fermion systems in one spatial dimension. We also furnish a nonperturbative proof of a universal relation whereby quantities computable in the SU(2) case completely determine the virial coefficients of the SU(Nf) case. These one-dimensional systems are appealing because they can be experimentally realized in highly constrained traps and because of the dominant role played by correlations. The latter are typically nonperturbative and are crucial for understanding ground states and quantum phase transitions. While quantum fluctuations are typically overpowered by thermal ones in one and two dimensions at any finite temperature, we find that quantum effects do leave their imprint in thermodynamic quantities. Our calculations show that the additional degrees of freedom, relative to the SU(2) case, provide a dramatic enhancement of the density and pressure (in units of their noninteracting counterparts) in a wide region around vanishing β μ , where β is the inverse temperature and μ the chemical potential. As shown recently in experiments, the thermodynamics we explore here can be measured in a controlled and precise fashion in highly constrained traps and optical lattices. Our results are a prediction for such experiments in one dimension with atoms of high nuclear spin.

Self-learning Monte Carlo method

DOE PAGES

Liu, Junwei; Qi, Yang; Meng, Zi Yang; ...

2017-01-04

Monte Carlo simulation is an unbiased numerical tool for studying classical and quantum many-body systems. One of its bottlenecks is the lack of a general and efficient update algorithm for large size systems close to the phase transition, for which local updates perform badly. In this Rapid Communication, we propose a general-purpose Monte Carlo method, dubbed self-learning Monte Carlo (SLMC), in which an efficient update algorithm is first learned from the training data generated in trial simulations and then used to speed up the actual simulation. Lastly, we demonstrate the efficiency of SLMC in a spin model at the phasemore » transition point, achieving a 10–20 times speedup.« less

Accurate Theoretical Predictions of the Properties of Energetic Materials

DTIC Science & Technology

2008-09-18

decomposition, Monte Carlo, molecular dynamics, supercritical fluids, solvation and separation, quantum Monte Carlo, potential energy surfaces, RDX , TNAZ...labs, who are contributing to the theoretical efforts, providing data for testing of the models, or aiding in the transition of the methods, models...and results to DoD applications. The major goals of the project are: • Models that describe phase transitions and chemical reactions in

Polynomial complexity despite the fermionic sign

NASA Astrophysics Data System (ADS)

Rossi, R.; Prokof'ev, N.; Svistunov, B.; Van Houcke, K.; Werner, F.

2017-04-01

It is commonly believed that in unbiased quantum Monte Carlo approaches to fermionic many-body problems, the infamous sign problem generically implies prohibitively large computational times for obtaining thermodynamic-limit quantities. We point out that for convergent Feynman diagrammatic series evaluated with a recently introduced Monte Carlo algorithm (see Rossi R., arXiv:1612.05184), the computational time increases only polynomially with the inverse error on thermodynamic-limit quantities.

Quantum chromodynamics near the confinement limit

DOE Office of Scientific and Technical Information (OSTI.GOV)

Quigg, C.

1985-09-01

These nine lectures deal at an elementary level with the strong interaction between quarks and its implications for the structure of hadrons. Quarkonium systems are studied as a means for measuring the interquark interaction. This is presumably (part of) the answer a solution to QCD must yield, if it is indeed the correct theory of the strong interactions. Some elements of QCD are reviewed, and metaphors for QCD as a confining theory are introduced. The 1/N expansion is summarized as a way of guessing the consequences of QCD for hadron physics. Lattice gauge theory is developed as a means formore » going beyond perturbation theory in the solution of QCD. The correspondence between statistical mechanics, quantum mechanics, and field theory is made, and simple spin systems are formulated on the lattice. The lattice analog of local gauge invariance is developed, and analytic methods for solving lattice gauge theory are considered. The strong-coupling expansion indicates the existence of a confining phase, and the renormalization group provides a means for recovering the consequences of continuum field theory. Finally, Monte Carlo simulations of lattice theories give evidence for the phase structure of gauge theories, yield an estimate for the string tension characterizing the interquark force, and provide an approximate description of the quarkonium potential in encouraging good agreement with what is known from experiment.« less

Theory of melting at high pressures: Amending density functional theory with quantum Monte Carlo

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shulenburger, L.; Desjarlais, M. P.; Mattsson, T. R.

We present an improved first-principles description of melting under pressure based on thermodynamic integration comparing Density Functional Theory (DFT) and quantum Monte Carlo (QMC) treatments of the system. The method is applied to address the longstanding discrepancy between density functional theory (DFT) calculations and diamond anvil cell (DAC) experiments on the melting curve of xenon, a noble gas solid where van der Waals binding is challenging for traditional DFT methods. The calculations show excellent agreement with data below 20 GPa and that the high-pressure melt curve is well described by a Lindemann behavior up to at least 80 GPa, amore » finding in stark contrast to DAC data.« less

Phase Transition between Black and Blue Phosphorenes: A Quantum Monte Carlo Study

NASA Astrophysics Data System (ADS)

Li, Lesheng; Yao, Yi; Reeves, Kyle; Kanai, Yosuke

Phase transition of the more common black phosphorene to blue phosphorene is of great interest because they are predicted to exhibit unique electronic and optical properties. However, these two phases are predicted to be separated by a rather large energy barrier. In this work, we study the transition pathway between black and blue phosphorenes by using the variable cell nudge elastic band method combined with density functional theory calculation. We show how diffusion quantum Monte Carlo method can be used for determining the energetics of the phase transition and demonstrate the use of two approaches for removing finite-size errors. Finally, we predict how applied stress can be used to control the energetic balance between these two different phases of phosphorene.

Optimization and benchmarking of a perturbative Metropolis Monte Carlo quantum mechanics/molecular mechanics program

NASA Astrophysics Data System (ADS)

Feldt, Jonas; Miranda, Sebastião; Pratas, Frederico; Roma, Nuno; Tomás, Pedro; Mata, Ricardo A.

2017-12-01

In this work, we present an optimized perturbative quantum mechanics/molecular mechanics (QM/MM) method for use in Metropolis Monte Carlo simulations. The model adopted is particularly tailored for the simulation of molecular systems in solution but can be readily extended to other applications, such as catalysis in enzymatic environments. The electrostatic coupling between the QM and MM systems is simplified by applying perturbation theory to estimate the energy changes caused by a movement in the MM system. This approximation, together with the effective use of GPU acceleration, leads to a negligible added computational cost for the sampling of the environment. Benchmark calculations are carried out to evaluate the impact of the approximations applied and the overall computational performance.

Wang-Landau method for calculating Rényi entropies in finite-temperature quantum Monte Carlo simulations.

PubMed

Inglis, Stephen; Melko, Roger G

2013-01-01

We implement a Wang-Landau sampling technique in quantum Monte Carlo (QMC) simulations for the purpose of calculating the Rényi entanglement entropies and associated mutual information. The algorithm converges an estimate for an analog to the density of states for stochastic series expansion QMC, allowing a direct calculation of Rényi entropies without explicit thermodynamic integration. We benchmark results for the mutual information on two-dimensional (2D) isotropic and anisotropic Heisenberg models, a 2D transverse field Ising model, and a three-dimensional Heisenberg model, confirming a critical scaling of the mutual information in cases with a finite-temperature transition. We discuss the benefits and limitations of broad sampling techniques compared to standard importance sampling methods.

Optimization and benchmarking of a perturbative Metropolis Monte Carlo quantum mechanics/molecular mechanics program.

PubMed

Feldt, Jonas; Miranda, Sebastião; Pratas, Frederico; Roma, Nuno; Tomás, Pedro; Mata, Ricardo A

2017-12-28

In this work, we present an optimized perturbative quantum mechanics/molecular mechanics (QM/MM) method for use in Metropolis Monte Carlo simulations. The model adopted is particularly tailored for the simulation of molecular systems in solution but can be readily extended to other applications, such as catalysis in enzymatic environments. The electrostatic coupling between the QM and MM systems is simplified by applying perturbation theory to estimate the energy changes caused by a movement in the MM system. This approximation, together with the effective use of GPU acceleration, leads to a negligible added computational cost for the sampling of the environment. Benchmark calculations are carried out to evaluate the impact of the approximations applied and the overall computational performance.

Simple formalism for efficient derivatives and multi-determinant expansions in quantum Monte Carlo

DOE Office of Scientific and Technical Information (OSTI.GOV)

Filippi, Claudia, E-mail: c.filippi@utwente.nl; Assaraf, Roland, E-mail: assaraf@lct.jussieu.fr; Moroni, Saverio, E-mail: moroni@democritos.it

2016-05-21

We present a simple and general formalism to compute efficiently the derivatives of a multi-determinant Jastrow-Slater wave function, the local energy, the interatomic forces, and similar quantities needed in quantum Monte Carlo. Through a straightforward manipulation of matrices evaluated on the occupied and virtual orbitals, we obtain an efficiency equivalent to algorithmic differentiation in the computation of the interatomic forces and the optimization of the orbital parameters. Furthermore, for a large multi-determinant expansion, the significant computational gain afforded by a recently introduced table method is here extended to the local value of any one-body operator and to its derivatives, inmore » both all-electron and pseudopotential calculations.« less

Theory of melting at high pressures: Amending density functional theory with quantum Monte Carlo

DOE PAGES

Shulenburger, L.; Desjarlais, M. P.; Mattsson, T. R.

2014-10-01

We present an improved first-principles description of melting under pressure based on thermodynamic integration comparing Density Functional Theory (DFT) and quantum Monte Carlo (QMC) treatments of the system. The method is applied to address the longstanding discrepancy between density functional theory (DFT) calculations and diamond anvil cell (DAC) experiments on the melting curve of xenon, a noble gas solid where van der Waals binding is challenging for traditional DFT methods. The calculations show excellent agreement with data below 20 GPa and that the high-pressure melt curve is well described by a Lindemann behavior up to at least 80 GPa, amore » finding in stark contrast to DAC data.« less

Bold-line Monte Carlo and the nonequilibrium physics of strongly correlated many-body systems

NASA Astrophysics Data System (ADS)

Cohen, Guy

2015-03-01

This talk summarizes real time bold-line diagrammatic Monte-Carlo approaches to quantum impurity models, which make significant headway against the sign problem by summing over corrections to self-consistent diagrammatic expansions rather than a bare diagrammatic series. When the bold-line method is combined with reduced dynamics techniques both local single-time properties and two time correlators such as Green functions can be computed at very long timescales, enabling studies of nonequilibrium steady state behavior of quantum impurity models and creating new solvers for nonequilibrium dynamical mean field theory. This work is supported by NSF DMR 1006282, NSF CHE-1213247, DOE ER 46932, TG-DMR120085 and TG-DMR130036, and the Yad Hanadiv-Rothschild Foundation.

Detective quantum efficiency of photon-counting x-ray detectors

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tanguay, Jesse, E-mail: jessetan@mail.ubc.ca; Yun, Seungman; Kim, Ho Kyung

Purpose: Single-photon-counting (SPC) x-ray imaging has the potential to improve image quality and enable novel energy-dependent imaging methods. Similar to conventional detectors, optimizing image SPC quality will require systems that produce the highest possible detective quantum efficiency (DQE). This paper builds on the cascaded-systems analysis (CSA) framework to develop a comprehensive description of the DQE of SPC detectors that implement adaptive binning. Methods: The DQE of SPC systems can be described using the CSA approach by propagating the probability density function (PDF) of the number of image-forming quanta through simple quantum processes. New relationships are developed to describe PDF transfermore » through serial and parallel cascades to accommodate scatter reabsorption. Results are applied to hypothetical silicon and selenium-based flat-panel SPC detectors including the effects of reabsorption of characteristic/scatter photons from photoelectric and Compton interactions, stochastic conversion of x-ray energy to secondary quanta, depth-dependent charge collection, and electronic noise. Results are compared with a Monte Carlo study. Results: Depth-dependent collection efficiency can result in substantial broadening of photopeaks that in turn may result in reduced DQE at lower x-ray energies (20–45 keV). Double-counting interaction events caused by reabsorption of characteristic/scatter photons may result in falsely inflated image signal-to-noise ratio and potential overestimation of the DQE. Conclusions: The CSA approach is extended to describe signal and noise propagation through photoelectric and Compton interactions in SPC detectors, including the effects of escape and reabsorption of emission/scatter photons. High-performance SPC systems can be achieved but only for certain combinations of secondary conversion gain, depth-dependent collection efficiency, electronic noise, and reabsorption characteristics.« less

Detective quantum efficiency of photon-counting x-ray detectors.

PubMed

Tanguay, Jesse; Yun, Seungman; Kim, Ho Kyung; Cunningham, Ian A

2015-01-01

Single-photon-counting (SPC) x-ray imaging has the potential to improve image quality and enable novel energy-dependent imaging methods. Similar to conventional detectors, optimizing image SPC quality will require systems that produce the highest possible detective quantum efficiency (DQE). This paper builds on the cascaded-systems analysis (CSA) framework to develop a comprehensive description of the DQE of SPC detectors that implement adaptive binning. The DQE of SPC systems can be described using the CSA approach by propagating the probability density function (PDF) of the number of image-forming quanta through simple quantum processes. New relationships are developed to describe PDF transfer through serial and parallel cascades to accommodate scatter reabsorption. Results are applied to hypothetical silicon and selenium-based flat-panel SPC detectors including the effects of reabsorption of characteristic/scatter photons from photoelectric and Compton interactions, stochastic conversion of x-ray energy to secondary quanta, depth-dependent charge collection, and electronic noise. Results are compared with a Monte Carlo study. Depth-dependent collection efficiency can result in substantial broadening of photopeaks that in turn may result in reduced DQE at lower x-ray energies (20-45 keV). Double-counting interaction events caused by reabsorption of characteristic/scatter photons may result in falsely inflated image signal-to-noise ratio and potential overestimation of the DQE. The CSA approach is extended to describe signal and noise propagation through photoelectric and Compton interactions in SPC detectors, including the effects of escape and reabsorption of emission/scatter photons. High-performance SPC systems can be achieved but only for certain combinations of secondary conversion gain, depth-dependent collection efficiency, electronic noise, and reabsorption characteristics.

Water on BN doped benzene: A hard test for exchange-correlation functionals and the impact of exact exchange on weak binding

DOE PAGES

Al-Hamdani, Yasmine S.; Alfè, Dario; von Lilienfeld, O. Anatole; ...

2014-10-22

Density functional theory (DFT) studies of weakly interacting complexes have recently focused on the importance of van der Waals dispersion forces, whereas the role of exchange has received far less attention. Here, by exploiting the subtle binding between water and a boron and nitrogen doped benzene derivative (1,2-azaborine) we show how exact exchange can alter the binding conformation within a complex. Benchmark values have been calculated for three orientations of the water monomer on 1,2-azaborine from explicitly correlated quantum chemical methods, and we have also used diffusion quantum Monte Carlo. For a host of popular DFT exchange-correlation functionals we showmore » that the lack of exact exchange leads to the wrong lowest energy orientation of water on 1,2-azaborine. As such, we suggest that a high proportion of exact exchange and the associated improvement in the electronic structure could be needed for the accurate prediction of physisorption sites on doped surfaces and in complex organic molecules. Meanwhile to predict correct absolute interaction energies an accurate description of exchange needs to be augmented by dispersion inclusive functionals, and certain non-local van der Waals functionals (optB88- and optB86b-vdW) perform very well for absolute interaction energies. Through a comparison with water on benzene and borazine (B₃N₃H₆) we show that these results could have implications for the interaction of water with doped graphene surfaces, and suggest a possible way of tuning the interaction energy.« less

Synergies from using higher order symplectic decompositions both for ordinary differential equations and quantum Monte Carlo methods

DOE Office of Scientific and Technical Information (OSTI.GOV)

Matuttis, Hans-Georg; Wang, Xiaoxing

Decomposition methods of the Suzuki-Trotter type of various orders have been derived in different fields. Applying them both to classical ordinary differential equations (ODEs) and quantum systems allows to judge their effectiveness and gives new insights for many body quantum mechanics where reference data are scarce. Further, based on data for 6 × 6 system we conclude that sampling with sign (minus-sign problem) is probably detrimental to the accuracy of fermionic simulations with determinant algorithms.

Frustrated honeycomb-lattice bilayer quantum antiferromagnet in a magnetic field

NASA Astrophysics Data System (ADS)

Krokhmalskii, Taras; Baliha, Vasyl; Derzhko, Oleg; Schulenburg, Jörg; Richter, Johannes

2018-05-01

Frustrated bilayer quantum magnets have attracted attention as flat-band spin systems with unconventional thermodynamic properties. We study the low-temperature properties of a frustrated honeycomb-lattice bilayer spin-1/2 isotropic (XXX) Heisenberg antiferromagnet in a magnetic field by means of an effective low-energy theory using exact diagonalizations and quantum Monte Carlo simulations. Our main focus is on the magnetization curve and the temperature dependence of the specific heat indicating a finite-temperature phase transition in high magnetic fields.

Probing loop quantum gravity with evaporating black holes.

PubMed

Barrau, A; Cailleteau, T; Cao, X; Diaz-Polo, J; Grain, J

2011-12-16

This Letter aims at showing that the observation of evaporating black holes should allow the usual Hawking behavior to be distinguished from loop quantum gravity (LQG) expectations. We present a full Monte Carlo simulation of the evaporation in LQG and statistical tests that discriminate between competing models. We conclude that contrarily to what was commonly thought, the discreteness of the area in LQG leads to characteristic features that qualify evaporating black holes as objects that could reveal quantum gravity footprints. © 2011 American Physical Society

Determining the Complexity of the Quantum Adiabatic Algorithm using Quantum Monte Carlo Simulations

DTIC Science & Technology

2012-12-18

of this printing. List the papers, including journal references, in the following categories: Received Paper 12/06/2012 4.00 Itay Hen, A. Young...PhysRevLett.104.020502 12/06/2012 3.00 A. P. Young, Itay Hen. Exponential complexity of the quantum adiabatic algorithm for certain satisfiability problems...Physical Review E, (12 2011): 0. doi: 10.1103/PhysRevE.84.061152 12/06/2012 5.00 Edward Farhi, David Gosset, Itay Hen, A. Sandvik, Peter Shor, A

Chemical application of diffusion quantum Monte Carlo

NASA Technical Reports Server (NTRS)

Reynolds, P. J.; Lester, W. A., Jr.

1984-01-01

The diffusion quantum Monte Carlo (QMC) method gives a stochastic solution to the Schroedinger equation. This approach is receiving increasing attention in chemical applications as a result of its high accuracy. However, reducing statistical uncertainty remains a priority because chemical effects are often obtained as small differences of large numbers. As an example, the single-triplet splitting of the energy of the methylene molecule CH sub 2 is given. The QMC algorithm was implemented on the CYBER 205, first as a direct transcription of the algorithm running on the VAX 11/780, and second by explicitly writing vector code for all loops longer than a crossover length C. The speed of the codes relative to one another as a function of C, and relative to the VAX, are discussed. The computational time dependence obtained versus the number of basis functions is discussed and this is compared with that obtained from traditional quantum chemistry codes and that obtained from traditional computer architectures.

Quantum Monte Carlo studies of solvated systems

NASA Astrophysics Data System (ADS)

Schwarz, Kathleen; Letchworth Weaver, Kendra; Arias, T. A.; Hennig, Richard G.

2011-03-01

Solvation qualitatively alters the energetics of diverse processes from protein folding to reactions on catalytic surfaces. An explicit description of the solvent in quantum-mechanical calculations requires both a large number of electrons and exploration of a large number of configurations in the phase space of the solvent. These problems can be circumvented by including the effects of solvent through a rigorous classical density-functional description of the liquid environment, thereby yielding free energies and thermodynamic averages directly, while eliminating the need for explicit consideration of the solvent electrons. We have implemented and tested this approach within the CASINO Quantum Monte Carlo code. Our method is suitable for calculations in any basis within CASINO, including b-spline and plane wave trial wavefunctions, and is equally applicable to molecules, surfaces, and crystals. For our preliminary test calculations, we use a simplified description of the solvent in terms of an isodensity continuum dielectric solvation approach, though the method is fully compatible with more reliable descriptions of the solvent we shall employ in the future.

Zirconia and its allotropes; A Quantum Monte Carlo study

NASA Astrophysics Data System (ADS)

Jokisaari, Andrea; Benali, Anouar; Shin, Hyeondeok; Luo, Ye; Lopez Bezanilla, Alejandro; Ratcliff, Laura; Littlewood, Peter; Heinonen, Olle

With a high strength and stability at elevated temperatures, Zirconia (zirconium dioxide) is one of the best corrosion-resistant and refractive materials used in metallurgy, and is used in structural ceramics, catalytic converters, oxygen sensors, nuclear industry, and in chemically passivating surfaces. The wide range of applications of ZrO2 has motivated a large number of electronic structures studies of its known allotropes (monoclinic, tetragonal and cubic). Density Functional Theory has been successful at reproducing some of the fundamental properties of some of the allotropes, but these results remain dependent on the specific combination of exchange-correlation functional and type of pseudopotentials, making any type of structural prediction or defect analysis uncertain. Quantum Monte Carlo (QMC) is a many-body quantum theory solving explicitly the electronic correlations, allowing reproducing and predicting materials properties with a limited number of controlled approximations. In this study, we use QMC to revisit the energetic stability of Zirconia's allotropes and compare our results with those obtained from density functional theory.

Layer Anti-Ferromagnetism on Bilayer Honeycomb Lattice

PubMed Central

Tao, Hong-Shuai; Chen, Yao-Hua; Lin, Heng-Fu; Liu, Hai-Di; Liu, Wu-Ming

2014-01-01

Bilayer honeycomb lattice, with inter-layer tunneling energy, has a parabolic dispersion relation, and the inter-layer hopping can cause the charge imbalance between two sublattices. Here, we investigate the metal-insulator and magnetic phase transitions on the strongly correlated bilayer honeycomb lattice by cellular dynamical mean-field theory combined with continuous time quantum Monte Carlo method. The procedures of magnetic spontaneous symmetry breaking on dimer and non-dimer sites are different, causing a novel phase transition between normal anti-ferromagnet and layer anti-ferromagnet. The whole phase diagrams about the magnetism, temperature, interaction and inter-layer hopping are obtained. Finally, we propose an experimental protocol to observe these phenomena in future optical lattice experiments. PMID:24947369

Itinerant ferromagnetism in ultracold Fermi gases

DOE Office of Scientific and Technical Information (OSTI.GOV)

Heiselberg, H.

2011-05-15

Itinerant ferromagnetism in cold Fermi gases with repulsive interactions is studied applying the Jastrow-Slater approximation generalized to finite polarization and temperature. For two components at zero temperature, a second-order transition is found at ak{sub F}{approx_equal}0.90 compatible with results of quantum-Monte-Carlo (QMC) calculations. Thermodynamic functions and observables, such as the compressibility and spin susceptibility and the resulting fluctuations in number and spin, are calculated. For trapped gases, the resulting cloud radii and kinetic energies are calculated and compared to recent experiments. Spin-polarized systems are recommended for effective separation of large ferromagnetic domains. Collective modes are predicted and tricritical points are calculatedmore » for multicomponent systems.« less

Simulation of MeV electron energy deposition in CdS quantum dots absorbed in silicate glass for radiation dosimetry

NASA Astrophysics Data System (ADS)

Baharin, R.; Hobson, P. R.; Smith, D. R.

2010-09-01

We are currently developing 2D dosimeters with optical readout based on CdS or CdS/CdSe core-shell quantum-dots using commercially available materials. In order to understand the limitations on the measurement of a 2D radiation profile the 3D deposited energy profile of MeV energy electrons in CdS quantum-dot-doped silica glass have been studied by Monte Carlo simulation using the CASINO and PENELOPE codes. Profiles for silica glass and CdS quantum-dot-doped silica glass were then compared.

Fault-tolerant linear optical quantum computing with small-amplitude coherent States.

PubMed

Lund, A P; Ralph, T C; Haselgrove, H L

2008-01-25

Quantum computing using two coherent states as a qubit basis is a proposed alternative architecture with lower overheads but has been questioned as a practical way of performing quantum computing due to the fragility of diagonal states with large coherent amplitudes. We show that using error correction only small amplitudes (alpha>1.2) are required for fault-tolerant quantum computing. We study fault tolerance under the effects of small amplitudes and loss using a Monte Carlo simulation. The first encoding level resources are orders of magnitude lower than the best single photon scheme.

PyMercury: Interactive Python for the Mercury Monte Carlo Particle Transport Code

DOE Office of Scientific and Technical Information (OSTI.GOV)

Iandola, F N; O'Brien, M J; Procassini, R J

2010-11-29

Monte Carlo particle transport applications are often written in low-level languages (C/C++) for optimal performance on clusters and supercomputers. However, this development approach often sacrifices straightforward usability and testing in the interest of fast application performance. To improve usability, some high-performance computing applications employ mixed-language programming with high-level and low-level languages. In this study, we consider the benefits of incorporating an interactive Python interface into a Monte Carlo application. With PyMercury, a new Python extension to the Mercury general-purpose Monte Carlo particle transport code, we improve application usability without diminishing performance. In two case studies, we illustrate how PyMercury improvesmore » usability and simplifies testing and validation in a Monte Carlo application. In short, PyMercury demonstrates the value of interactive Python for Monte Carlo particle transport applications. In the future, we expect interactive Python to play an increasingly significant role in Monte Carlo usage and testing.« less

Where is the continuum in lattice quantum chromodynamics?

NASA Technical Reports Server (NTRS)

Kennedy, A. D.; Pendleton, B. J.; Kuti, J.; Meyer, S.

1985-01-01

A Monte Carlo calculation of the quark-liberating phase transition in lattice quantum chromodynamics is presented. The transition temperature as a function of the lattice coupling g does not scale according to the perturbative beta function for 6/g-squared less than 6.1. Finite-size scaling is used in analyzing the properties of the lattice system near the transition point.

New Quantum Diffusion Monte Carlo Method for strong field time dependent problems

NASA Astrophysics Data System (ADS)

Kalinski, Matt

2017-04-01

We have recently formulated the Quantum Diffusion Quantum Monte Carlo (QDMC) method for the solution of the time-dependent Schrödinger equation when it is equivalent to the reaction-diffusion system coupled by the highly nonlinear potentials of the type of Shay. Here we formulate a new Time Dependent QDMC method free of the nonlinearities described by the constant stochastic process of the coupled diffusion with transmutation. As before two kinds of diffusing particles (color walkers) are considered but which can further also transmute one into the other. Each of the species undergoes the hypothetical Einstein random walk progression with transmutation. The progressed particles transmute into the particles of the other kind before contributing to or annihilating the other particles density. This fully emulates the Time Dependent Schrödinger equation for any number of quantum particles. The negative sign of the real and the imaginary parts of the wave function is handled by the ``spinor'' densities carrying the sign as the degree of freedom. We apply the method for the exact time-dependent observation of our discovered two-electron Langmuir configurations in the magnetic and circularly polarized fields.

A variational Monte Carlo study of different spin configurations of electron-hole bilayer

NASA Astrophysics Data System (ADS)

Sharma, Rajesh O.; Saini, L. K.; Bahuguna, Bhagwati Prasad

2018-05-01

We report quantum Monte Carlo results for mass-asymmetric electron-hole bilayer (EHBL) system with different-different spin configurations. Particularly, we apply a variational Monte Carlo method to estimate the ground-state energy, condensate fraction and pair-correlations function at fixed density rs = 5 and interlayer distance d = 1 a.u. We find that spin-configuration of EHBL system, which consists of only up-electrons in one layer and down-holes in other i.e. ferromagnetic arrangement within layers and anti-ferromagnetic across the layers, is more stable than the other spin-configurations considered in this study.

Numerical simulations of strongly correlated electron and spin systems

NASA Astrophysics Data System (ADS)

Changlani, Hitesh Jaiprakash

Developing analytical and numerical tools for strongly correlated systems is a central challenge for the condensed matter physics community. In the absence of exact solutions and controlled analytical approximations, numerical techniques have often contributed to our understanding of these systems. Exact Diagonalization (ED) requires the storage of at least two vectors the size of the Hilbert space under consideration (which grows exponentially with system size) which makes it affordable only for small systems. The Density Matrix Renormalization Group (DMRG) uses an intelligent Hilbert space truncation procedure to significantly reduce this cost, but in its present formulation is limited to quasi-1D systems. Quantum Monte Carlo (QMC) maps the Schrodinger equation to the diffusion equation (in imaginary time) and only samples the eigenvector over time, thereby avoiding the memory limitation. However, the stochasticity involved in the method gives rise to the "sign problem" characteristic of fermion and frustrated spin systems. The first part of this thesis is an effort to make progress in the development of a numerical technique which overcomes the above mentioned problems. We consider novel variational wavefunctions, christened "Correlator Product States" (CPS), that have a general functional form which hopes to capture essential correlations in the ground states of spin and fermion systems in any dimension. We also consider a recent proposal to modify projector (Green's Function) Quantum Monte Carlo to ameliorate the sign problem for realistic and model Hamiltonians (such as the Hubbard model). This exploration led to our own set of improvements, primarily a semistochastic formulation of projector Quantum Monte Carlo. Despite their limitations, existing numerical techniques can yield physical insights into a wide variety of problems. The second part of this thesis considers one such numerical technique - DMRG - and adapts it to study the Heisenberg antiferromagnet on a generic tree graph. Our attention turns to a systematic numerical and semi-analytical study of the effect of local even/odd sublattice imbalance on the low energy spectrum of antiferromagnets on regular Cayley trees. Finally, motivated by previous experiments and theories of randomly diluted antiferromagnets (where an even/odd sublattice imbalance naturally occurs), we present our study of the Heisenberg antiferromagnet on the Cayley tree at the percolation threshold. Our work shows how to detect "emergent" low energy degrees of freedom and compute the effective interactions between them by using data from DMRG calculations.

Monte Carlo calculation of dynamical properties of the two-dimensional Hubbard model

NASA Technical Reports Server (NTRS)

White, S. R.; Scalapino, D. J.; Sugar, R. L.; Bickers, N. E.

1989-01-01

A new method is introduced for analytically continuing imaginary-time data from quantum Monte Carlo calculations to the real-frequency axis. The method is based on a least-squares-fitting procedure with constraints of positivity and smoothness on the real-frequency quantities. Results are shown for the single-particle spectral-weight function and density of states for the half-filled, two-dimensional Hubbard model.

Comparing Vibrationally Averaged Nuclear Shielding Constants by Quantum Diffusion Monte Carlo and Second-Order Perturbation Theory.

PubMed

Ng, Yee-Hong; Bettens, Ryan P A

2016-03-03

Using the method of modified Shepard's interpolation to construct potential energy surfaces of the H2O, O3, and HCOOH molecules, we compute vibrationally averaged isotropic nuclear shielding constants ⟨σ⟩ of the three molecules via quantum diffusion Monte Carlo (QDMC). The QDMC results are compared to that of second-order perturbation theory (PT), to see if second-order PT is adequate for obtaining accurate values of nuclear shielding constants of molecules with large amplitude motions. ⟨σ⟩ computed by the two approaches differ for the hydrogens and carbonyl oxygen of HCOOH, suggesting that for certain molecules such as HCOOH where big displacements away from equilibrium happen (internal OH rotation), ⟨σ⟩ of experimental quality may only be obtainable with the use of more sophisticated and accurate methods, such as quantum diffusion Monte Carlo. The approach of modified Shepard's interpolation is also extended to construct shielding constants σ surfaces of the three molecules. By using a σ surface with the equilibrium geometry as a single data point to compute isotropic nuclear shielding constants for each descendant in the QDMC ensemble representing the ground state wave function, we reproduce the results obtained through ab initio computed σ to within statistical noise. Development of such an approach could thereby alleviate the need for any future costly ab initio σ calculations.

Quantum Monte Carlo calculations of weak transitions in A = 6 – 10 nuclei

DOE PAGES

Pastore, S.; Baroni, A.; Carlson, J.; ...

2018-02-26

{\\it Ab initio} calculations of the Gamow-Teller (GT) matrix elements in themore » $$\\beta$$ decays of $^6$He and $$^{10}$$C and electron captures in $^7$Be are carried out using both variational and Green's function Monte Carlo wave functions obtained from the Argonne $$v_{18}$$ two-nucleon and Illinois-7 three-nucleon interactions, and axial many-body currents derived from either meson-exchange phenomenology or chiral effective field theory. The agreement with experimental data is excellent for the electron captures in $^7$Be, while theory overestimates the $^6$He and $$^{10}$$C data by $$\\sim 2\\%$$ and $$\\sim 10\\%$$, respectively. We show that for these systems correlations in the nuclear wave functions are crucial to explain the data, while many-body currents increase by $$\\sim 2$$--$$3\\%$$ the one-body GT contributions. These findings suggest that the longstanding $$g_A$$-problem, {\\it i.e.}, the systematic overprediction ($$\\sim 20 \\%$$ in $$A\\le 18$$ nuclei) of GT matrix elements in shell-model calculations, may be resolved, at least partially, by correlation effects.« less

Lack of a thermodynamic finite-temperature spin-glass phase in the two-dimensional randomly coupled ferromagnet

NASA Astrophysics Data System (ADS)

Zhu, Zheng; Ochoa, Andrew J.; Katzgraber, Helmut G.

2018-05-01

The search for problems where quantum adiabatic optimization might excel over classical optimization techniques has sparked a recent interest in inducing a finite-temperature spin-glass transition in quasiplanar topologies. We have performed large-scale finite-temperature Monte Carlo simulations of a two-dimensional square-lattice bimodal spin glass with next-nearest ferromagnetic interactions claimed to exhibit a finite-temperature spin-glass state for a particular relative strength of the next-nearest to nearest interactions [Phys. Rev. Lett. 76, 4616 (1996), 10.1103/PhysRevLett.76.4616]. Our results show that the system is in a paramagnetic state in the thermodynamic limit, despite zero-temperature simulations [Phys. Rev. B 63, 094423 (2001), 10.1103/PhysRevB.63.094423] suggesting the existence of a finite-temperature spin-glass transition. Therefore, deducing the finite-temperature behavior from zero-temperature simulations can be dangerous when corrections to scaling are large.

``Glue" approximation for the pairing interaction in the Hubbard model with next nearest neighbor hopping

NASA Astrophysics Data System (ADS)

Khatami, Ehsan; Macridin, Alexandru; Jarrell, Mark

2008-03-01

Recently, several authors have employed the ``glue" approximation for the Cuprates in which the full pairing vertex is approximated by the spin susceptibility. We study this approximation using Quantum Monte Carlo Dynamical Cluster Approximation methods on a 2D Hubbard model. By considering a reasonable finite value for the next nearest neighbor hopping, we find that this ``glue" approximation, in the current form, does not capture the correct pairing symmetry. Here, d-wave is not the leading pairing symmetry while it is the dominant symmetry using the ``exact" QMC results. We argue that the sensitivity of this approximation to the band structure changes leads to this inconsistency and that this form of interaction may not be the appropriate description of the pairing mechanism in Cuprates. We suggest improvements to this approximation which help to capture the the essential features of the QMC data.

Phase Diagram of the Bose Hubbard Model with Weak Links

NASA Astrophysics Data System (ADS)

Hettiarachchilage, Kalani; Rousseau, Valy; Tam, Ka-Ming; Moreno, Juana; Jarrell, Mark; Sheehy, Daniel

2012-02-01

We study the ground state phase diagram of strongly interacting ultracold Bose gas in a one-dimensional optical lattice with a tunable weak link, by means of Quantum Monte Carlo simulation. This model contains an on-site repulsive interaction (U) and two different near-neighbor hopping terms, J and t, for the weak link and the remainder of the chain, respectively. We show that by reducing the strength of J, a novel intermediate phase develops which is compressible and non-superfluid. This novel phase is identified as a Normal Bose Liquid (NBL) which does not appear in the phase diagram of the homogeneous bosonic Hubbard model. Further, we find a linear variation of the phase boundary of Normal Bose Liquid (NBL) to SuperFluid (SF) as a function of the strength of the weak link. These results may provide a new path to design advanced atomtronic devices in the future.

Quantum Monte Carlo calculation of neutral-current ν - C 12 inclusive quasielastic scattering

DOE PAGES

Lovato, A.; Gandolfi, S.; Carlson, J.; ...

2018-02-28

Quasielastic neutrino scattering is an important aspect of the experimental program to study fundamental neutrino properties including neutrino masses, mixing angles, the mass hierarchy and CP-violating phase. Proper interpretation of the experiments requires reliable theoretical calculations of neutrino-nucleus scattering. In this paper we present calculations of response functions and cross sections by neutral-current scattering of neutrinos offmore » $$^{12}$$C. These calculations are based on realistic treatments of nuclear interactions and currents, the latter including the axial, vector, and vector-axial interference terms crucial for determining the difference between neutrino and anti-neutrino scattering and the CP-violating phase. Here in this paper, we find that the strength and energy-dependence of two-nucleon processes induced by correlation effects and interaction currents are crucial in providing the most accurate description of neutrino-nucleus scattering in the quasielastic regime.« less

Response Functions for the Two-Dimensional Ultracold Fermi Gas: Dynamical BCS Theory and Beyond

NASA Astrophysics Data System (ADS)

Vitali, Ettore; Shi, Hao; Qin, Mingpu; Zhang, Shiwei

2017-12-01

Response functions are central objects in physics. They provide crucial information about the behavior of physical systems, and they can be directly compared with scattering experiments involving particles such as neutrons or photons. Calculations of such functions starting from the many-body Hamiltonian of a physical system are challenging and extremely valuable. In this paper, we focus on the two-dimensional (2D) ultracold Fermi atomic gas which has been realized experimentally. We present an application of the dynamical BCS theory to obtain response functions for different regimes of interaction strengths in the 2D gas with zero-range attractive interaction. We also discuss auxiliary-field quantum Monte Carlo (AFQMC) methods for the calculation of imaginary time correlations in these dilute Fermi gas systems. Illustrative results are given and comparisons are made between AFQMC and dynamical BCS theory results to assess the accuracy of the latter.

Quantum Monte Carlo calculation of neutral-current ν - C 12 inclusive quasielastic scattering

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lovato, A.; Gandolfi, S.; Carlson, J.

Quasielastic neutrino scattering is an important aspect of the experimental program to study fundamental neutrino properties including neutrino masses, mixing angles, the mass hierarchy and CP-violating phase. Proper interpretation of the experiments requires reliable theoretical calculations of neutrino-nucleus scattering. In this paper we present calculations of response functions and cross sections by neutral-current scattering of neutrinos offmore » $$^{12}$$C. These calculations are based on realistic treatments of nuclear interactions and currents, the latter including the axial, vector, and vector-axial interference terms crucial for determining the difference between neutrino and anti-neutrino scattering and the CP-violating phase. Here in this paper, we find that the strength and energy-dependence of two-nucleon processes induced by correlation effects and interaction currents are crucial in providing the most accurate description of neutrino-nucleus scattering in the quasielastic regime.« less

Thermodynamics of atomic and ionized hydrogen: analytical results versus equation-of-state tables and Monte Carlo data.

PubMed

Alastuey, A; Ballenegger, V

2012-12-01

We compute thermodynamical properties of a low-density hydrogen gas within the physical picture, in which the system is described as a quantum electron-proton plasma interacting via the Coulomb potential. Our calculations are done using the exact scaled low-temperature (SLT) expansion, which provides a rigorous extension of the well-known virial expansion-valid in the fully ionized phase-into the Saha regime where the system is partially or fully recombined into hydrogen atoms. After recalling the SLT expansion of the pressure [A. Alastuey et al., J. Stat. Phys. 130, 1119 (2008)], we obtain the SLT expansions of the chemical potential and of the internal energy, up to order exp(-|E_{H}|/kT) included (E_{H}≃-13.6 eV). Those truncated expansions describe the first five nonideal corrections to the ideal Saha law. They account exactly, up to the considered order, for all effects of interactions and thermal excitations, including the formation of bound states (atom H, ions H^{-} and H_{2}^{+}, molecule H_{2},⋯) and atom-charge and atom-atom interactions. Among the five leading corrections, three are easy to evaluate, while the remaining ones involve well-defined internal partition functions for the molecule H_{2} and ions H^{-} and H_{2}^{+}, for which no closed-form analytical formula exist currently. We provide accurate low-temperature approximations for those partition functions by using known values of rotational and vibrational energies. We compare then the predictions of the SLT expansion, for the pressure and the internal energy, with, on the one hand, the equation-of-state tables obtained within the opacity program at Livermore (OPAL) and, on the other hand, data of path integral quantum Monte Carlo (PIMC) simulations. In general, a good agreement is found. At low densities, the simple analytical SLT formulas reproduce the values of the OPAL tables up to the last digit in a large range of temperatures, while at higher densities (ρ∼10^{-2} g/cm^{3}), some discrepancies among the SLT, OPAL, and PIMC results are observed.

Monte Carlo simulations of quantum dot solar concentrators: ray tracing based on fluorescence mapping

NASA Astrophysics Data System (ADS)

Schuler, A.; Kostro, A.; Huriet, B.; Galande, C.; Scartezzini, J.-L.

2008-08-01

One promising application of semiconductor nanostructures in the field of photovoltaics might be quantum dot solar concentrators. Quantum dot containing nanocomposite thin films are synthesized at EPFL-LESO by a low cost sol-gel process. In order to study the potential of the novel planar photoluminescent concentrators, reliable computer simulations are needed. A computer code for ray tracing simulations of quantum dot solar concentrators has been developed at EPFL-LESO on the basis of Monte Carlo methods that are applied to polarization-dependent reflection/transmission at interfaces, photon absorption by the semiconductor nanocrystals and photoluminescent reemission. The software allows importing measured or theoretical absorption/reemission spectra describing the photoluminescent properties of the quantum dots. Hereby the properties of photoluminescent reemission are described by a set of emission spectra depending on the energy of the incoming photon, allowing to simulate the photoluminescent emission using the inverse function method. By our simulations, the importance of two main factors is revealed, an emission spectrum matched to the spectral efficiency curve of the photovoltaic cell, and a large Stokes shift, which is advantageous for the lateral energy transport. No significant energy losses are implied when the quantum dots are contained within a nanocomposite coating instead of being dispersed in the entire volume of the pane. Together with the knowledge on the optoelectronical properties of suitable photovoltaic cells, the simulations allow to predict the total efficiency of the envisaged concentrating PV systems, and to optimize photoluminescent emission frequencies, optical densities, and pane dimensions.

Computation of Ground-State Properties in Molecular Systems: Back-Propagation with Auxiliary-Field Quantum Monte Carlo.

PubMed

Motta, Mario; Zhang, Shiwei

2017-11-14

We address the computation of ground-state properties of chemical systems and realistic materials within the auxiliary-field quantum Monte Carlo method. The phase constraint to control the Fermion phase problem requires the random walks in Slater determinant space to be open-ended with branching. This in turn makes it necessary to use back-propagation (BP) to compute averages and correlation functions of operators that do not commute with the Hamiltonian. Several BP schemes are investigated, and their optimization with respect to the phaseless constraint is considered. We propose a modified BP method for the computation of observables in electronic systems, discuss its numerical stability and computational complexity, and assess its performance by computing ground-state properties in several molecular systems, including small organic molecules.

Fast and accurate quantum molecular dynamics of dense plasmas across temperature regimes

DOE PAGES

Sjostrom, Travis; Daligault, Jerome

2014-10-10

Here, we develop and implement a new quantum molecular dynamics approximation that allows fast and accurate simulations of dense plasmas from cold to hot conditions. The method is based on a carefully designed orbital-free implementation of density functional theory. The results for hydrogen and aluminum are in very good agreement with Kohn-Sham (orbital-based) density functional theory and path integral Monte Carlo calculations for microscopic features such as the electron density as well as the equation of state. The present approach does not scale with temperature and hence extends to higher temperatures than is accessible in the Kohn-Sham method and lowermore » temperatures than is accessible by path integral Monte Carlo calculations, while being significantly less computationally expensive than either of those two methods.« less

The Momentum Distribution of Liquid ⁴He

DOE PAGES

Prisk, T. R.; Bryan, M. S.; Sokol, P. E.; ...

2017-07-24

We report a high-resolution neutron Compton scattering study of liquid ⁴He under milli-Kelvin temperature control. To interpret the scattering data, we performed Quantum Monte Carlo calculations of the atomic momentum distribution and final state effects for the conditions of temperature and density considered in the experiment. There is excellent agreement between the observed scattering and ab initio calculations of its lineshape at all temperatures. We also used model fit functions to obtain from the scattering data empirical estimates of the average atomic kinetic energy and Bose condensate fraction. These quantities are also in excellent agreement with ab initio calculations. Wemore » conclude that contemporary Quantum Monte Carlo methods can furnish accurate predictions for the properties of Bose liquids, including the condensate fraction, close to the superfluid transition temperature.« less

Breakdown of the Migdal-Eliashberg theory: A determinant quantum Monte Carlo study

DOE PAGES

Esterlis, I.; Nosarzewski, B.; Huang, E. W.; ...

2018-04-02

The superconducting (SC) and charge-density-wave (CDW) susceptibilities of the two-dimensional Holstein model are computed using determinant quantum Monte Carlo, and compared with results computed using the Migdal-Eliashberg (ME) approach. We access temperatures as low as 25 times less than the Fermi energy, E F, which are still above the SC transition. We find that the SC susceptibility at low T agrees quantitatively with the ME theory up to a dimensionless electron-phonon coupling λ 0 ≈ 0.4 but deviates dramatically for larger λ 0. We find that for large λ 0 and small phonon frequency ω 0 << E F CDWmore » ordering is favored and the preferred CDW ordering vector is uncorrelated with any obvious feature of the Fermi surface.« less

Quantum Monte Carlo simulation of the ferroelectric or ferrielectric nanowire with core shell morphology

NASA Astrophysics Data System (ADS)

Feraoun, A.; Zaim, A.; Kerouad, M.

2016-09-01

By using the Quantum Monte Carlo simulation; the electric properties of a nanowire, consisting of a ferroelectric core of spin-1/2 surrounded by a ferroelectric shell of spin-1/2 with ferro- or anti-ferroelectric interfacial coupling have been studied within the framework of the Transverse Ising Model (TIM). We have examined the effects of the shell coupling Js, the interfacial coupling JInt, the transverse field Ω, and the temperature T on the hysteresis behavior and on the electric properties of the system. The remanent polarization and the coercive field as a function of the transverse field and the temperature are examined. A number of characteristic behavior have been found such as the appearance of triple hysteresis loops for appropriate values of the system parameters.

Breakdown of the Migdal-Eliashberg theory: A determinant quantum Monte Carlo study

NASA Astrophysics Data System (ADS)

Esterlis, I.; Nosarzewski, B.; Huang, E. W.; Moritz, B.; Devereaux, T. P.; Scalapino, D. J.; Kivelson, S. A.

2018-04-01

The superconducting (SC) and charge-density-wave (CDW) susceptibilities of the two-dimensional Holstein model are computed using determinant quantum Monte Carlo, and compared with results computed using the Migdal-Eliashberg (ME) approach. We access temperatures as low as 25 times less than the Fermi energy, EF, which are still above the SC transition. We find that the SC susceptibility at low T agrees quantitatively with the ME theory up to a dimensionless electron-phonon coupling λ0≈0.4 but deviates dramatically for larger λ0. We find that for large λ0 and small phonon frequency ω0≪EF CDW ordering is favored and the preferred CDW ordering vector is uncorrelated with any obvious feature of the Fermi surface.

A multi-agent quantum Monte Carlo model for charge transport: Application to organic field-effect transistors

NASA Astrophysics Data System (ADS)

Bauer, Thilo; Jäger, Christof M.; Jordan, Meredith J. T.; Clark, Timothy

2015-07-01

We have developed a multi-agent quantum Monte Carlo model to describe the spatial dynamics of multiple majority charge carriers during conduction of electric current in the channel of organic field-effect transistors. The charge carriers are treated by a neglect of diatomic differential overlap Hamiltonian using a lattice of hydrogen-like basis functions. The local ionization energy and local electron affinity defined previously map the bulk structure of the transistor channel to external potentials for the simulations of electron- and hole-conduction, respectively. The model is designed without a specific charge-transport mechanism like hopping- or band-transport in mind and does not arbitrarily localize charge. An electrode model allows dynamic injection and depletion of charge carriers according to source-drain voltage. The field-effect is modeled by using the source-gate voltage in a Metropolis-like acceptance criterion. Although the current cannot be calculated because the simulations have no time axis, using the number of Monte Carlo moves as pseudo-time gives results that resemble experimental I/V curves.

A multi-agent quantum Monte Carlo model for charge transport: Application to organic field-effect transistors

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bauer, Thilo; Jäger, Christof M.; Jordan, Meredith J. T.

2015-07-28

We have developed a multi-agent quantum Monte Carlo model to describe the spatial dynamics of multiple majority charge carriers during conduction of electric current in the channel of organic field-effect transistors. The charge carriers are treated by a neglect of diatomic differential overlap Hamiltonian using a lattice of hydrogen-like basis functions. The local ionization energy and local electron affinity defined previously map the bulk structure of the transistor channel to external potentials for the simulations of electron- and hole-conduction, respectively. The model is designed without a specific charge-transport mechanism like hopping- or band-transport in mind and does not arbitrarily localizemore » charge. An electrode model allows dynamic injection and depletion of charge carriers according to source-drain voltage. The field-effect is modeled by using the source-gate voltage in a Metropolis-like acceptance criterion. Although the current cannot be calculated because the simulations have no time axis, using the number of Monte Carlo moves as pseudo-time gives results that resemble experimental I/V curves.« less

Phase competition in a one-dimensional three-orbital Hubbard-Holstein model

NASA Astrophysics Data System (ADS)

Li, Shaozhi; Tang, Yanfei; Maier, Thomas A.; Johnston, Steven

2018-05-01

We study the interplay between the electron-phonon (e -ph) and on-site electron-electron (e-e) interactions in a three-orbital Hubbard-Holstein model on an extended one-dimensional lattice using determinant quantum Monte Carlo. For weak e-e and e -ph interactions, we observe a competition between an orbital-selective Mott phase (OSMP) and a (multicomponent) charge-density-wave (CDW) insulating phase, with an intermediate metallic phase located between them. For large e-e and e -ph couplings, the OSMP and CDW phases persist, while the metallic phase develops short-range orbital correlations and becomes insulating when both the e-e and e -ph interactions are large but comparable. Many of our conclusions are in line with those drawn from a prior dynamical mean-field theory study of the two-orbital Hubbard-Holstein model [Phys. Rev. B 95, 121112(R) (2017), 10.1103/PhysRevB.95.121112] in infinite dimension, suggesting that the competition between the e -ph and e-e interactions in multiorbital Hubbard-Holstein models leads to rich physics, regardless of the dimension of the system.

Effective optimization using sample persistence: A case study on quantum annealers and various Monte Carlo optimization methods

NASA Astrophysics Data System (ADS)

Karimi, Hamed; Rosenberg, Gili; Katzgraber, Helmut G.

2017-10-01

We present and apply a general-purpose, multistart algorithm for improving the performance of low-energy samplers used for solving optimization problems. The algorithm iteratively fixes the value of a large portion of the variables to values that have a high probability of being optimal. The resulting problems are smaller and less connected, and samplers tend to give better low-energy samples for these problems. The algorithm is trivially parallelizable since each start in the multistart algorithm is independent, and could be applied to any heuristic solver that can be run multiple times to give a sample. We present results for several classes of hard problems solved using simulated annealing, path-integral quantum Monte Carlo, parallel tempering with isoenergetic cluster moves, and a quantum annealer, and show that the success metrics and the scaling are improved substantially. When combined with this algorithm, the quantum annealer's scaling was substantially improved for native Chimera graph problems. In addition, with this algorithm the scaling of the time to solution of the quantum annealer is comparable to the Hamze-de Freitas-Selby algorithm on the weak-strong cluster problems introduced by Boixo et al. Parallel tempering with isoenergetic cluster moves was able to consistently solve three-dimensional spin glass problems with 8000 variables when combined with our method, whereas without our method it could not solve any.

Event-chain Monte Carlo algorithms for three- and many-particle interactions

NASA Astrophysics Data System (ADS)

Harland, J.; Michel, M.; Kampmann, T. A.; Kierfeld, J.

2017-02-01

We generalize the rejection-free event-chain Monte Carlo algorithm from many-particle systems with pairwise interactions to systems with arbitrary three- or many-particle interactions. We introduce generalized lifting probabilities between particles and obtain a general set of equations for lifting probabilities, the solution of which guarantees maximal global balance. We validate the resulting three-particle event-chain Monte Carlo algorithms on three different systems by comparison with conventional local Monte Carlo simulations: i) a test system of three particles with a three-particle interaction that depends on the enclosed triangle area; ii) a hard-needle system in two dimensions, where needle interactions constitute three-particle interactions of the needle end points; iii) a semiflexible polymer chain with a bending energy, which constitutes a three-particle interaction of neighboring chain beads. The examples demonstrate that the generalization to many-particle interactions broadens the applicability of event-chain algorithms considerably.

Deep Neural Network Detects Quantum Phase Transition

NASA Astrophysics Data System (ADS)

Arai, Shunta; Ohzeki, Masayuki; Tanaka, Kazuyuki

2018-03-01

We detect the quantum phase transition of a quantum many-body system by mapping the observed results of the quantum state onto a neural network. In the present study, we utilized the simplest case of a quantum many-body system, namely a one-dimensional chain of Ising spins with the transverse Ising model. We prepared several spin configurations, which were obtained using repeated observations of the model for a particular strength of the transverse field, as input data for the neural network. Although the proposed method can be employed using experimental observations of quantum many-body systems, we tested our technique with spin configurations generated by a quantum Monte Carlo simulation without initial relaxation. The neural network successfully identified the strength of transverse field only from the spin configurations, leading to consistent estimations of the critical point of our model Γc = J.

A strategy for quantum algorithm design assisted by machine learning

NASA Astrophysics Data System (ADS)

Bang, Jeongho; Ryu, Junghee; Yoo, Seokwon; Pawłowski, Marcin; Lee, Jinhyoung

2014-07-01

We propose a method for quantum algorithm design assisted by machine learning. The method uses a quantum-classical hybrid simulator, where a ‘quantum student’ is being taught by a ‘classical teacher’. In other words, in our method, the learning system is supposed to evolve into a quantum algorithm for a given problem, assisted by a classical main-feedback system. Our method is applicable for designing quantum oracle-based algorithms. We chose, as a case study, an oracle decision problem, called a Deutsch-Jozsa problem. We showed by using Monte Carlo simulations that our simulator can faithfully learn a quantum algorithm for solving the problem for a given oracle. Remarkably, the learning time is proportional to the square root of the total number of parameters, rather than showing the exponential dependence found in the classical machine learning-based method.

Superconductivity and non-Fermi liquid behavior near a nematic quantum critical point.

PubMed

Lederer, Samuel; Schattner, Yoni; Berg, Erez; Kivelson, Steven A

2017-05-09

Using determinantal quantum Monte Carlo, we compute the properties of a lattice model with spin [Formula: see text] itinerant electrons tuned through a quantum phase transition to an Ising nematic phase. The nematic fluctuations induce superconductivity with a broad dome in the superconducting [Formula: see text] enclosing the nematic quantum critical point. For temperatures above [Formula: see text], we see strikingly non-Fermi liquid behavior, including a "nodal-antinodal dichotomy" reminiscent of that seen in several transition metal oxides. In addition, the critical fluctuations have a strong effect on the low-frequency optical conductivity, resulting in behavior consistent with "bad metal" phenomenology.

Error threshold for color codes and random three-body Ising models.

PubMed

Katzgraber, Helmut G; Bombin, H; Martin-Delgado, M A

2009-08-28

We study the error threshold of color codes, a class of topological quantum codes that allow a direct implementation of quantum Clifford gates suitable for entanglement distillation, teleportation, and fault-tolerant quantum computation. We map the error-correction process onto a statistical mechanical random three-body Ising model and study its phase diagram via Monte Carlo simulations. The obtained error threshold of p(c) = 0.109(2) is very close to that of Kitaev's toric code, showing that enhanced computational capabilities do not necessarily imply lower resistance to noise.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kolmann, Stephen J.; D'Arcy, Jordan H.; Jordan, Meredith J. T., E-mail: m.jordan@chem.usyd.edu.au

Quantum and anharmonic effects are investigated in H{sub 2}-Li{sup +}-benzene, a model for hydrogen adsorption in metal-organic frameworks and carbon-based materials. Three- and 8-dimensional quantum diffusion Monte Carlo (QDMC) and rigid-body diffusion Monte Carlo (RBDMC) simulations are performed on potential energy surfaces interpolated from electronic structure calculations at the M05-2X/6-31+G(d,p) and M05-2X/6-311+G(2df,p) levels of theory using a three-dimensional spline or a modified Shepard interpolation. These calculations investigate the intermolecular interactions in this system, with three- and 8-dimensional 0 K H{sub 2} binding enthalpy estimates, ΔH{sub bind} (0 K), being 16.5 kJ mol{sup −1} and 12.4 kJ mol{sup −1}, respectively: 0.1 and 0.6more » kJ mol{sup −1} higher than harmonic values. Zero-point energy effects are 35% of the value of ΔH{sub bind} (0 K) at M05-2X/6-311+G(2df,p) and cannot be neglected; uncorrected electronic binding energies overestimate ΔH{sub bind} (0 K) by at least 6 kJ mol{sup −1}. Harmonic intermolecular binding enthalpies can be corrected by treating the H{sub 2} “helicopter” and “ferris wheel” rotations as free and hindered rotations, respectively. These simple corrections yield results within 2% of the 8-dimensional anharmonic calculations. Nuclear ground state probability density histograms obtained from the QDMC and RBDMC simulations indicate the H{sub 2} molecule is delocalized above the Li{sup +}-benzene system at 0 K.« less

Shear modulus of neutron star crust

NASA Astrophysics Data System (ADS)

Baiko, D. A.

2011-09-01

The shear modulus of solid neutron star crust is calculated by the thermodynamic perturbation theory, taking into account ion motion. At a given density, the crust is modelled as a body-centred cubic Coulomb crystal of fully ionized atomic nuclei of one type with a uniform charge-compensating electron background. Classic and quantum regimes of ion motion are considered. The calculations in the classic temperature range agree well with previous Monte Carlo simulations. At these temperatures, the shear modulus is given by the sum of a positive contribution due to the static lattice and a negative ∝ T contribution due to the ion motion. The quantum calculations are performed for the first time. The main result is that at low temperatures the contribution to the shear modulus due to the ion motion saturates at a constant value, associated with zero-point ion vibrations. Such behaviour is qualitatively similar to the zero-point ion motion contribution to the crystal energy. The quantum effects may be important for lighter elements at higher densities, where the ion plasma temperature is not entirely negligible compared to the typical Coulomb ion interaction energy. The results of numerical calculations are approximated by convenient fitting formulae. They should be used for precise neutron star oscillation modelling, a rapidly developing branch of stellar seismology.

Internal proton transfer and H2 rotations in the H5(+) cluster: a marked influence on its thermal equilibrium state.

PubMed

de Tudela, Ricardo Pérez; Barragán, Patricia; Prosmiti, Rita; Villarreal, Pablo; Delgado-Barrio, Gerardo

2011-03-31

Classical and path integral Monte Carlo (CMC, PIMC) "on the fly" calculations are carried out to investigate anharmonic quantum effects on the thermal equilibrium structure of the H5(+) cluster. The idea to follow in our computations is based on using a combination of the above-mentioned nuclear classical and quantum statistical methods, and first-principles density functional (DFT) electronic structure calculations. The interaction energies are computed within the DFT framework using the B3(H) hybrid functional, specially designed for hydrogen-only systems. The global minimum of the potential is predicted to be a nonplanar configuration of C(2v) symmetry, while the next three low-lying stationary points on the surface correspond to extremely low-energy barriers for the internal proton transfer and to the rotation of the H2 molecules, around the C2 axis of H5(+), connecting the symmetric C(2v) minima in the planar and nonplanar orientations. On the basis of full-dimensional converged PIMC calculations, results on the quantum vibrational zero-point energy (ZPE) and state of H5(+) are reported at a low temperature of 10 K, and the influence of the above-mentioned topological features of the surface on its probability distributions is clearly demonstrated.

Path integral Monte Carlo and the electron gas

NASA Astrophysics Data System (ADS)

Brown, Ethan W.

Path integral Monte Carlo is a proven method for accurately simulating quantum mechanical systems at finite-temperature. By stochastically sampling Feynman's path integral representation of the quantum many-body density matrix, path integral Monte Carlo includes non-perturbative effects like thermal fluctuations and particle correlations in a natural way. Over the past 30 years, path integral Monte Carlo has been successfully employed to study the low density electron gas, high-pressure hydrogen, and superfluid helium. For systems where the role of Fermi statistics is important, however, traditional path integral Monte Carlo simulations have an exponentially decreasing efficiency with decreased temperature and increased system size. In this thesis, we work towards improving this efficiency, both through approximate and exact methods, as specifically applied to the homogeneous electron gas. We begin with a brief overview of the current state of atomic simulations at finite-temperature before we delve into a pedagogical review of the path integral Monte Carlo method. We then spend some time discussing the one major issue preventing exact simulation of Fermi systems, the sign problem. Afterwards, we introduce a way to circumvent the sign problem in PIMC simulations through a fixed-node constraint. We then apply this method to the homogeneous electron gas at a large swatch of densities and temperatures in order to map out the warm-dense matter regime. The electron gas can be a representative model for a host of real systems, from simple medals to stellar interiors. However, its most common use is as input into density functional theory. To this end, we aim to build an accurate representation of the electron gas from the ground state to the classical limit and examine its use in finite-temperature density functional formulations. The latter half of this thesis focuses on possible routes beyond the fixed-node approximation. As a first step, we utilize the variational principle inherent in the path integral Monte Carlo method to optimize the nodal surface. By using a ansatz resembling a free particle density matrix, we make a unique connection between a nodal effective mass and the traditional effective mass of many-body quantum theory. We then propose and test several alternate nodal ansatzes and apply them to single atomic systems. Finally, we propose a method to tackle the sign problem head on, by leveraging the relatively simple structure of permutation space. Using this method, we find we can perform exact simulations this of the electron gas and 3He that were previously impossible.

Self-Learning Monte Carlo Method

NASA Astrophysics Data System (ADS)

Liu, Junwei; Qi, Yang; Meng, Zi Yang; Fu, Liang

Monte Carlo simulation is an unbiased numerical tool for studying classical and quantum many-body systems. One of its bottlenecks is the lack of general and efficient update algorithm for large size systems close to phase transition or with strong frustrations, for which local updates perform badly. In this work, we propose a new general-purpose Monte Carlo method, dubbed self-learning Monte Carlo (SLMC), in which an efficient update algorithm is first learned from the training data generated in trial simulations and then used to speed up the actual simulation. We demonstrate the efficiency of SLMC in a spin model at the phase transition point, achieving a 10-20 times speedup. This work is supported by the DOE Office of Basic Energy Sciences, Division of Materials Sciences and Engineering under Award DE-SC0010526.

Technical Note: Detective quantum efficiency simulation of a-Se imaging detectors using ARTEMIS.

PubMed

Fang, Yuan; Ito, Takaaki; Nariyuki, Fumito; Kuwabara, Takao; Badano, Aldo; Karim, Karim S

2017-08-01

This work studies the detective quantum efficiency (DQE) of a-Se-based solid state x-ray detectors for medical imaging applications using ARTEMIS, a Monte Carlo simulation tool for modeling x-ray photon, electron and charged carrier transport in semiconductors with the presence of applied electric field. ARTEMIS is used to model the signal formation process in a-Se. The simulation model includes x-ray photon and high-energy electron interactions, and detailed electron-hole pair transport with applied detector bias taking into account drift, diffusion, Coulomb interactions, recombination and trapping. For experimental validation, the DQE performance of prototype a-Se detectors is measured following IEC Testing Standard 62220-1-3. Comparison of simulated and experimental DQE results show reasonable agreement for RQA beam qualities. Experimental validation demonstrated within 5% percentage difference between simulation and experimental DQE results for spatial frequency above 0.25 cycles/mm using uniform applied electric field for RQA beam qualities (RQA5, RQA7 and RQA9). Results include two different prototype detectors with thicknesses of 240 μm and 1 mm. ARTEMIS can be used to model the DQE of a-Se detectors as a function of x-ray energy, detector thickness, and spatial frequency. The ARTEMIS model can be used to improve understanding of the physics of x-ray interactions in a-Se and in optimization studies for the development of novel medical imaging applications. © 2017 American Association of Physicists in Medicine.

QMC Goes BOINC: Using Public Resource Computing to Perform Quantum Monte Carlo Calculations

NASA Astrophysics Data System (ADS)

Rainey, Cameron; Engelhardt, Larry; Schröder, Christian; Hilbig, Thomas

2008-10-01

Theoretical modeling of magnetic molecules traditionally involves the diagonalization of quantum Hamiltonian matrices. However, as the complexity of these molecules increases, the matrices become so large that this process becomes unusable. An additional challenge to this modeling is that many repetitive calculations must be performed, further increasing the need for computing power. Both of these obstacles can be overcome by using a quantum Monte Carlo (QMC) method and a distributed computing project. We have recently implemented a QMC method within the Spinhenge@home project, which is a Public Resource Computing (PRC) project where private citizens allow part-time usage of their PCs for scientific computing. The use of PRC for scientific computing will be described in detail, as well as how you can contribute to the project. See, e.g., L. Engelhardt, et. al., Angew. Chem. Int. Ed. 47, 924 (2008). C. Schröoder, in Distributed & Grid Computing - Science Made Transparent for Everyone. Principles, Applications and Supporting Communities. (Weber, M.H.W., ed., 2008). Project URL: http://spin.fh-bielefeld.de

Influence of single particle orbital sets and configuration selection on multideterminant wavefunctions in quantum Monte Carlo

DOE Office of Scientific and Technical Information (OSTI.GOV)

Clay, Raymond C.; Lawrence Livermore National Laboratory, 7000 East Avenue, Livermore, California 94550; Morales, Miguel A., E-mail: moralessilva2@llnl.gov

2015-06-21

Multideterminant wavefunctions, while having a long history in quantum chemistry, are increasingly being used in highly accurate quantum Monte Carlo calculations. Since the accuracy of QMC is ultimately limited by the quality of the trial wavefunction, multi-Slater determinants wavefunctions offer an attractive alternative to Slater-Jastrow and more sophisticated wavefunction ansatz for several reasons. They can be efficiently calculated, straightforwardly optimized, and systematically improved by increasing the number of included determinants. In spite of their potential, however, the convergence properties of multi-Slater determinant wavefunctions with respect to orbital set choice and excited determinant selection are poorly understood, which hinders the applicationmore » of these wavefunctions to large systems and solids. In this paper, by performing QMC calculations on the equilibrium and stretched carbon dimer, we find that convergence of the recovered correlation energy with respect to number of determinants can depend quite strongly on basis set and determinant selection methods, especially where there is strong correlation. We demonstrate that properly chosen orbital sets and determinant selection techniques from quantum chemistry methods can dramatically reduce the required number of determinants (and thus the computational cost) to reach a given accuracy, which we argue shows clear need for an automatic QMC-only method for selecting determinants and generating optimal orbital sets.« less

Markov chain Monte Carlo estimation of quantum states

NASA Astrophysics Data System (ADS)

Diguglielmo, James; Messenger, Chris; Fiurášek, Jaromír; Hage, Boris; Samblowski, Aiko; Schmidt, Tabea; Schnabel, Roman

2009-03-01

We apply a Bayesian data analysis scheme known as the Markov chain Monte Carlo to the tomographic reconstruction of quantum states. This method yields a vector, known as the Markov chain, which contains the full statistical information concerning all reconstruction parameters including their statistical correlations with no a priori assumptions as to the form of the distribution from which it has been obtained. From this vector we can derive, e.g., the marginal distributions and uncertainties of all model parameters, and also of other quantities such as the purity of the reconstructed state. We demonstrate the utility of this scheme by reconstructing the Wigner function of phase-diffused squeezed states. These states possess non-Gaussian statistics and therefore represent a nontrivial case of tomographic reconstruction. We compare our results to those obtained through pure maximum-likelihood and Fisher information approaches.

Finding Effective Models in Transition Metals using Quantum Monte Carlo

NASA Astrophysics Data System (ADS)

Williams, Kiel; Wagner, Lucas K.

There is a gap between high-accuracy ab-initio calculations, like those produced from Quantum Monte Carlo (QMC), and effective lattice models such as the Hubbard model. We have developed a method that combines data produced from QMC with fitting techniques taken from data science, allowing us to determine which degrees of freedom are required to connect ab-initio and model calculations. We test this approach for transition metal atoms, where spectroscopic reference data exists. We report on the accuracy of several derived effective models that include different degrees of freedom, and comment on the quality of the parameter values we obtain from our fitting procedure. We gratefully acknowledge funding from the National Science Foundation Graduate Research Fellowship Program under Grant Number DGE-1144245 (K.T.W.) and from SciDAC Grant DE-FG02-12ER46875 (L.K.W.).

An auxiliary-field quantum Monte Carlo study of the chromium dimer

DOE Office of Scientific and Technical Information (OSTI.GOV)

Purwanto, Wirawan, E-mail: wirawan0@gmail.com; Zhang, Shiwei; Krakauer, Henry

2015-02-14

The chromium dimer (Cr{sub 2}) presents an outstanding challenge for many-body electronic structure methods. Its complicated nature of binding, with a formal sextuple bond and an unusual potential energy curve (PEC), is emblematic of the competing tendencies and delicate balance found in many strongly correlated materials. We present an accurate calculation of the PEC and ground state properties of Cr{sub 2}, using the auxiliary-field quantum Monte Carlo (AFQMC) method. Unconstrained, exact AFQMC calculations are first carried out for a medium-sized but realistic basis set. Elimination of the remaining finite-basis errors and extrapolation to the complete basis set limit are thenmore » achieved with a combination of phaseless and exact AFQMC calculations. Final results for the PEC and spectroscopic constants are in excellent agreement with experiment.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Azadi, Sam, E-mail: s.azadi@ucl.ac.uk; Cohen, R. E.; Department of Earth- and Environmental Sciences, Ludwig Maximilians Universität, Munich 80333

We studied the low-pressure (0–10 GPa) phase diagram of crystalline benzene using quantum Monte Carlo and density functional theory (DFT) methods. We performed diffusion quantum Monte Carlo (DMC) calculations to obtain accurate static phase diagrams as benchmarks for modern van der Waals density functionals. Using density functional perturbation theory, we computed the phonon contributions to the free energies. Our DFT enthalpy-pressure phase diagrams indicate that the Pbca and P2{sub 1}/c structures are the most stable phases within the studied pressure range. The DMC Gibbs free-energy calculations predict that the room temperature Pbca to P2{sub 1}/c phase transition occurs at 2.1(1)more » GPa. This prediction is consistent with available experimental results at room temperature. Our DMC calculations give 50.6 ± 0.5 kJ/mol for crystalline benzene lattice energy.« less

A Pearson Effective Potential for Monte Carlo Simulation of Quantum Confinement Effects in nMOSFETs

NASA Astrophysics Data System (ADS)

Jaud, Marie-Anne; Barraud, Sylvain; Saint-Martin, Jérôme; Bournel, Arnaud; Dollfus, Philippe; Jaouen, Hervé

2008-12-01

A Pearson Effective Potential model for including quantization effects in the simulation of nanoscale nMOSFETs has been developed. This model, based on a realistic description of the function representing the non zero-size of the electron wave packet, has been used in a Monte-Carlo simulator for bulk, single gate SOI and double-gate SOI devices. In the case of SOI capacitors, the electron density has been computed for a large range of effective field (between 0.1 MV/cm and 1 MV/cm) and for various silicon film thicknesses (between 5 nm and 20 nm). A good agreement with the Schroedinger-Poisson results is obtained both on the total inversion charge and on the electron density profiles. The ability of an Effective Potential approach to accurately reproduce electrostatic quantum confinement effects is clearly demonstrated.

Optical Gaps in Pristine and Heavily Doped Silicon Nanocrystals: DFT versus Quantum Monte Carlo Benchmarks.

PubMed

Derian, R; Tokár, K; Somogyi, B; Gali, Á; Štich, I

2017-12-12

We present a time-dependent density functional theory (TDDFT) study of the optical gaps of light-emitting nanomaterials, namely, pristine and heavily B- and P-codoped silicon crystalline nanoparticles. Twenty DFT exchange-correlation functionals sampled from the best currently available inventory such as hybrids and range-separated hybrids are benchmarked against ultra-accurate quantum Monte Carlo results on small model Si nanocrystals. Overall, the range-separated hybrids are found to perform best. The quality of the DFT gaps is correlated with the deviation from Koopmans' theorem as a possible quality guide. In addition to providing a generic test of the ability of TDDFT to describe optical properties of silicon crystalline nanoparticles, the results also open up a route to benchmark-quality DFT studies of nanoparticle sizes approaching those studied experimentally.

Quantum and classical ripples in graphene

NASA Astrophysics Data System (ADS)

Hašík, Juraj; Tosatti, Erio; MartoÅák, Roman

2018-04-01

Thermal ripples of graphene are well understood at room temperature, but their quantum counterparts at low temperatures are in need of a realistic quantitative description. Here we present atomistic path-integral Monte Carlo simulations of freestanding graphene, which show upon cooling a striking classical-quantum evolution of height and angular fluctuations. The crossover takes place at ever-decreasing temperatures for ever-increasing wavelengths so that a completely quantum regime is never attained. Zero-temperature quantum graphene is flatter and smoother than classical graphene at large scales yet rougher at short scales. The angular fluctuation distribution of the normals can be quantitatively described by coexistence of two Gaussians, one classical strongly T -dependent and one quantum about 2° wide, of zero-point character. The quantum evolution of ripple-induced height and angular spread should be observable in electron diffraction in graphene and other two-dimensional materials, such as MoS2, bilayer graphene, boron nitride, etc.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Filinov, A.V.; Golubnychiy, V.O.; Bonitz, M.

Extending our previous work [A.V. Filinov et al., J. Phys. A 36, 5957 (2003)], we present a detailed discussion of accuracy and practical applications of finite-temperature pseudopotentials for two-component Coulomb systems. Different pseudopotentials are discussed: (i) the diagonal Kelbg potential, (ii) the off-diagonal Kelbg potential, (iii) the improved diagonal Kelbg potential, (iv) an effective potential obtained with the Feynman-Kleinert variational principle, and (v) the 'exact' quantum pair potential derived from the two-particle density matrix. For the improved diagonal Kelbg potential, a simple temperature-dependent fit is derived which accurately reproduces the 'exact' pair potential in the whole temperature range. The derivedmore » pseudopotentials are then used in path integral Monte Carlo and molecular-dynamics (MD) simulations to obtain thermodynamical properties of strongly coupled hydrogen. It is demonstrated that classical MD simulations with spin-dependent interaction potentials for the electrons allow for an accurate description of the internal energy of hydrogen in the difficult regime of partial ionization down to the temperatures of about 60 000 K. Finally, we point out an interesting relationship between the quantum potentials and the effective potentials used in density-functional theory.« less

A quantum–quantum Metropolis algorithm

PubMed Central

Yung, Man-Hong; Aspuru-Guzik, Alán

2012-01-01

The classical Metropolis sampling method is a cornerstone of many statistical modeling applications that range from physics, chemistry, and biology to economics. This method is particularly suitable for sampling the thermal distributions of classical systems. The challenge of extending this method to the simulation of arbitrary quantum systems is that, in general, eigenstates of quantum Hamiltonians cannot be obtained efficiently with a classical computer. However, this challenge can be overcome by quantum computers. Here, we present a quantum algorithm which fully generalizes the classical Metropolis algorithm to the quantum domain. The meaning of quantum generalization is twofold: The proposed algorithm is not only applicable to both classical and quantum systems, but also offers a quantum speedup relative to the classical counterpart. Furthermore, unlike the classical method of quantum Monte Carlo, this quantum algorithm does not suffer from the negative-sign problem associated with fermionic systems. Applications of this algorithm include the study of low-temperature properties of quantum systems, such as the Hubbard model, and preparing the thermal states of sizable molecules to simulate, for example, chemical reactions at an arbitrary temperature. PMID:22215584

Photodetectors for scintillator proportionality measurement

NASA Astrophysics Data System (ADS)

Moses, William W.; Choong, Woon-Seng; Hull, Giulia; Payne, Steve; Cherepy, Nerine; Valentine, John D.

2009-10-01

We evaluate photodetectors for use in a Compton Coincidence apparatus designed for measuring scintillator proportionality. There are many requirements placed on the photodetector in these systems, including active area, linearity, and the ability to accurately measure low light levels (which implies high quantum efficiency and high signal-to-noise ratio). Through a combination of measurement and Monte Carlo simulation, we evaluate a number of potential photodetectors, especially photomultiplier tubes and hybrid photodetectors. Of these, we find that the most promising devices available are photomultiplier tubes with high (˜50%) quantum efficiency, although hybrid photodetectors with high quantum efficiency would be preferable.

Stochastic solution to quantum dynamics

NASA Technical Reports Server (NTRS)

John, Sarah; Wilson, John W.

1994-01-01

The quantum Liouville equation in the Wigner representation is solved numerically by using Monte Carlo methods. For incremental time steps, the propagation is implemented as a classical evolution in phase space modified by a quantum correction. The correction, which is a momentum jump function, is simulated in the quasi-classical approximation via a stochastic process. The technique, which is developed and validated in two- and three- dimensional momentum space, extends an earlier one-dimensional work. Also, by developing a new algorithm, the application to bound state motion in an anharmonic quartic potential shows better agreement with exact solutions in two-dimensional phase space.

Nexus: A modular workflow management system for quantum simulation codes

NASA Astrophysics Data System (ADS)

Krogel, Jaron T.

2016-01-01

The management of simulation workflows represents a significant task for the individual computational researcher. Automation of the required tasks involved in simulation work can decrease the overall time to solution and reduce sources of human error. A new simulation workflow management system, Nexus, is presented to address these issues. Nexus is capable of automated job management on workstations and resources at several major supercomputing centers. Its modular design allows many quantum simulation codes to be supported within the same framework. Current support includes quantum Monte Carlo calculations with QMCPACK, density functional theory calculations with Quantum Espresso or VASP, and quantum chemical calculations with GAMESS. Users can compose workflows through a transparent, text-based interface, resembling the input file of a typical simulation code. A usage example is provided to illustrate the process.

Quantum phase transitions in a two-dimensional quantum XYX model: ground-state fidelity and entanglement.

PubMed

Li, Bo; Li, Sheng-Hao; Zhou, Huan-Qiang

2009-06-01

A systematic analysis is performed for quantum phase transitions in a two-dimensional anisotropic spin-1/2 antiferromagnetic XYX model in an external magnetic field. With the help of an innovative tensor network algorithm, we compute the fidelity per lattice site to demonstrate that the field-induced quantum phase transition is unambiguously characterized by a pinch point on the fidelity surface, marking a continuous phase transition. We also compute an entanglement estimator, defined as a ratio between the one-tangle and the sum of squared concurrences, to identify both the factorizing field and the critical point, resulting in a quantitative agreement with quantum Monte Carlo simulation. In addition, the local order parameter is "derived" from the tensor network representation of the system's ground-state wave functions.

Quantum Monte Carlo for atoms and molecules

DOE Office of Scientific and Technical Information (OSTI.GOV)

Barnett, R.N.

1989-11-01

The diffusion quantum Monte Carlo with fixed nodes (QMC) approach has been employed in studying energy-eigenstates for 1--4 electron systems. Previous work employing the diffusion QMC technique yielded energies of high quality for H{sub 2}, LiH, Li{sub 2}, and H{sub 2}O. Here, the range of calculations with this new approach has been extended to include additional first-row atoms and molecules. In addition, improvements in the previously computed fixed-node energies of LiH, Li{sub 2}, and H{sub 2}O have been obtained using more accurate trial functions. All computations were performed within, but are not limited to, the Born-Oppenheimer approximation. In our computations,more » the effects of variation of Monte Carlo parameters on the QMC solution of the Schroedinger equation were studied extensively. These parameters include the time step, renormalization time and nodal structure. These studies have been very useful in determining which choices of such parameters will yield accurate QMC energies most efficiently. Generally, very accurate energies (90--100% of the correlation energy is obtained) have been computed with single-determinant trail functions multiplied by simple correlation functions. Improvements in accuracy should be readily obtained using more complex trial functions.« less

Dynamic load balancing for petascale quantum Monte Carlo applications: The Alias method

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sudheer, C. D.; Krishnan, S.; Srinivasan, A.

Diffusion Monte Carlo is the most accurate widely used Quantum Monte Carlo method for the electronic structure of materials, but it requires frequent load balancing or population redistribution steps to maintain efficiency and avoid accumulation of systematic errors on parallel machines. The load balancing step can be a significant factor affecting performance, and will become more important as the number of processing elements increases. We propose a new dynamic load balancing algorithm, the Alias Method, and evaluate it theoretically and empirically. An important feature of the new algorithm is that the load can be perfectly balanced with each process receivingmore » at most one message. It is also optimal in the maximum size of messages received by any process. We also optimize its implementation to reduce network contention, a process facilitated by the low messaging requirement of the algorithm. Empirical results on the petaflop Cray XT Jaguar supercomputer at ORNL showing up to 30% improvement in performance on 120,000 cores. The load balancing algorithm may be straightforwardly implemented in existing codes. The algorithm may also be employed by any method with many near identical computational tasks that requires load balancing.« less

C++QEDv2: The multi-array concept and compile-time algorithms in the definition of composite quantum systems

NASA Astrophysics Data System (ADS)

Vukics, András

2012-06-01

C++QED is a versatile framework for simulating open quantum dynamics. It allows to build arbitrarily complex quantum systems from elementary free subsystems and interactions, and simulate their time evolution with the available time-evolution drivers. Through this framework, we introduce a design which should be generic for high-level representations of composite quantum systems. It relies heavily on the object-oriented and generic programming paradigms on one hand, and on the other hand, compile-time algorithms, in particular C++ template-metaprogramming techniques. The core of the design is the data structure which represents the state vectors of composite quantum systems. This data structure models the multi-array concept. The use of template metaprogramming is not only crucial to the design, but with its use all computations pertaining to the layout of the simulated system can be shifted to compile time, hence cutting on runtime. Program summaryProgram title: C++QED Catalogue identifier: AELU_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AELU_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions:http://cpc.cs.qub.ac.uk/licence/aelu_v1_0.html. The C++QED package contains other software packages, Blitz, Boost and FLENS, all of which may be distributed freely but have individual license requirements. Please see individual packages for license conditions. No. of lines in distributed program, including test data, etc.: 597 974 No. of bytes in distributed program, including test data, etc.: 4 874 839 Distribution format: tar.gz Programming language: C++ Computer: i386-i686, x86_64 Operating system: In principle cross-platform, as yet tested only on UNIX-like systems (including Mac OS X). RAM: The framework itself takes about 60 MB, which is fully shared. The additional memory taken by the program which defines the actual physical system (script) is typically less than 1 MB. The memory storing the actual data scales with the system dimension for state-vector manipulations, and the square of the dimension for density-operator manipulations. This might easily be GBs, and often the memory of the machine limits the size of the simulated system. Classification: 4.3, 4.13, 6.2, 20 External routines: Boost C++ libraries (http://www.boost.org/), GNU Scientific Library (http://www.gnu.org/software/gsl/), Blitz++ (http://www.oonumerics.org/blitz/), Linear Algebra Package - Flexible Library for Efficient Numerical Solutions (http://flens.sourceforge.net/). Nature of problem: Definition of (open) composite quantum systems out of elementary building blocks [1]. Manipulation of such systems, with emphasis on dynamical simulations such as Master-equation evolution [2] and Monte Carlo wave-function simulation [3]. Solution method: Master equation, Monte Carlo wave-function method. Restrictions: Total dimensionality of the system. Master equation - few thousands. Monte Carlo wave-function trajectory - several millions. Unusual features: Because of the heavy use of compile-time algorithms, compilation of programs written in the framework may take a long time and much memory (up to several GBs). Additional comments: The framework is not a program, but provides and implements an application-programming interface for developing simulations in the indicated problem domain. Supplementary information: http://cppqed.sourceforge.net/. Running time: Depending on the magnitude of the problem, can vary from a few seconds to weeks.

TASEP of interacting particles of arbitrary size

NASA Astrophysics Data System (ADS)

Narasimhan, S. L.; Baumgaertner, A.

2017-10-01

A mean-field description of the stationary state behaviour of interacting k-mers performing totally asymmetric exclusion processes (TASEP) on an open lattice segment is presented employing the discrete Takahashi formalism. It is shown how the maximal current and the phase diagram, including triple-points, depend on the strength of repulsive and attractive interactions. We compare the mean-field results with Monte Carlo simulation of three types interacting k-mers: monomers, dimers and trimers. (a) We find that the Takahashi estimates of the maximal current agree quantitatively with those of the Monte Carlo simulation in the absence of interaction as well as in both the the attractive and the strongly repulsive regimes. However, theory and Monte Carlo results disagree in the range of weak repulsion, where the Takahashi estimates of the maximal current show a monotonic behaviour, whereas the Monte Carlo data show a peaking behaviour. It is argued that the peaking of the maximal current is due to a correlated motion of the particles. In the limit of very strong repulsion the theory predicts a universal behavior: th maximal currents of k-mers correspond to that of non-interacting (k+1) -mers; (b) Monte Carlo estimates of the triple-points for monomers, dimers and trimers show an interesting general behaviour : (i) the phase boundaries α * and β* for entry and exit current, respectively, as function of interaction strengths show maxima for α* whereas β * exhibit minima at the same strength; (ii) in the attractive regime, however, the trend is reversed (β * > α * ). The Takahashi estimates of the triple-point for monomers show a similar trend as the Monte Carlo data except for the peaking of α * ; for dimers and trimers, however, the Takahashi estimates show an opposite trend as compared to the Monte Carlo data.

Forward and small-x QCD physics results from CMS experiment at LHC

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cerci, Deniz Sunar, E-mail: deniz.sunar.cerci@cern.ch

2016-03-25

The Compact Muon Solenoid (CMS) is one of the two large, multi-purpose experiments at the Large Hadron Collider (LHC) at CERN. During the Run I Phase a large pp collision dataset has been collected and the CMS collaboration has explored measurements that shed light on a new era. Forward and small-x quantum chromodynamics (QCD) physics measurements with CMS experiment covers a wide range of physics subjects. Some of highlights in terms of testing the very low-x QCD, underlying event and multiple interaction characteristics, photon-mediated processes, jets with large rapidity separation at high pseudo-rapidities and the inelastic proton-proton cross section dominatedmore » by diffractive interactions are presented. Results are compared to Monte Carlo (MC) models with different parameter tunes for the description of the underlying event and to perturbative QCD calculations. The prominent role of multi-parton interactions has been confirmed in the semihard sector but no clear deviation from the standard Dglap parton evolution due to Bfkl has been observed. An outlook to the prospects at 13 TeV is given.« less

Ab Initio Molecular Dynamics and Lattice Dynamics-Based Force Field for Modeling Hexagonal Boron Nitride in Mechanical and Interfacial Applications.

PubMed

Govind Rajan, Ananth; Strano, Michael S; Blankschtein, Daniel

2018-04-05

Hexagonal boron nitride (hBN) is an up-and-coming two-dimensional material, with applications in electronic devices, tribology, and separation membranes. Herein, we utilize density-functional-theory-based ab initio molecular dynamics (MD) simulations and lattice dynamics calculations to develop a classical force field (FF) for modeling hBN. The FF predicts the crystal structure, elastic constants, and phonon dispersion relation of hBN with good accuracy and exhibits remarkable agreement with the interlayer binding energy predicted by random phase approximation calculations. We demonstrate the importance of including Coulombic interactions but excluding 1-4 intrasheet interactions to obtain the correct phonon dispersion relation. We find that improper dihedrals do not modify the bulk mechanical properties and the extent of thermal vibrations in hBN, although they impact its flexural rigidity. Combining the FF with the accurate TIP4P/Ice water model yields excellent agreement with interaction energies predicted by quantum Monte Carlo calculations. Our FF should enable an accurate description of hBN interfaces in classical MD simulations.

Quantum Entanglement and the Topological Order of Fractional Hall States

NASA Astrophysics Data System (ADS)

Rezayi, Edward

2015-03-01

Fractional quantum Hall states or, more generally, topological phases of matter defy Landau classification based on order parameter and broken symmetry. Instead they have been characterized by their topological order. Quantum information concepts, such as quantum entanglement, appear to provide the most efficient method of detecting topological order solely from the knowledge of the ground state wave function. This talk will focus on real-space bi-partitioning of quantum Hall states and will present both exact diagonalization and quantum Monte Carlo studies of topological entanglement entropy in various geometries. Results on the torus for non-contractible cuts are quite rich and, through the use of minimum entropy states, yield the modular S-matrix and hence uniquely determine the topological order, as shown in recent literature. Concrete examples of minimum entropy states from known quantum Hall wave functions and their corresponding quantum numbers, used in exact diagonalizations, will be given. In collaboration with Clare Abreu and Raul Herrera. Supported by DOE Grant DE-SC0002140.

Monte Carlo simulations of spin transport in a strained nanoscale InGaAs field effect transistor

NASA Astrophysics Data System (ADS)

Thorpe, B.; Kalna, K.; Langbein, F. C.; Schirmer, S.

2017-12-01

Spin-based logic devices could operate at a very high speed with a very low energy consumption and hold significant promise for quantum information processing and metrology. We develop a spintronic device simulator by combining an in-house developed, experimentally verified, ensemble self-consistent Monte Carlo device simulator with spin transport based on a Bloch equation model and a spin-orbit interaction Hamiltonian accounting for Dresselhaus and Rashba couplings. It is employed to simulate a spin field effect transistor operating under externally applied voltages on a gate and a drain. In particular, we simulate electron spin transport in a 25 nm gate length In0.7Ga0.3As metal-oxide-semiconductor field-effect transistor with a CMOS compatible architecture. We observe a non-uniform decay of the net magnetization between the source and the gate and a magnetization recovery effect due to spin refocusing induced by a high electric field between the gate and the drain. We demonstrate a coherent control of the polarization vector of the drain current via the source-drain and gate voltages, and show that the magnetization of the drain current can be increased twofold by the strain induced into the channel.

Quantum Monte Carlo calculations of NiO

NASA Astrophysics Data System (ADS)

Maezono, Ryo; Towler, Mike D.; Needs, Richard. J.

2008-03-01

We describe variational and diffusion quantum Monte Carlo (VMC and DMC) calculations [1] of NiO using a 1024-electron simulation cell. We have used a smooth, norm-conserving, Dirac-Fock pseudopotential [2] in our work. Our trial wave functions were of Slater-Jastrow form, containing orbitals generated in Gaussian-basis UHF periodic calculations. Jastrow factor is optimized using variance minimization with optimized cutoff lengths using the same scheme as our previous work. [4] We apply the lattice regulated scheme [5] to evaluate non-local pseudopotentials in DMC and find the scheme improves the smoothness of the energy-volume curve. [1] CASINO ver.2.1 User Manual, University of Cambridge (2007). [2] J.R. Trail et.al., J. Chem. Phys. 122, 014112 (2005). [3] CRYSTAL98 User's Manual, University of Torino (1998). [4] Ryo Maezono et.al., Phys. Rev. Lett., 98, 025701 (2007). [5] Michele Casula, Phys. Rev. B 74, 161102R (2006).

Equations of state and stability of MgSiO 3 perovskite and post-perovskite phases from quantum Monte Carlo simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lin, Yangzheng; Cohen, Ronald E.; Stackhouse, Stephen

2014-11-10

In this study, we have performed quantum Monte Carlo (QMC) simulations and density functional theory calculations to study the equations of state of MgSiO 3 perovskite (Pv, bridgmanite) and post-perovskite (PPv) up to the pressure and temperature conditions of the base of Earth's lower mantle. The ground-state energies were derived using QMC simulations and the temperature-dependent Helmholtz free energies were calculated within the quasiharmonic approximation and density functional perturbation theory. The equations of state for both phases of MgSiO 3 agree well with experiments, and better than those from generalized gradient approximation calculations. The Pv-PPv phase boundary calculated from ourmore » QMC equations of state is also consistent with experiments, and better than previous local density approximation calculations. Lastly, we discuss the implications for double crossing of the Pv-PPv boundary in the Earth.« less

Extending Strong Scaling of Quantum Monte Carlo to the Exascale

NASA Astrophysics Data System (ADS)

Shulenburger, Luke; Baczewski, Andrew; Luo, Ye; Romero, Nichols; Kent, Paul

Quantum Monte Carlo is one of the most accurate and most computationally expensive methods for solving the electronic structure problem. In spite of its significant computational expense, its massively parallel nature is ideally suited to petascale computers which have enabled a wide range of applications to relatively large molecular and extended systems. Exascale capabilities have the potential to enable the application of QMC to significantly larger systems, capturing much of the complexity of real materials such as defects and impurities. However, both memory and computational demands will require significant changes to current algorithms to realize this possibility. This talk will detail both the causes of the problem and potential solutions. Sandia National Laboratories is a multi-mission laboratory managed and operated by Sandia Corp, a wholly owned subsidiary of Lockheed Martin Corp, for the US Department of Energys National Nuclear Security Administration under contract DE-AC04-94AL85000.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tokár, K.; Derian, R.; Mitas, L.

Using explicitly correlated fixed-node quantum Monte Carlo and density functional theory (DFT) methods, we study electronic properties, ground-state multiplets, ionization potentials, electron affinities, and low-energy fragmentation channels of charged half-sandwich and multidecker vanadium-benzene systems with up to 3 vanadium atoms, including both anions and cations. It is shown that, particularly in anions, electronic correlations play a crucial role; these effects are not systematically captured with any commonly used DFT functionals such as gradient corrected, hybrids, and range-separated hybrids. On the other hand, tightly bound cations can be described qualitatively by DFT. A comparison of DFT and quantum Monte Carlo providesmore » an in-depth understanding of the electronic structure and properties of these correlated systems. The calculations also serve as a benchmark study of 3d molecular anions that require a balanced many-body description of correlations at both short- and long-range distances.« less

Electron capture and excitation processes in H+-H collisions in dense quantum plasmas

NASA Astrophysics Data System (ADS)

Jakimovski, D.; Markovska, N.; Janev, R. K.

2016-10-01

Electron capture and excitation processes in proton-hydrogen atom collisions taking place in dense quantum plasmas are studied by employing the two-centre atomic orbital close-coupling (TC-AOCC) method. The Debye-Hückel cosine (DHC) potential is used to describe the plasma screening effects on the Coulomb interaction between charged particles. The properties of a hydrogen atom with DHC potential are investigated as a function of the screening strength of the potential. It is found that the decrease in binding energy of nl levels with increasing screening strength is considerably faster than in the case of the Debye-Hückel (DH) screening potential, appropriate for description of charged particle interactions in weakly coupled classical plasmas. This results in a reduction in the number of bound states in the DHC potential with respect to that in the DH potential for the same plasma screening strength, and is reflected in the dynamics of excitation and electron capture processes for the two screened potentials. The TC-AOCC cross sections for total and state-selective electron capture and excitation cross sections with the DHC potential are calculated for a number of representative screening strengths in the 1-300 keV energy range and compared with those for the DH and pure Coulomb potential. The total capture cross sections for a selected number of screening strengths are compared with the available results from classical trajectory Monte Carlo calculations.

Effects of an additional conduction band on the singlet-antiferromagnet competition in the periodic Anderson model

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hu, Wenjian; Scalettar, Richard T.; Huang, Edwin W.

The competition between antiferromagnetic (AF) order and singlet formation is a central phenomenon of the Kondo and periodic Anderson Hamiltonians and of the heavy fermion materials they describe. In this paper, we explore the effects of an additional conduction band on magnetism in these models, and, specifically, on changes in the AF-singlet quantum critical point (QCP) and the one particle and spin spectral functions. To understand the magnetic phase transition qualitatively, we first carry out a self-consistent mean field theory (MFT). The basic conclusion is that, at half filling, the coupling to the additional band stabilizes the AF phase tomore » larger f d hybridization V in the PAM. We also explore the possibility of competing ferromagnetic phases when this conduction band is doped away from half filling. Here, we next employ quantum Monte Carlo (QMC) which, in combination with finite size scaling, allows us to evaluate the position of the QCP using an exact treatment of the interactions. This approach confirms the stabilization of AF order, which occurs through an enhancement of the Ruderman-Kittel-Kasuya-Yosida (RKKY) interaction. QMC results for the spectral function A (q,ω) and dynamic spin structure factor χ (q,ω) yield additional insight into the AF-singlet competition and the low temperature phases.« less

Effects of an additional conduction band on the singlet-antiferromagnet competition in the periodic Anderson model

DOE PAGES

Hu, Wenjian; Scalettar, Richard T.; Huang, Edwin W.; ...

2017-06-12

The competition between antiferromagnetic (AF) order and singlet formation is a central phenomenon of the Kondo and periodic Anderson Hamiltonians and of the heavy fermion materials they describe. In this paper, we explore the effects of an additional conduction band on magnetism in these models, and, specifically, on changes in the AF-singlet quantum critical point (QCP) and the one particle and spin spectral functions. To understand the magnetic phase transition qualitatively, we first carry out a self-consistent mean field theory (MFT). The basic conclusion is that, at half filling, the coupling to the additional band stabilizes the AF phase tomore » larger f d hybridization V in the PAM. We also explore the possibility of competing ferromagnetic phases when this conduction band is doped away from half filling. Here, we next employ quantum Monte Carlo (QMC) which, in combination with finite size scaling, allows us to evaluate the position of the QCP using an exact treatment of the interactions. This approach confirms the stabilization of AF order, which occurs through an enhancement of the Ruderman-Kittel-Kasuya-Yosida (RKKY) interaction. QMC results for the spectral function A (q,ω) and dynamic spin structure factor χ (q,ω) yield additional insight into the AF-singlet competition and the low temperature phases.« less

Nonlocal interferometry with macroscopic coherent states and its application to quantum communications

NASA Astrophysics Data System (ADS)

Kirby, Brian

Macroscopic quantum effects are of fundamental interest because they help us to understand the quantum-classical boundary, and may also have important practical applications in long-range quantum communications. Specifically we analyze a macroscopic generalization of the Franson interferometer, where violations of Bell's inequality can be observed using phase entangled coherent states created using weak nonlinearities. Furthermore we want to understand how these states, and other macroscopic quantum states, can be applied to secure quantum communications. We find that Bell's inequality can be violated at ranges of roughly 400 km in optical fiber when various unambiguous state discrimination techniques are applied. In addition Monte Carlo simulations suggest that quantum communications schemes based on macroscopic quantum states and random unitary transformations can be potentially secure at long distances. Lastly, we calculate the feasibility of creating the weak nonlinearity needed for the experimental realization of these proposals using metastable xenon in a high finesse cavity. This research suggests that quantum states created using macroscopic coherent states and weak nonlinearities may be a realistic path towards the realization of secure long-range quantum communications.

Historical remarks on exponential product and quantum analysis

DOE Office of Scientific and Technical Information (OSTI.GOV)

Suzuki, Masuo

2015-03-10

The exponential product formula [1, 2] was substantially introduced in physics by the present author [2]. Its systematic applications to quantum Monte Carlo Methods [3] were preformed [4, 5] first in 1977. Many interesting applications [6] of the quantum-classical correspondence (namely S-T transformation) have been reported. Systematic higher-order decomposition formulae were also discovered by the present author [7-11], using the recursion scheme [7, 9]. Physically speaking, these exponential product formulae play a conceptual role of separation of procedures [3,14]. Mathematical aspects of these formulae have been integrated in quantum analysis [15], in which non-commutative differential calculus is formulated and amore » general quantum Taylor expansion formula is given. This yields many useful operator expansion formulae such as the Feynman expansion formula and the resolvent expansion. Irreversibility and entropy production are also studied using quantum analysis [15].« less

Fixed-Node Diffusion Quantum Monte Carlo Method on Dissociation Energies and Their Trends for R-X Bonds (R = Me, Et, i-Pr, t-Bu).

PubMed

Hou, Aiqiang; Zhou, Xiaojun; Wang, Ting; Wang, Fan

2018-05-15

Achieving both bond dissociation energies (BDEs) and their trends for the R-X bonds with R = Me, Et, i-Pr, and t-Bu reliably is nontrivial. Density functional theory (DFT) methods with traditional exchange-correlation functionals usually have large error on both the BDEs and their trends. The M06-2X functional gives rise to reliable BDEs, but the relative BDEs are determined not as accurately. More demanding approaches such as some double-hybrid functionals, for example, G4 and CCSD(T), are generally required to achieve the BDEs and their trends reliably. The fixed-node diffusion quantum Monte Carlo method (FN-DMC) is employed to calculated BDEs of these R-X bonds with X = H, CH 3 , OCH 3 , OH, and F in this work. The single Slater-Jastrow wave function is adopted as trial wave function, and pseudopotentials (PPs) developed for quantum Monte Carlo calculations are chosen. Error of these PPs is modest in wave function methods, while it is more pronounced in DFT calculations. Our results show that accuracy of BDEs with FN-DMC is similar to that of M06-2X and G4, and trends in BDEs are calculated more reliably than M06-2X. Both BDEs and trends in BDEs of these bonds are reproduced reasonably with FN-DMC. FN-DMC using PPs can thus be applied to BDEs and their trends of similar chemical bonds in larger molecules reliably and provide valuable information on properties of these molecules.

Weak- versus strong-disorder superfluid—Bose glass transition in one dimension

NASA Astrophysics Data System (ADS)

Doggen, Elmer V. H.; Lemarié, Gabriel; Capponi, Sylvain; Laflorencie, Nicolas

2017-11-01

Using large-scale simulations based on matrix product state and quantum Monte Carlo techniques, we study the superfluid to Bose glass transition for one-dimensional attractive hard-core bosons at zero temperature, across the full regime from weak to strong disorder. As a function of interaction and disorder strength, we identify a Berezinskii-Kosterlitz-Thouless critical line with two different regimes. At small attraction where critical disorder is weak compared to the bandwidth, the critical Luttinger parameter Kc takes its universal Giamarchi-Schulz value Kc=3 /2 . Conversely, a nonuniversal Kc>3 /2 emerges for stronger attraction where weak-link physics is relevant. In this strong-disorder regime, the transition is characterized by self-similar power-law-distributed weak links with a continuously varying characteristic exponent α .

Exact special twist method for quantum Monte Carlo simulations

NASA Astrophysics Data System (ADS)

Dagrada, Mario; Karakuzu, Seher; Vildosola, Verónica Laura; Casula, Michele; Sorella, Sandro

2016-12-01

We present a systematic investigation of the special twist method introduced by Rajagopal et al. [Phys. Rev. B 51, 10591 (1995), 10.1103/PhysRevB.51.10591] for reducing finite-size effects in correlated calculations of periodic extended systems with Coulomb interactions and Fermi statistics. We propose a procedure for finding special twist values which, at variance with previous applications of this method, reproduce the energy of the mean-field infinite-size limit solution within an adjustable (arbitrarily small) numerical error. This choice of the special twist is shown to be the most accurate single-twist solution for curing one-body finite-size effects in correlated calculations. For these reasons we dubbed our procedure "exact special twist" (EST). EST only needs a fully converged independent-particles or mean-field calculation within the primitive cell and a simple fit to find the special twist along a specific direction in the Brillouin zone. We first assess the performances of EST in a simple correlated model such as the three-dimensional electron gas. Afterwards, we test its efficiency within ab initio quantum Monte Carlo simulations of metallic elements of increasing complexity. We show that EST displays an overall good performance in reducing finite-size errors comparable to the widely used twist average technique but at a much lower computational cost since it involves the evaluation of just one wave function. We also demonstrate that the EST method shows similar performances in the calculation of correlation functions, such as the ionic forces for structural relaxation and the pair radial distribution function in liquid hydrogen. Our conclusions point to the usefulness of EST for correlated supercell calculations; our method will be particularly relevant when the physical problem under consideration requires large periodic cells.

Towards prediction of correlated material properties using quantum Monte Carlo methods

NASA Astrophysics Data System (ADS)

Wagner, Lucas

Correlated electron systems offer a richness of physics far beyond noninteracting systems. If we would like to pursue the dream of designer correlated materials, or, even to set a more modest goal, to explain in detail the properties and effective physics of known materials, then accurate simulation methods are required. Using modern computational resources, quantum Monte Carlo (QMC) techniques offer a way to directly simulate electron correlations. I will show some recent results on a few extremely challenging materials including the metal-insulator transition of VO2, the ground state of the doped cuprates, and the pressure dependence of magnetic properties in FeSe. By using a relatively simple implementation of QMC, at least some properties of these materials can be described truly from first principles, without any adjustable parameters. Using the QMC platform, we have developed a way of systematically deriving effective lattice models from the simulation. This procedure is particularly attractive for correlated electron systems because the QMC methods treat the one-body and many-body components of the wave function and Hamiltonian on completely equal footing. I will show some examples of using this downfolding technique and the high accuracy of QMC to connect our intuitive ideas about interacting electron systems with high fidelity simulations. The work in this presentation was supported in part by NSF DMR 1206242, the U.S. Department of Energy, Office of Science, Office of Advanced Scientific Computing Research, Scientific Discovery through Advanced Computing (SciDAC) program under Award Number FG02-12ER46875, and the Center for Emergent Superconductivity, Department of Energy Frontier Research Center under Grant No. DEAC0298CH1088. Computing resources were provided by a Blue Waters Illinois grant and INCITE PhotSuper and SuperMatSim allocations.

Finite-size effects in Luther-Emery phases of Holstein and Hubbard models

NASA Astrophysics Data System (ADS)

Greitemann, J.; Hesselmann, S.; Wessel, S.; Assaad, F. F.; Hohenadler, M.

2015-12-01

The one-dimensional Holstein model and its generalizations have been studied extensively to understand the effects of electron-phonon interaction. The half-filled case is of particular interest, as it describes a transition from a metallic phase with a spin gap due to attractive backscattering to a Peierls insulator with charge-density-wave order. Our quantum Monte Carlo results support the existence of a metallic phase with dominant power-law charge correlations, as described by the Luther-Emery fixed point. We demonstrate that for Holstein and also for purely fermionic models the spin gap significantly complicates finite-size numerical studies, and explains inconsistent previous results for Luttinger parameters and phase boundaries. On the other hand, no such complications arise in spinless models. The correct low-energy theory of the spinful Holstein model is argued to be that of singlet bipolarons with a repulsive, mutual interaction. This picture naturally explains the existence of a metallic phase, but also implies that gapless Luttinger liquid theory is not applicable.

Monte Carlo Analysis of Quantum Transport and Fluctuations in Semiconductor 2

DTIC Science & Technology

1988-02-01

predicted by quantum transport theory is less than that predicted by classical transport for t < 0.1ps as shown in Fig.2.19. 29 2.2.5 Semiclassical Limit...terms containing any number of OUT scattering events between two given IN scattering can be summed up analitically . Let us consider, for example, the...fields), where analitical techniques cannot be succesfully applied without introducing severe approximations. Furthermore, a direct simulafion of the

Nonequilibrium evolution of strong-field anisotropic ionized electrons towards a delayed plasma-state.

PubMed

Pasenow, B; Moloney, J V; Koch, S W; Chen, S H; Becker, A; Jaroń-Becker, A

2012-01-30

Rigorous quantum calculations of the femtosecond ionization of hydrogen atoms in air lead to highly anisotropic electron and ion angular (momentum) distributions. A quantum Monte-Carlo analysis of the subsequent many-body dynamics reveals two distinct relaxation steps, first to a nearly isotropic hot nonequilibrium and then to a quasi-equilibrium configuration. The collective isotropic plasma state is reached on a picosecond timescale well after the ultrashort ionizing pulse has passed.

Molecular Properties by Quantum Monte Carlo: An Investigation on the Role of the Wave Function Ansatz and the Basis Set in the Water Molecule

PubMed Central

Zen, Andrea; Luo, Ye; Sorella, Sandro; Guidoni, Leonardo

2014-01-01

Quantum Monte Carlo methods are accurate and promising many body techniques for electronic structure calculations which, in the last years, are encountering a growing interest thanks to their favorable scaling with the system size and their efficient parallelization, particularly suited for the modern high performance computing facilities. The ansatz of the wave function and its variational flexibility are crucial points for both the accurate description of molecular properties and the capabilities of the method to tackle large systems. In this paper, we extensively analyze, using different variational ansatzes, several properties of the water molecule, namely, the total energy, the dipole and quadrupole momenta, the ionization and atomization energies, the equilibrium configuration, and the harmonic and fundamental frequencies of vibration. The investigation mainly focuses on variational Monte Carlo calculations, although several lattice regularized diffusion Monte Carlo calculations are also reported. Through a systematic study, we provide a useful guide to the choice of the wave function, the pseudopotential, and the basis set for QMC calculations. We also introduce a new method for the computation of forces with finite variance on open systems and a new strategy for the definition of the atomic orbitals involved in the Jastrow-Antisymmetrised Geminal power wave function, in order to drastically reduce the number of variational parameters. This scheme significantly improves the efficiency of QMC energy minimization in case of large basis sets. PMID:24526929

Semiclassical Monte Carlo: A first principles approach to non-adiabatic molecular dynamics

DOE Office of Scientific and Technical Information (OSTI.GOV)

White, Alexander J.; Center for Nonlinear Studies; Gorshkov, Vyacheslav N.

2014-11-14

Modeling the dynamics of photophysical and (photo)chemical reactions in extended molecular systems is a new frontier for quantum chemistry. Many dynamical phenomena, such as intersystem crossing, non-radiative relaxation, and charge and energy transfer, require a non-adiabatic description which incorporate transitions between electronic states. Additionally, these dynamics are often highly sensitive to quantum coherences and interference effects. Several methods exist to simulate non-adiabatic dynamics; however, they are typically either too expensive to be applied to large molecular systems (10's-100's of atoms), or they are based on ad hoc schemes which may include severe approximations due to inconsistencies in classical and quantummore » mechanics. We present, in detail, an algorithm based on Monte Carlo sampling of the semiclassical time-dependent wavefunction that involves running simple surface hopping dynamics, followed by a post-processing step which adds little cost. The method requires only a few quantities from quantum chemistry calculations, can systematically be improved, and provides excellent agreement with exact quantum mechanical results. Here we show excellent agreement with exact solutions for scattering results of standard test problems. Additionally, we find that convergence of the wavefunction is controlled by complex valued phase factors, the size of the non-adiabatic coupling region, and the choice of sampling function. These results help in determining the range of applicability of the method, and provide a starting point for further improvement.« less

Metal-Insulator Transition in Nanoparticle Solids: Insights from Kinetic Monte Carlo Simulations

DOE PAGES

Qu, Luman; Vörös, Márton; Zimanyi, Gergely T.

2017-08-01

Progress has been rapid in increasing the efficiency of energy conversion in nanoparticles. However, extraction of the photo-generated charge carriers remains challenging. Encouragingly, the charge mobility has been improved recently by driving nanoparticle (NP) films across the metal-insulator transition (MIT). To simulate MIT in NP films, we developed a hierarchical Kinetic Monte Carlo transport model. Electrons transfer between neighboring NPs via activated hopping when the NP energies differ by more than an overlap energy, but transfer by a non-activated quantum delocalization, if the NP energies are closer than the overlap energy. As the overlap energy increases, emerging percolating clusters supportmore » a metallic transport across the entire film. We simulated the evolution of the temperature-dependent electron mobility. We analyzed our data in terms of two candidate models of the MIT: (a) as a Quantum Critical Transition, signaled by an effective gap going to zero; and (b) as a Quantum Percolation Transition, where a sample-spanning metallic percolation path is formed as the fraction of the hopping bonds in the transport paths is going to zero. We found that the Quantum Percolation Transition theory provides a better description of the MIT. We also observed an anomalously low gap region next to the MIT. We discuss the relevance of our results in the light of recent experimental measurements.« less

Metal-Insulator Transition in Nanoparticle Solids: Insights from Kinetic Monte Carlo Simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Qu, Luman; Vörös, Márton; Zimanyi, Gergely T.

Progress has been rapid in increasing the efficiency of energy conversion in nanoparticles. However, extraction of the photo-generated charge carriers remains challenging. Encouragingly, the charge mobility has been improved recently by driving nanoparticle (NP) films across the metal-insulator transition (MIT). To simulate MIT in NP films, we developed a hierarchical Kinetic Monte Carlo transport model. Electrons transfer between neighboring NPs via activated hopping when the NP energies differ by more than an overlap energy, but transfer by a non-activated quantum delocalization, if the NP energies are closer than the overlap energy. As the overlap energy increases, emerging percolating clusters supportmore » a metallic transport across the entire film. We simulated the evolution of the temperature-dependent electron mobility. We analyzed our data in terms of two candidate models of the MIT: (a) as a Quantum Critical Transition, signaled by an effective gap going to zero; and (b) as a Quantum Percolation Transition, where a sample-spanning metallic percolation path is formed as the fraction of the hopping bonds in the transport paths is going to zero. We found that the Quantum Percolation Transition theory provides a better description of the MIT. We also observed an anomalously low gap region next to the MIT. We discuss the relevance of our results in the light of recent experimental measurements.« less

Spin-driven structural effects in alkali doped (4)He clusters from quantum calculations.

PubMed

Bovino, S; Coccia, E; Bodo, E; Lopez-Durán, D; Gianturco, F A

2009-06-14

In this paper, we carry out variational Monte Carlo and diffusion Monte Carlo (DMC) calculations for Li(2)((1)Sigma(g) (+))((4)He)(N) and Li(2)((3)Sigma(u) (+))((4)He)(N) with N up to 30 and discuss in detail the results of our computations. After a comparison between our DMC energies with the "exact" discrete variable representation values for the species with one (4)He, in order to test the quality of our computations at 0 K, we analyze the structural features of the whole range of doped clusters. We find that both species reside on the droplet surface, but that their orientation is spin driven, i.e., the singlet molecule is perpendicular and the triplet one is parallel to the droplet's surface. We have also computed quantum vibrational relaxation rates for both dimers in collision with a single (4)He and we find them to differ by orders of magnitude at the estimated surface temperature. Our results therefore confirm the findings from a great number of experimental data present in the current literature and provide one of the first attempts at giving an accurate, fully quantum picture for the nanoscopic properties of alkali dimers in (4)He clusters.

Pseudopotentials for quantum Monte Carlo studies of transition metal oxides

DOE PAGES

Krogel, Jaron T.; Santana Palacio, Juan A.; Reboredo, Fernando A.

2016-02-22

Quantum Monte Carlo (QMC) calculations of transition metal oxides are partially limited by the availability of high-quality pseudopotentials that are both accurate in QMC and compatible with major plane-wave electronic structure codes. We have generated a set of neon-core pseudopotentials with small cutoff radii for the early transition metal elements Sc to Zn within the local density approximation of density functional theory. The pseudopotentials have been directly tested for accuracy within QMC by calculating the first through fourth ionization potentials of the isolated transition metal (M) atoms and the binding curve of each M-O dimer. We find the ionization potentialsmore » to be accurate to 0.16(1) eV, on average, relative to experiment. The equilibrium bond lengths of the dimers are within 0.5(1)% of experimental values, on average, and the binding energies are also typically accurate to 0.18(3) eV. The level of accuracy we find for atoms and dimers is comparable to what has recently been observed for bulk metals and oxides using the same pseudopotentials. Our QMC pseudopotential results compare well with the findings of previous QMC studies and benchmark quantum chemical calculations.« less

Experimental investigation of a four-qubit linear-optical quantum logic circuit

NASA Astrophysics Data System (ADS)

Stárek, R.; Mičuda, M.; Miková, M.; Straka, I.; Dušek, M.; Ježek, M.; Fiurášek, J.

2016-09-01

We experimentally demonstrate and characterize a four-qubit linear-optical quantum logic circuit. Our robust and versatile scheme exploits encoding of two qubits into polarization and path degrees of single photons and involves two crossed inherently stable interferometers. This approach allows us to design a complex quantum logic circuit that combines a genuine four-qubit C3Z gate and several two-qubit and single-qubit gates. The C3Z gate introduces a sign flip if and only if all four qubits are in the computational state |1>. We verify high-fidelity performance of this central four-qubit gate using Hofmann bounds on quantum gate fidelity and Monte Carlo fidelity sampling. We also experimentally demonstrate that the quantum logic circuit can generate genuine multipartite entanglement and we certify the entanglement with the use of suitably tailored entanglement witnesses.

Experimental investigation of a four-qubit linear-optical quantum logic circuit.

PubMed

Stárek, R; Mičuda, M; Miková, M; Straka, I; Dušek, M; Ježek, M; Fiurášek, J

2016-09-20

We experimentally demonstrate and characterize a four-qubit linear-optical quantum logic circuit. Our robust and versatile scheme exploits encoding of two qubits into polarization and path degrees of single photons and involves two crossed inherently stable interferometers. This approach allows us to design a complex quantum logic circuit that combines a genuine four-qubit C(3)Z gate and several two-qubit and single-qubit gates. The C(3)Z gate introduces a sign flip if and only if all four qubits are in the computational state |1〉. We verify high-fidelity performance of this central four-qubit gate using Hofmann bounds on quantum gate fidelity and Monte Carlo fidelity sampling. We also experimentally demonstrate that the quantum logic circuit can generate genuine multipartite entanglement and we certify the entanglement with the use of suitably tailored entanglement witnesses.

Real-space finite-difference approach for multi-body systems: path-integral renormalization group method and direct energy minimization method.

PubMed

Sasaki, Akira; Kojo, Masashi; Hirose, Kikuji; Goto, Hidekazu

2011-11-02

The path-integral renormalization group and direct energy minimization method of practical first-principles electronic structure calculations for multi-body systems within the framework of the real-space finite-difference scheme are introduced. These two methods can handle higher dimensional systems with consideration of the correlation effect. Furthermore, they can be easily extended to the multicomponent quantum systems which contain more than two kinds of quantum particles. The key to the present methods is employing linear combinations of nonorthogonal Slater determinants (SDs) as multi-body wavefunctions. As one of the noticeable results, the same accuracy as the variational Monte Carlo method is achieved with a few SDs. This enables us to study the entire ground state consisting of electrons and nuclei without the need to use the Born-Oppenheimer approximation. Recent activities on methodological developments aiming towards practical calculations such as the implementation of auxiliary field for Coulombic interaction, the treatment of the kinetic operator in imaginary-time evolutions, the time-saving double-grid technique for bare-Coulomb atomic potentials and the optimization scheme for minimizing the total-energy functional are also introduced. As test examples, the total energy of the hydrogen molecule, the atomic configuration of the methylene and the electronic structures of two-dimensional quantum dots are calculated, and the accuracy, availability and possibility of the present methods are demonstrated.

SABRINA: an interactive solid geometry modeling program for Monte Carlo

DOE Office of Scientific and Technical Information (OSTI.GOV)

West, J.T.

SABRINA is a fully interactive three-dimensional geometry modeling program for MCNP. In SABRINA, a user interactively constructs either body geometry, or surface geometry models, and interactively debugs spatial descriptions for the resulting objects. This enhanced capability significantly reduces the effort in constructing and debugging complicated three-dimensional geometry models for Monte Carlo Analysis.

Non-stoquastic Hamiltonians in quantum annealing via geometric phases

NASA Astrophysics Data System (ADS)

Vinci, Walter; Lidar, Daniel A.

2017-09-01

We argue that a complete description of quantum annealing implemented with continuous variables must take into account the non-adiabatic Aharonov-Anandan geometric phase that arises when the system Hamiltonian changes during the anneal. We show that this geometric effect leads to the appearance of non-stoquasticity in the effective quantum Ising Hamiltonians that are typically used to describe quantum annealing with flux qubits. We explicitly demonstrate the effect of this geometric non-stoquasticity when quantum annealing is performed with a system of one and two coupled flux qubits. The realization of non-stoquastic Hamiltonians has important implications from a computational complexity perspective, since it is believed that in many cases quantum annealing with stoquastic Hamiltonians can be efficiently simulated via classical algorithms such as Quantum Monte Carlo. It is well known that the direct implementation of non-stoquastic Hamiltonians with flux qubits is particularly challenging. Our results suggest an alternative path for the implementation of non-stoquasticity via geometric phases that can be exploited for computational purposes.

The Development of Design Tools for Fault Tolerant Quantum Dot Cellular Automata Based Logic

NASA Technical Reports Server (NTRS)

Armstrong, Curtis D.; Humphreys, William M.

2003-01-01

We are developing software to explore the fault tolerance of quantum dot cellular automata gate architectures in the presence of manufacturing variations and device defects. The Topology Optimization Methodology using Applied Statistics (TOMAS) framework extends the capabilities of the A Quantum Interconnected Network Array Simulator (AQUINAS) by adding front-end and back-end software and creating an environment that integrates all of these components. The front-end tools establish all simulation parameters, configure the simulation system, automate the Monte Carlo generation of simulation files, and execute the simulation of these files. The back-end tools perform automated data parsing, statistical analysis and report generation.

Realization of a Quantum Random Generator Certified with the Kochen-Specker Theorem

NASA Astrophysics Data System (ADS)

Kulikov, Anatoly; Jerger, Markus; Potočnik, Anton; Wallraff, Andreas; Fedorov, Arkady

2017-12-01

Random numbers are required for a variety of applications from secure communications to Monte Carlo simulation. Yet randomness is an asymptotic property, and no output string generated by a physical device can be strictly proven to be random. We report an experimental realization of a quantum random number generator (QRNG) with randomness certified by quantum contextuality and the Kochen-Specker theorem. The certification is not performed in a device-independent way but through a rigorous theoretical proof of each outcome being value indefinite even in the presence of experimental imperfections. The analysis of the generated data confirms the incomputable nature of our QRNG.

Realization of a Quantum Random Generator Certified with the Kochen-Specker Theorem.

PubMed

Kulikov, Anatoly; Jerger, Markus; Potočnik, Anton; Wallraff, Andreas; Fedorov, Arkady

2017-12-15

Random numbers are required for a variety of applications from secure communications to Monte Carlo simulation. Yet randomness is an asymptotic property, and no output string generated by a physical device can be strictly proven to be random. We report an experimental realization of a quantum random number generator (QRNG) with randomness certified by quantum contextuality and the Kochen-Specker theorem. The certification is not performed in a device-independent way but through a rigorous theoretical proof of each outcome being value indefinite even in the presence of experimental imperfections. The analysis of the generated data confirms the incomputable nature of our QRNG.

DOE Office of Scientific and Technical Information (OSTI.GOV)

ALAM,TODD M.

Monte Carlo simulations of phosphate tetrahedron connectivity distributions in alkali and alkaline earth phosphate glasses are reported. By utilizing a discrete bond model, the distribution of next-nearest neighbor connectivities between phosphate polyhedron for random, alternating and clustering bonding scenarios was evaluated as a function of the relative bond energy difference. The simulated distributions are compared to experimentally observed connectivities reported for solid-state two-dimensional exchange and double-quantum NMR experiments of phosphate glasses. These Monte Carlo simulations demonstrate that the polyhedron connectivity is best described by a random distribution in lithium phosphate and calcium phosphate glasses.

KMCThinFilm: A C++ Framework for the Rapid Development of Lattice Kinetic Monte Carlo (kMC) Simulations of Thin Film Growth

DTIC Science & Technology

2015-09-01

direction, so if the simulation domain is set to be a certain size, then that presents a hard ceiling on the thickness of a film that may be grown in...FFA, Los J, Cuppen HM, Bennema P, Meekes H. MONTY:  Monte Carlo crystal growth on any crystal structure in any crystallographic orientation...mhoffman.github.io/kmos/. 23. Kiravittaya S, Schmidt OG. Quantum-dot crystal defects. Applied Physics Letters. 2008;93:173109. 24. Leetmaa M

Decoherence in adiabatic quantum computation

NASA Astrophysics Data System (ADS)

Albash, Tameem; Lidar, Daniel A.

2015-06-01

Recent experiments with increasingly larger numbers of qubits have sparked renewed interest in adiabatic quantum computation, and in particular quantum annealing. A central question that is repeatedly asked is whether quantum features of the evolution can survive over the long time scales used for quantum annealing relative to standard measures of the decoherence time. We reconsider the role of decoherence in adiabatic quantum computation and quantum annealing using the adiabatic quantum master-equation formalism. We restrict ourselves to the weak-coupling and singular-coupling limits, which correspond to decoherence in the energy eigenbasis and in the computational basis, respectively. We demonstrate that decoherence in the instantaneous energy eigenbasis does not necessarily detrimentally affect adiabatic quantum computation, and in particular that a short single-qubit T2 time need not imply adverse consequences for the success of the quantum adiabatic algorithm. We further demonstrate that boundary cancellation methods, designed to improve the fidelity of adiabatic quantum computing in the closed-system setting, remain beneficial in the open-system setting. To address the high computational cost of master-equation simulations, we also demonstrate that a quantum Monte Carlo algorithm that explicitly accounts for a thermal bosonic bath can be used to interpolate between classical and quantum annealing. Our study highlights and clarifies the significantly different role played by decoherence in the adiabatic and circuit models of quantum computing.

Direct Simulation Monte Carlo Application of the Three Dimensional Forced Harmonic Oscillator Model

DTIC Science & Technology

2017-12-07

quasi -classical scattering theory [3,4] or trajectory [5] calculations, semiclassical, as well as close-coupled [6,7] or full [8] quantum mechanical...the quasi -classical trajectory (QCT) calculations approach for ab initio modeling of collision processes. The DMS method builds on an earlier work...nu ar y 30 , 2 01 8 | h ttp :// ar c. ai aa .o rg | D O I: 1 0. 25 14 /1 .T 52 28 to directly use quasi -classical or quantum mechanic

SABRINA - An interactive geometry modeler for MCNP (Monte Carlo Neutron Photon)

DOE Office of Scientific and Technical Information (OSTI.GOV)

West, J.T.; Murphy, J.

SABRINA is an interactive three-dimensional geometry modeler developed to produce complicated models for the Los Alamos Monte Carlo Neutron Photon program MCNP. SABRINA produces line drawings and color-shaded drawings for a wide variety of interactive graphics terminals. It is used as a geometry preprocessor in model development and as a Monte Carlo particle-track postprocessor in the visualization of complicated particle transport problem. SABRINA is written in Fortran 77 and is based on the Los Alamos Common Graphics System, CGS. 5 refs., 2 figs.

Ordered phases in the Holstein-Hubbard model: Interplay of strong Coulomb interaction and electron-phonon coupling

NASA Astrophysics Data System (ADS)

Murakami, Yuta; Werner, Philipp; Tsuji, Naoto; Aoki, Hideo

2013-09-01

We study the Holstein-Hubbard model at half filling to explore ordered phases including superconductivity (SC), antiferromagnetism (AF), and charge order (CO) in situations where the electron-electron and electron-phonon interactions are strong (comparable to the electronic bandwidth). The model is solved in the dynamical mean-field approximation with a continuous-time quantum Monte Carlo impurity solver. We determine the superconducting transition temperature Tc and the SC order parameter and show that the phonon-induced retardation or the strong Coulomb interaction leads to a significant reduction and shift of the Tc dome against the effective electron-electron interaction Ueff given by the Hubbard U reduced by the phonon-mediated attraction in the static limit. This behavior is analyzed by comparison to an effective static model in the polaron representation with a renormalized bandwidth. In addition, we discuss the superconducting gap Δ and 2Δ/Tc to reveal the effect of the retardation and the Coulomb interaction. We also determine the finite-temperature phase diagram including AF and CO. In the moderate-coupling regime, there is a hysteretic region of AF and CO around Ueff=0, while the two phases are separated by a paramagnetic metal in the weak-coupling regime and a paramagnetic insulator in the strong-coupling regime.

Aspects of Strongly Correlated Many-Body Fermi Systems

NASA Astrophysics Data System (ADS)

Porter, William J., III

A, by now, well-known signal-to-noise problem plagues Monte Carlo calculations of quantum-information-theoretic observables in systems of interacting fermions, particularly the Renyi entanglement entropies Sn, even in many cases where the infamous sign problem does not appear. Several methods have been put forward to circumvent this affliction including ensemble-switching techniques using auxiliary partition-function ratios. This dissertation presents an algorithm that modifies the recently proposed free-fermion decomposition in an essential way: we incorporate the entanglement-sensitive correlations directly into the probability measure in a natural way. Implementing this algorithm, we demonstrate that it is compatible with the hybrid Monte Carlo algorithm, the workhorse of the lattice quantum chromodynamics community and an essential tool for studying gauge theories that contain dynamical fermions. By studying a simple one-dimensional Hubbard model, we demonstrate that our method does not exhibit the same debilitating numerical difficulties that naive attempts to study entanglement often encounter. Following that, we illustrate some key probabilistic insights, using intuition derived from the previous method and its successes to construct a simpler, better behaved, and more elegant algorithm. Using this method, in combination with new identities which allow us to avoid seemingly necessary numerical difficulties, the inversion of the restricted one-body density matrices, we compute high order Renyi entropies and perform a thorough comparison to this new algorithm's predecessor using the Hubbard model mentioned before. Finally, we characterize non-perturbatively the Renyi entropies of degree n = 2,3,4, and 5 of three-dimensional, strongly coupled many-fermion systems in the scale-invariant regime of short interaction range and large scattering length, i.e. in the unitary limit using the algorithms detailed herein. We also detail an exact, few-body projective method which we use to characterize the entanglement properties of the two-body sector across a broad range of attractive couplings. In the many-body case, we determine universal scaling properties of this system, and for the two-body case, we compute the entanglement spectrum exactly, successfully characterizing a vast range of entanglement behavior across the BCS-BEC crossover.

Interaction of Water-Soluble CdTe Quantum Dots with Bovine Serum Albumin

PubMed Central

2011-01-01

Semiconductor nanoparticles (quantum dots) are promising fluorescent markers, but it is very little known about interaction of quantum dots with biological molecules. In this study, interaction of CdTe quantum dots coated with thioglycolic acid (TGA) with bovine serum albumin was investigated. Steady state spectroscopy, atomic force microscopy, electron microscopy and dynamic light scattering methods were used. It was explored how bovine serum albumin affects stability and spectral properties of quantum dots in aqueous media. CdTe–TGA quantum dots in aqueous solution appeared to be not stable and precipitated. Interaction with bovine serum albumin significantly enhanced stability and photoluminescence quantum yield of quantum dots and prevented quantum dots from aggregating. PMID:27502633

On the mode-coupling treatment of collective density fluctuations for quantum liquids: para-hydrogen and normal liquid helium.

PubMed

Kletenik-Edelman, Orly; Reichman, David R; Rabani, Eran

2011-01-28

A novel quantum mode coupling theory combined with a kinetic approach is developed for the description of collective density fluctuations in quantum liquids characterized by Boltzmann statistics. Three mode-coupling approximations are presented and applied to study the dynamic response of para-hydrogen near the triple point and normal liquid helium above the λ-transition. The theory is compared with experimental results and to the exact imaginary time data generated by path integral Monte Carlo simulations. While for liquid para-hydrogen the combination of kinetic and quantum mode-coupling theory provides semi-quantitative results for both short and long time dynamics, it fails for normal liquid helium. A discussion of this failure based on the ideal gas limit is presented.

Magnon edge states in the hardcore- Bose-Hubbard model.

PubMed

Owerre, S A

2016-11-02

Quantum Monte Carlo (QMC) simulation has uncovered nonzero Berry curvature and bosonic edge states in the hardcore-Bose-Hubbard model on the gapped honeycomb lattice. The competition between the chemical potential and staggered onsite potential leads to an interesting quantum phase diagram comprising the superfluid phase, Mott insulator, and charge density wave insulator. In this paper, we present a semiclassical perspective of this system by mapping to a spin-1/2 quantum XY model. We give an explicit analytical origin of the quantum phase diagram, the Berry curvatures, and the edge states using semiclassical approximations. We find very good agreement between the semiclassical analyses and the QMC results. Our results show that the topological properties of the hardcore-Bose-Hubbard model are the same as those of magnon in the corresponding quantum spin system. Our results are applicable to systems of ultracold bosonic atoms trapped in honeycomb optical lattices.

Experimental investigation of terahertz quantum cascade laser with variable barrier heights

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jiang, Aiting; Vijayraghavan, Karun; Belkin, Mikhail A., E-mail: mbelkin@ece.utexas.edu

2014-04-28

We report an experimental study of terahertz quantum cascade lasers with variable barrier heights based on the Al{sub x}Ga{sub 1–x}As/GaAs material system. Two new designs are developed based on semiclassical ensemble Monte Carlo simulations using state-of-the-art Al{sub 0.15}Ga{sub 0.85}As/GaAs three-quantum-well resonant phonon depopulation active region design as a reference. The new designs achieved maximum lasing temperatures of 188 K and 172 K, as compared to the maximum lasing temperature of 191 K for the reference structure. These results demonstrate that terahertz quantum cascade laser designs with variable barrier heights provide a viable alternative to the traditional active region designs with fixed barrier composition.more » Additional design space offered by using variable barriers may lead to future improvements in the terahertz quantum cascade laser performance.« less

Experimental investigation of a four-qubit linear-optical quantum logic circuit

PubMed Central

Stárek, R.; Mičuda, M.; Miková, M.; Straka, I.; Dušek, M.; Ježek, M.; Fiurášek, J.

2016-01-01

We experimentally demonstrate and characterize a four-qubit linear-optical quantum logic circuit. Our robust and versatile scheme exploits encoding of two qubits into polarization and path degrees of single photons and involves two crossed inherently stable interferometers. This approach allows us to design a complex quantum logic circuit that combines a genuine four-qubit C3Z gate and several two-qubit and single-qubit gates. The C3Z gate introduces a sign flip if and only if all four qubits are in the computational state |1〉. We verify high-fidelity performance of this central four-qubit gate using Hofmann bounds on quantum gate fidelity and Monte Carlo fidelity sampling. We also experimentally demonstrate that the quantum logic circuit can generate genuine multipartite entanglement and we certify the entanglement with the use of suitably tailored entanglement witnesses. PMID:27647176

A Hardware-Accelerated Quantum Monte Carlo framework (HAQMC) for N-body systems

NASA Astrophysics Data System (ADS)

Gothandaraman, Akila; Peterson, Gregory D.; Warren, G. Lee; Hinde, Robert J.; Harrison, Robert J.

2009-12-01

Interest in the study of structural and energetic properties of highly quantum clusters, such as inert gas clusters has motivated the development of a hardware-accelerated framework for Quantum Monte Carlo simulations. In the Quantum Monte Carlo method, the properties of a system of atoms, such as the ground-state energies, are averaged over a number of iterations. Our framework is aimed at accelerating the computations in each iteration of the QMC application by offloading the calculation of properties, namely energy and trial wave function, onto reconfigurable hardware. This gives a user the capability to run simulations for a large number of iterations, thereby reducing the statistical uncertainty in the properties, and for larger clusters. This framework is designed to run on the Cray XD1 high performance reconfigurable computing platform, which exploits the coarse-grained parallelism of the processor along with the fine-grained parallelism of the reconfigurable computing devices available in the form of field-programmable gate arrays. In this paper, we illustrate the functioning of the framework, which can be used to calculate the energies for a model cluster of helium atoms. In addition, we present the capabilities of the framework that allow the user to vary the chemical identities of the simulated atoms. Program summaryProgram title: Hardware Accelerated Quantum Monte Carlo (HAQMC) Catalogue identifier: AEEP_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEEP_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 691 537 No. of bytes in distributed program, including test data, etc.: 5 031 226 Distribution format: tar.gz Programming language: C/C++ for the QMC application, VHDL and Xilinx 8.1 ISE/EDK tools for FPGA design and development Computer: Cray XD1 consisting of a dual-core, dualprocessor AMD Opteron 2.2 GHz with a Xilinx Virtex-4 (V4LX160) or Xilinx Virtex-II Pro (XC2VP50) FPGA per node. We use the compute node with the Xilinx Virtex-4 FPGA Operating system: Red Hat Enterprise Linux OS Has the code been vectorised or parallelized?: Yes Classification: 6.1 Nature of problem: Quantum Monte Carlo is a practical method to solve the Schrödinger equation for large many-body systems and obtain the ground-state properties of such systems. This method involves the sampling of a number of configurations of atoms and averaging the properties of the configurations over a number of iterations. We are interested in applying the QMC method to obtain the energy and other properties of highly quantum clusters, such as inert gas clusters. Solution method: The proposed framework provides a combined hardware-software approach, in which the QMC simulation is performed on the host processor, with the computationally intensive functions such as energy and trial wave function computations mapped onto the field-programmable gate array (FPGA) logic device attached as a co-processor to the host processor. We perform the QMC simulation for a number of iterations as in the case of our original software QMC approach, to reduce the statistical uncertainty of the results. However, our proposed HAQMC framework accelerates each iteration of the simulation, by significantly reducing the time taken to calculate the ground-state properties of the configurations of atoms, thereby accelerating the overall QMC simulation. We provide a generic interpolation framework that can be extended to study a variety of pure and doped atomic clusters, irrespective of the chemical identities of the atoms. For the FPGA implementation of the properties, we use a two-region approach for accurately computing the properties over the entire domain, employ deep pipelines and fixed-point for all our calculations guaranteeing the accuracy required for our simulation.

Quantum dynamics modeled by interacting trajectories

NASA Astrophysics Data System (ADS)

Cruz-Rodríguez, L.; Uranga-Piña, L.; Martínez-Mesa, A.; Meier, C.

2018-03-01

We present quantum dynamical simulations based on the propagation of interacting trajectories where the effect of the quantum potential is mimicked by effective pseudo-particle interactions. The method is applied to several quantum systems, both for bound and scattering problems. For the bound systems, the quantum ground state density and zero point energy are shown to be perfectly obtained by the interacting trajectories. In the case of time-dependent quantum scattering, the Eckart barrier and uphill ramp are considered, with transmission coefficients in very good agreement with standard quantum calculations. Finally, we show that via wave function synthesis along the trajectories, correlation functions and energy spectra can be obtained based on the dynamics of interacting trajectories.

Cell-veto Monte Carlo algorithm for long-range systems.

PubMed

Kapfer, Sebastian C; Krauth, Werner

2016-09-01

We present a rigorous efficient event-chain Monte Carlo algorithm for long-range interacting particle systems. Using a cell-veto scheme within the factorized Metropolis algorithm, we compute each single-particle move with a fixed number of operations. For slowly decaying potentials such as Coulomb interactions, screening line charges allow us to take into account periodic boundary conditions. We discuss the performance of the cell-veto Monte Carlo algorithm for general inverse-power-law potentials, and illustrate how it provides a new outlook on one of the prominent bottlenecks in large-scale atomistic Monte Carlo simulations.

Quantum Monte Carlo Endstation for Petascale Computing

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lubos Mitas

2011-01-26

NCSU research group has been focused on accomplising the key goals of this initiative: establishing new generation of quantum Monte Carlo (QMC) computational tools as a part of Endstation petaflop initiative for use at the DOE ORNL computational facilities and for use by computational electronic structure community at large; carrying out high accuracy quantum Monte Carlo demonstration projects in application of these tools to the forefront electronic structure problems in molecular and solid systems; expanding the impact of QMC methods and approaches; explaining and enhancing the impact of these advanced computational approaches. In particular, we have developed quantum Monte Carlomore » code (QWalk, www.qwalk.org) which was significantly expanded and optimized using funds from this support and at present became an actively used tool in the petascale regime by ORNL researchers and beyond. These developments have been built upon efforts undertaken by the PI's group and collaborators over the period of the last decade. The code was optimized and tested extensively on a number of parallel architectures including petaflop ORNL Jaguar machine. We have developed and redesigned a number of code modules such as evaluation of wave functions and orbitals, calculations of pfaffians and introduction of backflow coordinates together with overall organization of the code and random walker distribution over multicore architectures. We have addressed several bottlenecks such as load balancing and verified efficiency and accuracy of the calculations with the other groups of the Endstation team. The QWalk package contains about 50,000 lines of high quality object-oriented C++ and includes also interfaces to data files from other conventional electronic structure codes such as Gamess, Gaussian, Crystal and others. This grant supported PI for one month during summers, a full-time postdoc and partially three graduate students over the period of the grant duration, it has resulted in 13 published papers, 15 invited talks and lectures nationally and internationally. My former graduate student and postdoc Dr. Michal Bajdich, who was supported byt this grant, is currently a postdoc with ORNL in the group of Dr. F. Reboredo and Dr. P. Kent and is using the developed tools in a number of DOE projects. The QWalk package has become a truly important research tool used by the electronic structure community and has attracted several new developers in other research groups. Our tools use several types of correlated wavefunction approaches, variational, diffusion and reptation methods, large-scale optimization methods for wavefunctions and enables to calculate energy differences such as cohesion, electronic gaps, but also densities and other properties, using multiple runs one can obtain equations of state for given structures and beyond. Our codes use efficient numerical and Monte Carlo strategies (high accuracy numerical orbitals, multi-reference wave functions, highly accurate correlation factors, pairing orbitals, force biased and correlated sampling Monte Carlo), are robustly parallelized and enable to run on tens of thousands cores very efficiently. Our demonstration applications were focused on the challenging research problems in several fields of materials science such as transition metal solids. We note that our study of FeO solid was the first QMC calculation of transition metal oxides at high pressures.« less

Quantum Dynamics in Biological Systems

NASA Astrophysics Data System (ADS)

Shim, Sangwoo

In the first part of this dissertation, recent efforts to understand quantum mechanical effects in biological systems are discussed. Especially, long-lived quantum coherences observed during the electronic energy transfer process in the Fenna-Matthews-Olson complex at physiological condition are studied extensively using theories of open quantum systems. In addition to the usual master equation based approaches, the effect of the protein structure is investigated in atomistic detail through the combined application of quantum chemistry and molecular dynamics simulations. To evaluate the thermalized reduced density matrix, a path-integral Monte Carlo method with a novel importance sampling approach is developed for excitons coupled to an arbitrary phonon bath at a finite temperature. In the second part of the thesis, simulations of molecular systems and applications to vibrational spectra are discussed. First, the quantum dynamics of a molecule is simulated by combining semiclassical initial value representation and density funcitonal theory with analytic derivatives. A computationally-tractable approximation to the sum-of-states formalism of Raman spectra is subsequently discussed.

Why are para-hydrogen clusters superfluid? A quantum theorem of corresponding states study.

PubMed

Sevryuk, Mikhail B; Toennies, J Peter; Ceperley, David M

2010-08-14

The quantum theorem of corresponding states is applied to N=13 and N=26 cold quantum fluid clusters to establish where para-hydrogen clusters lie in relation to more and less quantum delocalized systems. Path integral Monte Carlo calculations of the energies, densities, radial and pair distributions, and superfluid fractions are reported at T=0.5 K for a Lennard-Jones (LJ) (12,6) potential using six different de Boer parameters including the accepted value for hydrogen. The results indicate that the hydrogen clusters are on the borderline to being a nonsuperfluid solid but that the molecules are sufficiently delocalized to be superfluid. A general phase diagram for the total and kinetic energies of LJ (12,6) clusters encompassing all sizes from N=2 to N=infinity and for the entire range of de Boer parameters is presented. Finally the limiting de Boer parameters for quantum delocalization induced unbinding ("quantum unbinding") are estimated and the new results are found to agree with previous calculations for the bulk and smaller clusters.

Abinitio powder x-ray diffraction and PIXEL energy calculations on thiophene derived 1,4 dihydropyridine

DOE Office of Scientific and Technical Information (OSTI.GOV)

Karthikeyan, N., E-mail: karthin10@gmail.com; Sivakumar, K.; Pachamuthu, M. P.

We focus on the application of powder diffraction data to get abinitio crystal structure determination of thiophene derived 1,4 DHP prepared by cyclocondensation method using solid catalyst. Crystal structure of the compound has been solved by direct-space approach on Monte Carlo search in parallel tempering mode using FOX program. Initial atomic coordinates were derived using Gaussian 09W quantum chemistry software in semi-empirical approach and Rietveld refinement was carried out using GSAS program. The crystal structure of the compound is stabilized by one N-H…O and three C-H…O hydrogen bonds. PIXEL lattice energy calculation was carried out to understand the physical naturemore » of intermolecular interactions in the crystal packing, on which the total lattice energy is contributed into Columbic, polarization, dispersion, and repulsion energies.« less

Effective spin physics in two-dimensional cavity QED arrays

NASA Astrophysics Data System (ADS)

Minář, Jiří; Güneş Söyler, Şebnem; Rotondo, Pietro; Lesanovsky, Igor

2017-06-01

We investigate a strongly correlated system of light and matter in two-dimensional cavity arrays. We formulate a multimode Tavis-Cummings (TC) Hamiltonian for two-level atoms coupled to cavity modes and driven by an external laser field which reduces to an effective spin Hamiltonian in the dispersive regime. In one-dimension we provide an exact analytical solution. In two-dimensions, we perform mean-field study and large scale quantum Monte Carlo simulations of both the TC and the effective spin models. We discuss the phase diagram and the parameter regime which gives rise to frustrated interactions between the spins. We provide a quantitative description of the phase transitions and correlation properties featured by the system and we discuss graph-theoretical properties of the ground states in terms of graph colourings using Pólya’s enumeration theorem.

Multiscale atomistic simulation of metal-oxygen surface interactions: Methodological development, theoretical investigation, and correlation with experiment

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yang, Judith C.

The purpose of this grant is to develop the multi-scale theoretical methods to describe the nanoscale oxidation of metal thin films, as the PI (Yang) extensive previous experience in the experimental elucidation of the initial stages of Cu oxidation by primarily in situ transmission electron microscopy methods. Through the use and development of computational tools at varying length (and time) scales, from atomistic quantum mechanical calculation, force field mesoscale simulations, to large scale Kinetic Monte Carlo (KMC) modeling, the fundamental underpinings of the initial stages of Cu oxidation have been elucidated. The development of computational modeling tools allows for acceleratedmore » materials discovery. The theoretical tools developed from this program impact a wide range of technologies that depend on surface reactions, including corrosion, catalysis, and nanomaterials fabrication.« less

Methods for modeling non-equilibrium degenerate statistics and quantum-confined scattering in 3D ensemble Monte Carlo transport simulations

NASA Astrophysics Data System (ADS)

Crum, Dax M.; Valsaraj, Amithraj; David, John K.; Register, Leonard F.; Banerjee, Sanjay K.

2016-12-01

Particle-based ensemble semi-classical Monte Carlo (MC) methods employ quantum corrections (QCs) to address quantum confinement and degenerate carrier populations to model tomorrow's ultra-scaled metal-oxide-semiconductor-field-effect-transistors. Here, we present the most complete treatment of quantum confinement and carrier degeneracy effects in a three-dimensional (3D) MC device simulator to date, and illustrate their significance through simulation of n-channel Si and III-V FinFETs. Original contributions include our treatment of far-from-equilibrium degenerate statistics and QC-based modeling of surface-roughness scattering, as well as considering quantum-confined phonon and ionized-impurity scattering in 3D. Typical MC simulations approximate degenerate carrier populations as Fermi distributions to model the Pauli-blocking (PB) of scattering to occupied final states. To allow for increasingly far-from-equilibrium non-Fermi carrier distributions in ultra-scaled and III-V devices, we instead generate the final-state occupation probabilities used for PB by sampling the local carrier populations as function of energy and energy valley. This process is aided by the use of fractional carriers or sub-carriers, which minimizes classical carrier-carrier scattering intrinsically incompatible with degenerate statistics. Quantum-confinement effects are addressed through quantum-correction potentials (QCPs) generated from coupled Schrödinger-Poisson solvers, as commonly done. However, we use these valley- and orientation-dependent QCPs not just to redistribute carriers in real space, or even among energy valleys, but also to calculate confinement-dependent phonon, ionized-impurity, and surface-roughness scattering rates. FinFET simulations are used to illustrate the contributions of each of these QCs. Collectively, these quantum effects can substantially reduce and even eliminate otherwise expected benefits of considered In0.53Ga0.47 As FinFETs over otherwise identical Si FinFETs despite higher thermal velocities in In0.53Ga0.47 As. It also may be possible to extend these basic uses of QCPs, however calculated, to still more computationally efficient drift-diffusion and hydrodynamic simulations, and the basic concepts even to compact device modeling.

A DMFT+CTQMC Investigation of Strange Metallicity in Local Quantum Critical Scenario

NASA Astrophysics Data System (ADS)

Acharya, Swagata; Laad, M. S.; Taraphder, A.

2016-10-01

“Strange” metallicity is now a pseudonym for a novel metallic state exhibiting anomalous infra-red (branch-cut) continuum features in one- and two-particle responses. Here, we employ dynamical mean-field theory (DMFT) using low-temperature continuous-time- quantum Monte-Carlo (CTQMC) solver for an extended periodic Anderson model (EPAM) model to investigate unusual magnetic fluctuations in the strange metal. We show how extinction of Landau quasiparticles in the orbital selective Mott phase (OSMP) leads to (i) qualitative explication of strange transport features and (ii) anomalous quantum critical magnetic fluctuations due to critical liquid-like features in dynamical spin fluctuations, in excellent accord with data in some f-electron systems.

Time-of-Flight Measurements as a Possible Method to Observe Anyonic Statistics

NASA Astrophysics Data System (ADS)

Umucalılar, R. O.; Macaluso, E.; Comparin, T.; Carusotto, I.

2018-06-01

We propose a standard time-of-flight experiment as a method for observing the anyonic statistics of quasiholes in a fractional quantum Hall state of ultracold atoms. The quasihole states can be stably prepared by pinning the quasiholes with localized potentials and a measurement of the mean square radius of the freely expanding cloud, which is related to the average total angular momentum of the initial state, offers direct signatures of the statistical phase. Our proposed method is validated by Monte Carlo calculations for ν =1 /2 and 1 /3 fractional quantum Hall liquids containing a realistic number of particles. Extensions to quantum Hall liquids of light and to non-Abelian anyons are briefly discussed.

Are hot charge transfer states the primary cause of efficient free-charge generation in polymer:fullerene organic photovoltaic devices? A kinetic Monte Carlo study.

PubMed

Jones, Matthew L; Dyer, Reesha; Clarke, Nigel; Groves, Chris

2014-10-14

Kinetic Monte Carlo simulations are used to examine the effect of high-energy, 'hot' delocalised charge transfer (HCT) states for donor:acceptor and mixed:aggregate blends, the latter relating to polymer:fullerene photovoltaic devices. Increased fullerene aggregation is shown to enhance charge generation and short-circuit device current - largely due to the increased production of HCT states at the aggregate interface. However, the instances where HCT states are predicted to give internal quantum efficiencies in the region of 50% do not correspond to HCT delocalisation or electron mobility measured in experiments. These data therefore suggest that HCT states are not the primary cause of high quantum efficiencies in some polymer:fullerene OPVs. Instead it is argued that HCT states are responsible for the fast charge generation seen in spectroscopy, but that regional variation in energy levels are the cause of long-term, efficient free-charge generation.

Characterizing the three-orbital Hubbard model with determinant quantum Monte Carlo

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kung, Y. F.; Chen, C. -C.; Wang, Yao

Here, we characterize the three-orbital Hubbard model using state-of-the-art determinant quantum Monte Carlo (DQMC) simulations with parameters relevant to the cuprate high-temperature superconductors. The simulations find that doped holes preferentially reside on oxygen orbitals and that the (π,π) antiferromagnetic ordering vector dominates in the vicinity of the undoped system, as known from experiments. The orbitally-resolved spectral functions agree well with photoemission spectroscopy studies and enable identification of orbital content in the bands. A comparison of DQMC results with exact diagonalization and cluster perturbation theory studies elucidates how these different numerical techniques complement one another to produce a more complete understandingmore » of the model and the cuprates. Interestingly, our DQMC simulations predict a charge-transfer gap that is significantly smaller than the direct (optical) gap measured in experiment. Most likely, it corresponds to the indirect gap that has recently been suggested to be on the order of 0.8 eV, and demonstrates the subtlety in identifying charge gaps.« less

Characterizing the three-orbital Hubbard model with determinant quantum Monte Carlo

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kung, Y. F.; Chen, C. -C.; Wang, Yao

We characterize the three-orbital Hubbard model using state-of-the-art determinant quantum Monte Carlo (DQMC) simulations with parameters relevant to the cuprate high-temperature superconductors. The simulations find that doped holes preferentially reside on oxygen orbitals and that the (π,π) antiferromagnetic ordering vector dominates in the vicinity of the undoped system, as known from experiments. The orbitally-resolved spectral functions agree well with photoemission spectroscopy studies and enable identification of orbital content in the bands. A comparison of DQMC results with exact diagonalization and cluster perturbation theory studies elucidates how these different numerical techniques complement one another to produce a more complete understanding ofmore » the model and the cuprates. Interestingly, our DQMC simulations predict a charge-transfer gap that is significantly smaller than the direct (optical) gap measured in experiment. Most likely, it corresponds to the indirect gap that has recently been suggested to be on the order of 0.8 eV, and demonstrates the subtlety in identifying charge gaps.« less

Characterizing the three-orbital Hubbard model with determinant quantum Monte Carlo

DOE PAGES

Kung, Y. F.; Chen, C. -C.; Wang, Yao; ...

2016-04-29

Here, we characterize the three-orbital Hubbard model using state-of-the-art determinant quantum Monte Carlo (DQMC) simulations with parameters relevant to the cuprate high-temperature superconductors. The simulations find that doped holes preferentially reside on oxygen orbitals and that the (π,π) antiferromagnetic ordering vector dominates in the vicinity of the undoped system, as known from experiments. The orbitally-resolved spectral functions agree well with photoemission spectroscopy studies and enable identification of orbital content in the bands. A comparison of DQMC results with exact diagonalization and cluster perturbation theory studies elucidates how these different numerical techniques complement one another to produce a more complete understandingmore » of the model and the cuprates. Interestingly, our DQMC simulations predict a charge-transfer gap that is significantly smaller than the direct (optical) gap measured in experiment. Most likely, it corresponds to the indirect gap that has recently been suggested to be on the order of 0.8 eV, and demonstrates the subtlety in identifying charge gaps.« less

Characterizing the three-orbital Hubbard model with determinant quantum Monte Carlo

NASA Astrophysics Data System (ADS)

Kung, Y. F.; Chen, C.-C.; Wang, Yao; Huang, E. W.; Nowadnick, E. A.; Moritz, B.; Scalettar, R. T.; Johnston, S.; Devereaux, T. P.

2016-04-01

We characterize the three-orbital Hubbard model using state-of-the-art determinant quantum Monte Carlo (DQMC) simulations with parameters relevant to the cuprate high-temperature superconductors. The simulations find that doped holes preferentially reside on oxygen orbitals and that the (π ,π ) antiferromagnetic ordering vector dominates in the vicinity of the undoped system, as known from experiments. The orbitally-resolved spectral functions agree well with photoemission spectroscopy studies and enable identification of orbital content in the bands. A comparison of DQMC results with exact diagonalization and cluster perturbation theory studies elucidates how these different numerical techniques complement one another to produce a more complete understanding of the model and the cuprates. Interestingly, our DQMC simulations predict a charge-transfer gap that is significantly smaller than the direct (optical) gap measured in experiment. Most likely, it corresponds to the indirect gap that has recently been suggested to be on the order of 0.8 eV, and demonstrates the subtlety in identifying charge gaps.

Schwarzschild radius from Monte Carlo calculation of the Wilson loop in supersymmetric matrix quantum mechanics.

PubMed

Hanada, Masanori; Miwa, Akitsugu; Nishimura, Jun; Takeuchi, Shingo

2009-05-08

In the string-gauge duality it is important to understand how the space-time geometry is encoded in gauge theory observables. We address this issue in the case of the D0-brane system at finite temperature T. Based on the duality, the temporal Wilson loop W in gauge theory is expected to contain the information of the Schwarzschild radius RSch of the dual black hole geometry as log(W)=RSch/(2pialpha'T). This translates to the power-law behavior log(W)=1.89(T/lambda 1/3)-3/5, where lambda is the 't Hooft coupling constant. We calculate the Wilson loop on the gauge theory side in the strongly coupled regime by performing Monte Carlo simulations of supersymmetric matrix quantum mechanics with 16 supercharges. The results reproduce the expected power-law behavior up to a constant shift, which is explainable as alpha' corrections on the gravity side. Our conclusion also demonstrates manifestly the fuzzball picture of black holes.

Neutron monitor generated data distributions in quantum variational Monte Carlo

NASA Astrophysics Data System (ADS)

Kussainov, A. S.; Pya, N.

2016-08-01

We have assessed the potential applications of the neutron monitor hardware as random number generator for normal and uniform distributions. The data tables from the acquisition channels with no extreme changes in the signal level were chosen as the retrospective model. The stochastic component was extracted by fitting the raw data with splines and then subtracting the fit. Scaling the extracted data to zero mean and variance of one is sufficient to obtain a stable standard normal random variate. Distributions under consideration pass all available normality tests. Inverse transform sampling is suggested to use as a source of the uniform random numbers. Variational Monte Carlo method for quantum harmonic oscillator was used to test the quality of our random numbers. If the data delivery rate is of importance and the conventional one minute resolution neutron count is insufficient, we could always settle for an efficient seed generator to feed into the faster algorithmic random number generator or create a buffer.

Quantum Monte Carlo Simulation of condensed van der Waals Systems

NASA Astrophysics Data System (ADS)

Benali, Anouar; Shulenburger, Luke; Romero, Nichols A.; Kim, Jeongnim; Anatole von Lilienfeld, O.

2012-02-01

Van der Waals forces are as ubiquitous as infamous. While post-Hartree-Fock methods enable accurate estimates of these forces in molecules and clusters, they remain elusive for dealing with many-electron condensed phase systems. We present Quantum Monte Carlo [1,2] results for condensed van der Waals systems. Interatomic many-body contributions to cohesive energies and bulk modulus will be discussed. Numerical evidence is presented for crystals of rare gas atoms, and compared to experiments and methods [3]. Sandia National Laboratories is a multiprogram laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. DoE's National Nuclear Security Administration under Contract No. DE-AC04-94AL85000.[4pt] [1] J. Kim, K. Esler, J. McMinis and D. Ceperley, SciDAC 2010, J. of Physics: Conference series, Chattanooga, Tennessee, July 11 2011 [0pt] [2] QMCPACK simulation suite, http://qmcpack.cmscc.org (unpublished)[0pt] [3] O. A. von Lillienfeld and A. Tkatchenko, J. Chem. Phys. 132 234109 (2010)

Quantum Monte Carlo study of the phase diagram of solid molecular hydrogen at extreme pressures

PubMed Central

Drummond, N. D.; Monserrat, Bartomeu; Lloyd-Williams, Jonathan H.; Ríos, P. López; Pickard, Chris J.; Needs, R. J.

2015-01-01

Establishing the phase diagram of hydrogen is a major challenge for experimental and theoretical physics. Experiment alone cannot establish the atomic structure of solid hydrogen at high pressure, because hydrogen scatters X-rays only weakly. Instead, our understanding of the atomic structure is largely based on density functional theory (DFT). By comparing Raman spectra for low-energy structures found in DFT searches with experimental spectra, candidate atomic structures have been identified for each experimentally observed phase. Unfortunately, DFT predicts a metallic structure to be energetically favoured at a broad range of pressures up to 400 GPa, where it is known experimentally that hydrogen is non-metallic. Here we show that more advanced theoretical methods (diffusion quantum Monte Carlo calculations) find the metallic structure to be uncompetitive, and predict a phase diagram in reasonable agreement with experiment. This greatly strengthens the claim that the candidate atomic structures accurately model the experimentally observed phases. PMID:26215251

Auxiliary-field-based trial wave functions in quantum Monte Carlo calculations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chang, Chia -Chen; Rubenstein, Brenda M.; Morales, Miguel A.

2016-12-19

Quantum Monte Carlo (QMC) algorithms have long relied on Jastrow factors to incorporate dynamic correlation into trial wave functions. While Jastrow-type wave functions have been widely employed in real-space algorithms, they have seen limited use in second-quantized QMC methods, particularly in projection methods that involve a stochastic evolution of the wave function in imaginary time. Here we propose a scheme for generating Jastrow-type correlated trial wave functions for auxiliary-field QMC methods. The method is based on decoupling the two-body Jastrow into one-body projectors coupled to auxiliary fields, which then operate on a single determinant to produce a multideterminant trial wavemore » function. We demonstrate that intelligent sampling of the most significant determinants in this expansion can produce compact trial wave functions that reduce errors in the calculated energies. Lastly, our technique may be readily generalized to accommodate a wide range of two-body Jastrow factors and applied to a variety of model and chemical systems.« less

Ab Initio Quantum Monte Carlo Simulation of the Warm Dense Electron Gas in the Thermodynamic Limit

DOE PAGES

Dornheim, Tobias; Groth, Simon; Sjostrom, Travis; ...

2016-10-07

Here we perform ab initio quantum Monte Carlo (QMC) simulations of the warm dense uniform electron gas in the thermodynamic limit. By combining QMC data with the linear response theory, we are able to remove finite-size errors from the potential energy over the substantial parts of the warm dense regime, overcoming the deficiencies of the existing finite-size corrections by Brown et al. [Phys. Rev. Lett. 110, 146405 (2013)]. Extensive new QMC results for up to N = 1000 electrons enable us to compute the potential energy V and the exchange-correlation free energy F xc of the macroscopic electron gas withmore » an unprecedented accuracy of | Δ V | / | V | , | Δ F xc | / | F | xc ~ 10 $-$3. Finally, a comparison of our new data to the recent parametrization of F xc by Karasiev et al. [Phys. Rev. Lett. 112, 076403 (2014)] reveals significant deviations to the latter.« less

Improving the efficiency of quantum hash function by dense coding of coin operators in discrete-time quantum walk

NASA Astrophysics Data System (ADS)

Yang, YuGuang; Zhang, YuChen; Xu, Gang; Chen, XiuBo; Zhou, Yi-Hua; Shi, WeiMin

2018-03-01

Li et al. first proposed a quantum hash function (QHF) in a quantum-walk architecture. In their scheme, two two-particle interactions, i.e., I interaction and π-phase interaction are introduced and the choice of I or π-phase interactions at each iteration depends on a message bit. In this paper, we propose an efficient QHF by dense coding of coin operators in discrete-time quantum walk. Compared with existing QHFs, our protocol has the following advantages: the efficiency of the QHF can be doubled and even more; only one particle is enough and two-particle interactions are unnecessary so that quantum resources are saved. It is a clue to apply the dense coding technique to quantum cryptographic protocols, especially to the applications with restricted quantum resources.

QuTiP: An open-source Python framework for the dynamics of open quantum systems

NASA Astrophysics Data System (ADS)

Johansson, J. R.; Nation, P. D.; Nori, Franco

2012-08-01

We present an object-oriented open-source framework for solving the dynamics of open quantum systems written in Python. Arbitrary Hamiltonians, including time-dependent systems, may be built up from operators and states defined by a quantum object class, and then passed on to a choice of master equation or Monte Carlo solvers. We give an overview of the basic structure for the framework before detailing the numerical simulation of open system dynamics. Several examples are given to illustrate the build up to a complete calculation. Finally, we measure the performance of our library against that of current implementations. The framework described here is particularly well suited to the fields of quantum optics, superconducting circuit devices, nanomechanics, and trapped ions, while also being ideal for use in classroom instruction. Catalogue identifier: AEMB_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEMB_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public License, version 3 No. of lines in distributed program, including test data, etc.: 16 482 No. of bytes in distributed program, including test data, etc.: 213 438 Distribution format: tar.gz Programming language: Python Computer: i386, x86-64 Operating system: Linux, Mac OSX, Windows RAM: 2+ Gigabytes Classification: 7 External routines: NumPy (http://numpy.scipy.org/), SciPy (http://www.scipy.org/), Matplotlib (http://matplotlib.sourceforge.net/) Nature of problem: Dynamics of open quantum systems. Solution method: Numerical solutions to Lindblad master equation or Monte Carlo wave function method. Restrictions: Problems must meet the criteria for using the master equation in Lindblad form. Running time: A few seconds up to several tens of minutes, depending on size of underlying Hilbert space.

Non-Equilibrium Dynamics with Quantum Monte Carlo

NASA Astrophysics Data System (ADS)

Dong, Qiaoyuan

This work is motivated by the fact that the investigation of non-equilibrium phenomena in strongly correlated electron systems has developed into one of the most active and exciting branches of condensed matter physics as it provides rich new insights that could not be obtained from the study of equilibrium situations. However, a theoretical description of those phenomena is missing. Therefore, in this thesis, we develop a numerical method that can be used to study two minimal models--the Hubbard model and the Anderson impurity model with general parameter range and time dependence. We begin by introducing the theoretical framework and the general features of the Hubbard model. We then describe the dynamical mean field theory (DMFT), which was first invented by Georges in 1992. It provides a feasible way to approach strongly correlated electron systems and reduces the complexity of the calculations via a mapping of lattice models onto quantum impurity models subject to a self-consistency condition. We employ the non-equilibrium extension of DMFT and map the Hubbard model to the single impurity Anderson model (SIAM). Since the fundamental component of the DMFT method is a solver of the single impurity Anderson model, we continue with a description of the formalism to study the real-time dynamics of the impurity model staring at its thermal equilibrium state. We utilize the non-equilibrium strong-coupling perturbation theory and derive semi-analytical approximation methods such as the non-crossing approximation (NCA) and the one-crossing approximation (OCA). We then use the Quantum Monte-Carlo method (QMC) as a numerically exact method and present proper measurements of local observables, current and Green's functions. We perform simulations of the current after a quantum quench from equilibrium by rapidly applying a bias voltage in a wide range of initial temperatures. The current exhibits short equilibrium times and saturates upon the decrease of temperature at all times, indicating Kondo behavior both in the transient regime and in the steady state. However, this bare QMC solver suffers from a dynamical sign problem for long time propagations. To overcome the limitations of this bare treatment, we introduce the "Inchworm algorithm'', based on iteratively reusing the information obtained in previous steps to extend the propagation to longer times and stabilize the calculations. We show that this algorithm greatly reduces the required order for each simulation and re-scales the exponential challenge to quadratic in time. We introduce a method to compute Green's functions, spectral functions, and currents for inchworm Monte Carlo and show how systematic error assessments in real time can be obtained. We illustrate the capabilities of the algorithm with a study of the behavior of quantum impurities after an instantaneous voltage quench from a thermal equilibrium state. We conclude with the applications of the unbiased inchworm impurity solver to DMFT calculations. We employ the methods for a study of the one-band paramagnetic Hubbard model on the Bethe lattice in equilibrium, where the DMFT approximation becomes exact. We begin with a brief introduction of the Mott metal insulator phase diagram. We present the results of both real time Green's functions and spectral functions from our nonequilibrium calculations. We observe the metal-insulator crossover as the on-site interaction is increased and the formation of a quasi-particle peak as the temperature is lowered. We also illustrate the convergence of our algorithms in different aspects.

Quantum walks of interacting fermions on a cycle graph

PubMed Central

Melnikov, Alexey A.; Fedichkin, Leonid E.

2016-01-01

Quantum walks have been employed widely to develop new tools for quantum information processing recently. A natural quantum walk dynamics of interacting particles can be used to implement efficiently the universal quantum computation. In this work quantum walks of electrons on a graph are studied. The graph is composed of semiconductor quantum dots arranged in a circle. Electrons can tunnel between adjacent dots and interact via Coulomb repulsion, which leads to entanglement. Fermionic entanglement dynamics is obtained and evaluated. PMID:27681057

Monte Carlo simulation to calculate the rate of 137Cs gamma rays dispersion in gallium arsenide compound

NASA Astrophysics Data System (ADS)

Haider, F. A.; Chee, F. P.; Abu Hassan, H.; Saafie, S.

2017-01-01

Radiation effects on Gallium Arsenide (GaAs) have been tested by exposing samples to Cesium-137 (137Cs) gamma rays. Gallium Arsenide is a basic photonic material for most of the space technology communication, and, therefore, lends itself for applications where this is of concern. Monte Carlo simulations of interaction between direct ionizing radiation and GaAs structure have been performed in TRIM software, being part of SRIM 2011 programming package. An adverse results shows that energy dose does not govern the displacement of atoms and is dependent on the changes of incident angles and thickness of the GaAs target element. At certain thickness of GaAs and incident angle of 137Cs ion, the displacement damage is at its highest value. From the simulation result, it is found that if the thickness of the GaAs semiconductor material is small compared to the projected range at that particular incident energy, the energy loss in the target GaAs will be small. Hence, when the depth of semiconductor material is reduced, the range of damage in the target also decreased. However, the other factors such as quantum size effect, the energy gap between the conduction and valence band must also be taken into consideration when the dimension of the device is diminished.

Classical force field for hydrofluorocarbon molecular simulations. Application to the study of gas solubility in poly(vinylidene fluoride).

PubMed

Lachet, V; Teuler, J-M; Rousseau, B

2015-01-08

A classical all-atoms force field for molecular simulations of hydrofluorocarbons (HFCs) has been developed. Lennard-Jones force centers plus point charges are used to represent dispersion-repulsion and electrostatic interactions. Parametrization of this force field has been performed iteratively using three target properties of pentafluorobutane: the quantum energy of an isolated molecule, the dielectric constant in the liquid phase, and the compressed liquid density. The accuracy and transferability of this new force field has been demonstrated through the simulation of different thermophysical properties of several fluorinated compounds, showing significant improvements compared to existing models. This new force field has been applied to study solubilities of several gases in poly(vinylidene fluoride) (PVDF) above the melting temperature of this polymer. The solubility of CH4, CO2, H2S, H2, N2, O2, and H2O at infinite dilution has been computed using test particle insertions in the course of a NpT hybrid Monte Carlo simulation. For CH4, CO2, and their mixtures, some calculations beyond the Henry regime have also been performed using hybrid Monte Carlo simulations in the osmotic ensemble, allowing both swelling and solubility determination. An ideal mixing behavior is observed, with identical solubility coefficients in the mixtures and in pure gas systems.

Self-learning Monte Carlo with deep neural networks

NASA Astrophysics Data System (ADS)

Shen, Huitao; Liu, Junwei; Fu, Liang

2018-05-01

The self-learning Monte Carlo (SLMC) method is a general algorithm to speedup MC simulations. Its efficiency has been demonstrated in various systems by introducing an effective model to propose global moves in the configuration space. In this paper, we show that deep neural networks can be naturally incorporated into SLMC, and without any prior knowledge can learn the original model accurately and efficiently. Demonstrated in quantum impurity models, we reduce the complexity for a local update from O (β2) in Hirsch-Fye algorithm to O (β lnβ ) , which is a significant speedup especially for systems at low temperatures.

QM/MM investigation of the concentration effects on the second-order nonlinear optical responses of solutions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hidalgo Cardenuto, Marcelo, E-mail: marcelo.hidalgo@unamur.be, E-mail: benoit.champagne@unamur.be; Instituto de Física, Universidade de São Paulo, CP 66318, 05314-970 São Paulo, SP; Champagne, Benoît, E-mail: marcelo.hidalgo@unamur.be, E-mail: benoit.champagne@unamur.be

2014-12-21

A multiscale approach combining quantum mechanics (QM) and molecular mechanics methods has been employed to investigate the effects of solute-solute interactions and therefore of concentration on the first hyperpolarizability of solutions of nitrobenzene in benzene. First, spatial distributions of solute and solvent molecules are generated using Monte Carlo simulations where the intermolecular interactions are described using the Lennard-Jones potentials and Coulomb terms. Then, a reduced number of statistically-uncorrelated configurations are sampled and submitted to time-dependent Hartree-Fock calculations of the first hyperpolarizability. When only one molecule is described quantum-mechanically and is embedded in the electrostatic polarization field of the solution describedmore » by point charges, β{sub HRS} and β{sub //} as well as the depolarization ratio increase in parallel with the concentration in nitrobenzene. This effect is attributed to the increase of the polarization field associated with the presence of polar nitrobenzene molecules in the surrounding. Then, the first solvation shell is considered explicitly in the QM calculation to address solute-solute interactions effects. When the number of nitrobenzenes in the first solvation shell increases, β{sub HRS} and β{sub //} normalized to the number of nitrobenzene molecules decrease and this decrease attains roughly 50% when there are 3 nitrobenzene molecules in the first solvation shell. These drastic reductions of the first hyperpolarizability result from (partial) centro-symmetric arrangements between the nitrobenzene molecules, as supported by the relationship between β and the angle between the nitrobenzene charge transfer axes. Moreover, these β decreases originate mostly from the reduction of the dipolar β component, whereas the octupolar one is rather constant as a function of the nitrobenzene concentration.« less

Collaborative Research: Neutrinos & Nucleosynthesis in Hot Dense Matter

DOE Office of Scientific and Technical Information (OSTI.GOV)

Reddy, Sanjay

2013-09-06

It is now firmly established that neutrinos, which are copiously produced in the hot and dense core of the supernova, play a role in the supernova explosion mechanism and in the synthesis of heavy elements through a phenomena known as r-process nucleosynthesis. They are also detectable in terrestrial neutrino experiments, and serve as a probe of the extreme environment and complex dynamics encountered in the supernova. The major goal of the UW research activity relevant to this project was to calculate the neutrino interaction rates in hot and dense matter of relevance to core collapse supernova. These serve as keymore » input physics in large scale computer simulations of the supernova dynamics and nucleosynthesis being pursued at national laboratories here in the United States and by other groups in Europe and Japan. Our calculations show that neutrino production and scattering rate are altered by the nuclear interactions and that these modifications have important implications for nucleosynthesis and terrestrial neutrino detection. The calculation of neutrino rates in dense matter are difficult because nucleons in the dense matter are strongly coupled. A neutrino interacts with several nucleons and the quantum interference between scattering off different nucleons depends on the nature of correlations between them in dense matter. To describe these correlations we used analytic methods based on mean field theory and hydrodynamics, and computational methods such as Quantum Monte Carlo. We found that due to nuclear effects neutrino production rates at relevant temperatures are enhanced, and that electron neutrinos are more easily absorbed than anti-electron neutrinos in dense matter. The latter, was shown to favor synthesis of heavy neutron-rich elements in the supernova.« less

Design Issues of GaAs and AlGaAs Delta-Doped p-i-n Quantum-Well APD's

NASA Technical Reports Server (NTRS)

Wang, Yang

1994-01-01

We examine the basic design issues in the optimization of GaAs delta-doped and AlGAs delta-doped quantum-well avalanche photodiode (APD) structures using a theoretical analysis based on an ensemble Monte Carlo simulation. The devices are variations of the p-i-n doped quantum-well structure previously described in the literature. They have the same low-noise, high-gain and high-bandwidth features as the p-i-n doped quantum-well device. However, the use of delta doping provides far greater control or the doping concentrations within each stage possibly enhancing the extent to which the device can be depleted. As a result, it is expected that the proposed devices will operate at higher gain levels (at very low noise) than devices previously developed.

Quantum state transfer in double-quantum-well devices

NASA Technical Reports Server (NTRS)

Jakumeit, Jurgen; Tutt, Marcel; Pavlidis, Dimitris

1994-01-01

A Monte Carlo simulation of double-quantum-well (DQW) devices is presented in view of analyzing the quantum state transfer (QST) effect. Different structures, based on the AlGaAs/GaAs system, were simulated at 77 and 300 K and optimized in terms of electron transfer and device speed. The analysis revealed the dominant role of the impurity scattering for the QST. Different approaches were used for the optimization of QST devices and basic physical limitations were found in the electron transfer between the QWs. The maximum transfer of electrons from a high to a low mobility well was at best 20%. Negative differential resistance is hampered by the almost linear rather than threshold dependent relation of electron transfer on electric field. By optimizing the doping profile the operation frequency limit could be extended to 260 GHz.

Nexus: a modular workflow management system for quantum simulation codes

DOE PAGES

Krogel, Jaron T.

2015-08-24

The management of simulation workflows is a significant task for the individual computational researcher. Automation of the required tasks involved in simulation work can decrease the overall time to solution and reduce sources of human error. A new simulation workflow management system, Nexus, is presented to address these issues. Nexus is capable of automated job management on workstations and resources at several major supercomputing centers. Its modular design allows many quantum simulation codes to be supported within the same framework. Current support includes quantum Monte Carlo calculations with QMCPACK, density functional theory calculations with Quantum Espresso or VASP, and quantummore » chemical calculations with GAMESS. Users can compose workflows through a transparent, text-based interface, resembling the input file of a typical simulation code. A usage example is provided to illustrate the process.« less

Fast and accurate calculation of dilute quantum gas using Uehling–Uhlenbeck model equation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yano, Ryosuke, E-mail: ryosuke.yano@tokiorisk.co.jp

The Uehling–Uhlenbeck (U–U) model equation is studied for the fast and accurate calculation of a dilute quantum gas. In particular, the direct simulation Monte Carlo (DSMC) method is used to solve the U–U model equation. DSMC analysis based on the U–U model equation is expected to enable the thermalization to be accurately obtained using a small number of sample particles and the dilute quantum gas dynamics to be calculated in a practical time. Finally, the applicability of DSMC analysis based on the U–U model equation to the fast and accurate calculation of a dilute quantum gas is confirmed by calculatingmore » the viscosity coefficient of a Bose gas on the basis of the Green–Kubo expression and the shock layer of a dilute Bose gas around a cylinder.« less

Effect of three-body interactions on the zero-temperature equation of state of HCP solid 4He

NASA Astrophysics Data System (ADS)

Barnes, Ashleigh L.; Hinde, Robert J.

2017-03-01

Previous studies have pointed to the importance of three-body interactions in high density 4He solids. However the computational cost often makes it unfeasible to incorporate these interactions into the simulation of large systems. We report the implementation and evaluation of a computationally efficient perturbative treatment of three-body interactions in hexagonal close packed solid 4He utilizing the recently developed nonadditive three-body potential of Cencek et al. This study represents the first application of the Cencek three-body potential to condensed phase 4He systems. Ground state energies from quantum Monte Carlo simulations, with either fully incorporated or perturbatively treated three-body interactions, are calculated in systems with molar volumes ranging from 21.3 cm3/mol down to 2.5 cm3/mol. These energies are used to derive the zero-temperature equation of state for comparison against existing experimental and theoretical data. The equations of state derived from both perturbative and fully incorporated three-body interactions are found to be in very good agreement with one another, and reproduce the experimental pressure-volume data with significantly better accuracy than is obtained when only two-body interactions are considered. At molar volumes below approximately 4.0 cm3/mol, neither two-body nor three-body equations of state are able to accurately reproduce the experimental pressure-volume data, suggesting that below this molar volume four-body and higher many-body interactions are becoming important.

Number-squeezed and fragmented states of strongly interacting bosons in a double well

NASA Astrophysics Data System (ADS)

Corbo, Joel C.; DuBois, Jonathan L.; Whaley, K. Birgitta

2017-11-01

We present a systematic study of the phenomena of number squeezing and fragmentation for a repulsive Bose-Einstein condensate (BEC) in a three-dimensional double-well potential over a range of interaction strengths and barrier heights, including geometries that exhibit appreciable overlap in the one-body wave functions localized in the left and right wells. We compute the properties of the condensate with numerically exact, full-dimensional path-integral ground-state (PIGS) quantum Monte Carlo simulations and compare with results obtained from using two- and eight-mode truncated basis models. The truncated basis models are found to agree with the numerically exact PIGS simulations for weak interactions, but fail to correctly predict the amount of number squeezing and fragmentation exhibited by the PIGS simulations for strong interactions. We find that both number squeezing and fragmentation of the BEC show nonmonotonic behavior at large values of interaction strength a . The number squeezing shows a universal scaling with the product of number of particles and interaction strength (N a ), but no such universal behavior is found for fragmentation. Detailed analysis shows that the introduction of repulsive interactions not only suppresses number fluctuations to enhance number squeezing, but can also enhance delocalization across wells and tunneling between wells, each of which may suppress number squeezing. This results in a dynamical competition whose resolution shows a complex dependence on all three physical parameters defining the system: interaction strength, number of particles, and barrier height.

Quantum Sensors for the Generating Functional of Interacting Quantum Field Theories

NASA Astrophysics Data System (ADS)

Bermudez, A.; Aarts, G.; Müller, M.

2017-10-01

Difficult problems described in terms of interacting quantum fields evolving in real time or out of equilibrium abound in condensed-matter and high-energy physics. Addressing such problems via controlled experiments in atomic, molecular, and optical physics would be a breakthrough in the field of quantum simulations. In this work, we present a quantum-sensing protocol to measure the generating functional of an interacting quantum field theory and, with it, all the relevant information about its in- or out-of-equilibrium phenomena. Our protocol can be understood as a collective interferometric scheme based on a generalization of the notion of Schwinger sources in quantum field theories, which make it possible to probe the generating functional. We show that our scheme can be realized in crystals of trapped ions acting as analog quantum simulators of self-interacting scalar quantum field theories.

Efficient implementation of the continuous-time hybridization expansion quantum impurity solver

NASA Astrophysics Data System (ADS)

Hafermann, Hartmut; Werner, Philipp; Gull, Emanuel

2013-04-01

Strongly correlated quantum impurity problems appear in a wide variety of contexts ranging from nanoscience and surface physics to material science and the theory of strongly correlated lattice models, where they appear as auxiliary systems within dynamical mean-field theory. Accurate and unbiased solutions must usually be obtained numerically, and continuous-time quantum Monte Carlo algorithms, a family of algorithms based on the stochastic sampling of partition function expansions, perform well for such systems. With the present paper we provide an efficient and generic implementation of the hybridization expansion quantum impurity solver, based on the segment representation. We provide a complete implementation featuring most of the recently developed extensions and optimizations. Our implementation allows one to treat retarded interactions and provides generalized measurement routines based on improved estimators for the self-energy and for vertex functions. The solver is embedded in the ALPS-DMFT application package. Catalogue identifier: AEOL_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEOL_v1_0.html Program obtainable from: CPC Program Library, Queen’s University, Belfast, N. Ireland Licensing provisions: Use of the hybridization expansion impurity solvers requires citation of this paper. Use of any ALPS program requires citation of the ALPS [1] paper. No. of lines in distributed program, including test data, etc.: 650044 No. of bytes in distributed program, including test data, etc.: 20553265 Distribution format: tar.gz Programming language: C++/Python. Computer: Desktop PC, high-performance computers. Operating system: Unix, Linux, OSX, Windows. Has the code been vectorized or parallelized?: Yes, MPI parallelized. RAM: 1 GB Classification: 7.3. External routines: ALPS [1, 2, 3], BLAS [4, 5], LAPACK [6], HDF5 [7] Nature of problem: Quantum impurity models were originally introduced to describe a magnetic transition metal ion in a non-magnetic host metal. They are widely used today. In nanoscience they serve as representations of quantum dots and molecular conductors. In condensed matter physics, they are playing an increasingly important role in the description of strongly correlated electron materials, where the complicated many-body problem is mapped onto an auxiliary quantum impurity model in the context of dynamical mean-field theory, and its cluster and diagrammatic extensions. They still constitutes a non-trivial many-body problem, which takes into account the (possibly retarded) interaction between electrons occupying the impurity site. Electrons are allowed to dynamically hop on and off the impurity site, which is described by a time-dependent hybridization function. Solution method: The quantum impurity model is solved using a continuous-time quantum Monte Carlo algorithm which is based on a perturbation expansion of the partition function in the impurity-bath hybridization. Monte Carlo configurations are represented as segments on the imaginary time interval and individual terms correspond to Feynman diagrams which are stochastically sampled to all orders using a Metropolis algorithm. For a detailed review on the method, we refer the reader to [8]. Running time: 1-8 h. B. Bauer, L. D. Carr, H. G. Evertz, A. Feiguin, J. Freire, S. Fuchs, L. Gamper, J. Gukelberger, E. Gull, S. Guertler, A. Hehn, R. Igarashi, S. V. Isakov, D. Koop, P. N. Ma, P. Mates, H. Matsuo, O. Parcollet, G. Pawlowski, J. D. Picon, L. Pollet, E. Santos, V. W. Scarola, U. Schollwöck, C. Silva, B. Surer, S. Todo, S. Trebst, M. Troyer, M. L. Wall, P. Werner and S. Wessel, Journal of Statistical Mechanics: Theory and Experiment 2011, P05001 (2011). F. Alet, P. Dayal, A. Grzesik, A. Honecker, M. Körner, A. Läuchli, S. R. Manmana, I. P. McCulloch, F. Michel, R. M. Noack, G. Schmid, U. Schollwöck, F. Stöckli, S. Todo, S. Trebst, M. Troyer, P. Werner, S. Wessel, J. Phys. Soc. Japan 74S (2005) 30. A. Albuquerque, F. Alet, P. Corboz, P. Dayal, A. Feiguin, S. Fuchs, L. Gamper, E. Gull, S. Gürtler, A. Honecker, R. Igarashi, M. Körner, A. Kozhevnikov, A. Láuchli, S. Manmana, M. Matsumoto, I. McCulloch, F. Michel, R. Noack, G. Pawlowski, L. Pollet, T. Pruschke, U. Schollwöck, S. Todo, S. Trebst, M. Troyer, P. Werner and S. Wessel, J. Magn. Magn. Mater. 310, 1187 (2007), proceedings of the 17th International Conference on Magnetism The International Conference on Magnetism. C. L. Lawson, R. J. Hanson, D. R. Kincaid, and F. T. Krogh, ACM Transactions on Mathematical Software 5, 324 (1979). L. S. Blackford, J. Demmel, I. Du, G. Henry, M. Heroux, L. Kaufman, A. Lumsdaine, A. Petitet, and R. C. Whaley, ACM Trans. Math. Softw. 28, 135 (2002). E. Anderson, Z. Bai, C. Bischof, S. Blackford, J. Demmel, J. Dongarra, J. Du Croz, A. Greenbaum, S. Hammarling, A. McKenney, and D. Sorensen, LAPACK Users’ Guide, 3rd ed. (Society for Industrial and Applied Mathematics, Philadelphia, PA, 1999). The HDF Group, Hierarchical data format version 5, http://www.hdfgroup.org/HDF5 (2000-2010). E. Gull, A. J. Millis, A. I. Lichtenstein, A. N. Rubtsov, M. Troyer and P. Werner, Rev. Mod. Phys. 83, 349 (2011).

Modulated phases in a three-dimensional Maier-Saupe model with competing interactions

NASA Astrophysics Data System (ADS)

Bienzobaz, P. F.; Xu, Na; Sandvik, Anders W.

2017-07-01

This work is dedicated to the study of the discrete version of the Maier-Saupe model in the presence of competing interactions. The competition between interactions favoring different orientational ordering produces a rich phase diagram including modulated phases. Using a mean-field approach and Monte Carlo simulations, we show that the proposed model exhibits isotropic and nematic phases and also a series of modulated phases that meet at a multicritical point, a Lifshitz point. Though the Monte Carlo and mean-field phase diagrams show some quantitative disagreements, the Monte Carlo simulations corroborate the general behavior found within the mean-field approximation.

PEPSI — a Monte Carlo generator for polarized leptoproduction

NASA Astrophysics Data System (ADS)

Mankiewicz, L.; Schäfer, A.; Veltri, M.

1992-09-01

We describe PEPSI (Polarized Electron Proton Scattering Interactions), a Monte Carlo program for polarized deep inelastic leptoproduction mediated by electromagnetic interaction, and explain how to use it. The code is a modification of the LEPTO 4.3 Lund Monte Carlo for unpolarized scattering. The hard virtual gamma-parton scattering is generated according to the polarization-dependent QCD cross-section of the first order in α S. PEPSI requires the standard polarization-independent JETSET routines to simulate the fragmentation into final hadrons.

High-order Path Integral Monte Carlo methods for solving strongly correlated fermion problems

NASA Astrophysics Data System (ADS)

Chin, Siu A.

2015-03-01

In solving for the ground state of a strongly correlated many-fermion system, the conventional second-order Path Integral Monte Carlo method is plagued with the sign problem. This is due to the large number of anti-symmetric free fermion propagators that are needed to extract the square of the ground state wave function at large imaginary time. In this work, I show that optimized fourth-order Path Integral Monte Carlo methods, which uses no more than 5 free-fermion propagators, in conjunction with the use of the Hamiltonian energy estimator, can yield accurate ground state energies for quantum dots with up to 20 polarized electrons. The correlations are directly built-in and no explicit wave functions are needed. This work is supported by the Qatar National Research Fund NPRP GRANT #5-674-1-114.

Influence of hopping self-energy effects and quasiparticle degradation on the antiferromagnetic ordering in the bilayer honeycomb Hubbard model

NASA Astrophysics Data System (ADS)

Honerkamp, Carsten

2017-12-01

We study the Hubbard model on the AB-stacked bilayer honeycomb lattice with a repulsive on-site interaction U in second-order perturbation theory and in self-consistent random phase approximation. We determine the changes in the antiferromagnetic magnetic ordering tendencies due to the real and imaginary parts of the self-energy at the band crossing points. In particular, we present an estimate for the threshold value U* below which the magnetic order is endangered by the splitting of the quadratic band touching points into four Dirac points by an interaction-induced interlayer skew hopping. For most of the parameter space, however, the quasiparticle degradation by the frequency-dependence of the sublattice-diagonal self-energies and the Dirac-cone steepening are more essential for suppressing the AF ordering tendencies considerably. Our results might help to understand the energy scales obtained in renormalization group treatments of the same model and shed light on recent quantum Monte Carlo investigations about the fate of the magnetic ordering down to lower U .

Exchange Interactions on the Highest-Spin Reported Molecule: the Mixed-Valence Fe42 Complex

NASA Astrophysics Data System (ADS)

Aravena, Daniel; Venegas-Yazigi, Diego; Ruiz, Eliseo

2016-04-01

The finding of high-spin molecules that could behave as conventional magnets has been one of the main challenges in Molecular Magnetism. Here, the exchange interactions, present in the highest-spin molecule published in the literature, Fe42, have been analysed using theoretical methods based on Density Functional Theory. The system with a total spin value S = 45 is formed by 42 iron centres containing 18 high-spin FeIII ferromagnetically coupled and 24 diamagnetic low-spin FeII ions. The bridging ligands between the two paramagnetic centres are two cyanide ligands coordinated to the diamagnetic FeII cations. Calculations were performed using either small Fe4 or Fe3 models or the whole Fe42 complex, showing the presence of two different ferromagnetic couplings between the paramagnetic FeIII centres. Finally, Quantum Monte Carlo simulations for the whole system were carried out in order to compare the experimental and simulated magnetic susceptibility curves from the calculated exchange coupling constants with the experimental one. This comparison allows for the evaluation of the accuracy of different exchange-correlation functionals to reproduce such magnetic properties.

Homeotropic alignment and Förster resonance energy transfer: The way to a brighter luminescent solar concentrator

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tummeltshammer, Clemens; Taylor, Alaric; Kenyon, Anthony J.

2014-11-07

We investigate homeotropically aligned fluorophores and Förster resonance energy transfer (FRET) for luminescent solar concentrators using Monte-Carlo ray tracing. The homeotropic alignment strongly improves the trapping efficiency, while FRET circumvents the low absorption at homeotropic alignment by separating the absorption and emission processes. We predict that this design doped with two organic dye molecules can yield a 82.9% optical efficiency improvement compared to a single, arbitrarily oriented dye molecule. We also show that quantum dots are prime candidates for absorption/donor fluorophores due to their wide absorption band. The potentially strong re-absorption and low quantum yield of quantum dots is notmore » a hindrance for this design.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ma, Xiaoyao; Hall, Randall W.; Löffler, Frank

The Sign Learning Kink (SiLK) based Quantum Monte Carlo (QMC) method is used to calculate the ab initio ground state energies for multiple geometries of the H2O, N2, and F2 molecules. The method is based on Feynman’s path integral formulation of quantum mechanics and has two stages. The first stage is called the learning stage and reduces the well-known QMC minus sign problem by optimizing the linear combinations of Slater determinants which are used in the second stage, a conventional QMC simulation. The method is tested using different vector spaces and compared to the results of other quantum chemical methodsmore » and to exact diagonalization. Our findings demonstrate that the SiLK method is accurate and reduces or eliminates the minus sign problem.« less

Quantum critical charge response from higher derivatives in holography

NASA Astrophysics Data System (ADS)

Witczak-Krempa, William

2014-04-01

We extend the range of possibilities for the charge response in the quantum critical regime in 2 + 1D using holography, and compare them with field theory and recent quantum Monte Carlo results. We show that a family of (infinitely many) higher derivative terms in the gravitational bulk leads to behavior far richer than what was previously obtained. For example, we prove that the conductivity becomes unbounded, undermining previously obtained constraints. We further find a nontrivial and infinite set of theories that have a self-dual conductivity. Particle-vortex or S duality plays a key role; notably, it maps theories with a finite number of bulk terms to ones with an infinite number. Many properties, such as sum rules and stability conditions, are proven.

Error modelling of quantum Hall array resistance standards

NASA Astrophysics Data System (ADS)

Marzano, Martina; Oe, Takehiko; Ortolano, Massimo; Callegaro, Luca; Kaneko, Nobu-Hisa

2018-04-01

Quantum Hall array resistance standards (QHARSs) are integrated circuits composed of interconnected quantum Hall effect elements that allow the realization of virtually arbitrary resistance values. In recent years, techniques were presented to efficiently design QHARS networks. An open problem is that of the evaluation of the accuracy of a QHARS, which is affected by contact and wire resistances. In this work, we present a general and systematic procedure for the error modelling of QHARSs, which is based on modern circuit analysis techniques and Monte Carlo evaluation of the uncertainty. As a practical example, this method of analysis is applied to the characterization of a 1 MΩ QHARS developed by the National Metrology Institute of Japan. Software tools are provided to apply the procedure to other arrays.

Path-integral and Ornstein-Zernike study of quantum fluid structures on the crystallization line

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sesé, Luis M., E-mail: msese@ccia.uned.es

2016-03-07

Liquid neon, liquid para-hydrogen, and the quantum hard-sphere fluid are studied with path integral Monte Carlo simulations and the Ornstein-Zernike pair equation on their respective crystallization lines. The results cover the whole sets of structures in the r-space and the k-space and, for completeness, the internal energies, pressures and isothermal compressibilities. Comparison with experiment is made wherever possible, and the possibilities of establishing k-space criteria for quantum crystallization based on the path-integral centroids are discussed. In this regard, the results show that the centroid structure factor contains two significant parameters related to its main peak features (amplitude and shape) thatmore » can be useful to characterize freezing.« less

A quantum annealing architecture with all-to-all connectivity from local interactions.

PubMed

Lechner, Wolfgang; Hauke, Philipp; Zoller, Peter

2015-10-01

Quantum annealers are physical devices that aim at solving NP-complete optimization problems by exploiting quantum mechanics. The basic principle of quantum annealing is to encode the optimization problem in Ising interactions between quantum bits (qubits). A fundamental challenge in building a fully programmable quantum annealer is the competing requirements of full controllable all-to-all connectivity and the quasi-locality of the interactions between physical qubits. We present a scalable architecture with full connectivity, which can be implemented with local interactions only. The input of the optimization problem is encoded in local fields acting on an extended set of physical qubits. The output is-in the spirit of topological quantum memories-redundantly encoded in the physical qubits, resulting in an intrinsic fault tolerance. Our model can be understood as a lattice gauge theory, where long-range interactions are mediated by gauge constraints. The architecture can be realized on various platforms with local controllability, including superconducting qubits, NV-centers, quantum dots, and atomic systems.

A quantum annealing architecture with all-to-all connectivity from local interactions

PubMed Central

Lechner, Wolfgang; Hauke, Philipp; Zoller, Peter

2015-01-01

Quantum annealers are physical devices that aim at solving NP-complete optimization problems by exploiting quantum mechanics. The basic principle of quantum annealing is to encode the optimization problem in Ising interactions between quantum bits (qubits). A fundamental challenge in building a fully programmable quantum annealer is the competing requirements of full controllable all-to-all connectivity and the quasi-locality of the interactions between physical qubits. We present a scalable architecture with full connectivity, which can be implemented with local interactions only. The input of the optimization problem is encoded in local fields acting on an extended set of physical qubits. The output is—in the spirit of topological quantum memories—redundantly encoded in the physical qubits, resulting in an intrinsic fault tolerance. Our model can be understood as a lattice gauge theory, where long-range interactions are mediated by gauge constraints. The architecture can be realized on various platforms with local controllability, including superconducting qubits, NV-centers, quantum dots, and atomic systems. PMID:26601316

Monte Carlo: in the beginning and some great expectations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Metropolis, N.

1985-01-01

The central theme will be on the historical setting and origins of the Monte Carlo Method. The scene was post-war Los Alamos Scientific Laboratory. There was an inevitability about the Monte Carlo Event: the ENIAC had recently enjoyed its meteoric rise (on a classified Los Alamos problem); Stan Ulam had returned to Los Alamos; John von Neumann was a frequent visitor. Techniques, algorithms, and applications developed rapidly at Los Alamos. Soon, the fascination of the Method reached wider horizons. The first paper was submitted for publication in the spring of 1949. In the summer of 1949, the first open conferencemore » was held at the University of California at Los Angeles. Of some interst perhaps is an account of Fermi's earlier, independent application in neutron moderation studies while at the University of Rome. The quantum leap expected with the advent of massively parallel processors will provide stimuli for very ambitious applications of the Monte Carlo Method in disciplines ranging from field theories to cosmology, including more realistic models in the neurosciences. A structure of multi-instruction sets for parallel processing is ideally suited for the Monte Carlo approach. One may even hope for a modest hardening of the soft sciences.« less

Overcoming correlation fluctuations in two-photon interference experiments with differently bright and independently blinking remote quantum emitters

NASA Astrophysics Data System (ADS)

Weber, Jonas H.; Kettler, Jan; Vural, Hüseyin; Müller, Markus; Maisch, Julian; Jetter, Michael; Portalupi, Simone L.; Michler, Peter

2018-05-01

As a fundamental building block for quantum computation and communication protocols, the correct verification of the two-photon interference (TPI) contrast between two independent quantum light sources is of utmost importance. Here, we experimentally demonstrate how frequently present blinking dynamics and changes in emitter brightness critically affect the Hong-Ou-Mandel-type (HOM) correlation histograms of remote TPI experiments measured via the commonly utilized setup configuration. We further exploit this qualitative and quantitative explanation of the observed correlation dynamics to establish an alternative interferometer configuration, which is overcoming the discussed temporal fluctuations, giving rise to an error-free determination of the remote TPI visibility. We prove full knowledge of the obtained correlation by reproducing the measured correlation statistics via Monte Carlo simulations. As an exemplary system, we make use of two pairs of remote semiconductor quantum dots; however, the same conclusions apply for TPI experiments with flying qubits from any kind of remote solid-state quantum emitters.

Proposal for the detection of magnetic monopoles in spin ice via nanoscale magnetometry

NASA Astrophysics Data System (ADS)

Kirschner, Franziska K. K.; Flicker, Felix; Yacoby, Amir; Yao, Norman Y.; Blundell, Stephen J.

2018-04-01

We present a proposal for applying nanoscale magnetometry to the search for magnetic monopoles in the spin ice materials holmium and dysprosium titanate. Employing Monte Carlo simulations of the dipolar spin ice model, we find that when cooled to below 1.5 K these materials exhibit a sufficiently low monopole density to enable the direct observation of magnetic fields from individual monopoles. At these temperatures we demonstrate that noise spectroscopy can capture the intrinsic fluctuations associated with monopole dynamics, allowing one to isolate the qualitative effects associated with both the Coulomb interaction between monopoles and the topological constraints implied by Dirac strings. We describe in detail three different nanoscale magnetometry platforms (muon spin rotation, nitrogen-vacancy defects, and nanoscale arrays of superconducting quantum interference devices) that can be used to detect monopoles in these experiments and analyze the advantages of each.

Magnetic properties of the honeycomb oxide Na 2 Co 2 TeO 6

DOE PAGES

Lefrançois, E.; Songvilay, M.; Robert, J.; ...

2016-12-14

We have studied the magnetic properties of Na 2 Co 2 TeO 6 , which features a honeycomb lattice of magnetic Co 2 + ions, through macroscopic characterization and neutron diffraction on a powder sample. We also show that this material orders in a zigzag antiferromagnetic structure. Additionally by allowing a linear magnetoelectric coupling, this magnetic arrangement displays very peculiar spatial magnetic correlations, larger in the honeycomb planes than between the planes, which do not evolve with the temperature. We have investigated this behavior by classical Monte Carlo calculations using the J 1 - J 2 - Jmore » 3 model on a honeycomb lattice with a small interplane interaction. Furthermore, our model reproduces the experimental neutron structure factor, although its absence of temperature evolution must be due to additional ingredients, such as chemical disorder or quantum fluctuations enhanced by the proximity to a phase boundary.« less

Doping dependence of ordered phases and emergent quasiparticles in the doped Hubbard-Holstein model

DOE PAGES

Mendl, C. B.; Nowadnick, E. A.; Huang, E. W.; ...

2017-11-15

Here, we present determinant quantum Monte Carlo simulations of the hole-doped single-band Hubbard-Holstein model on a square lattice, to investigate how quasiparticles emerge when doping a Mott insulator (MI) or a Peierls insulator (PI). The MI regime at large Hubbard interaction U and small relative e-ph coupling strength λ is quickly suppressed upon doping, by drawing spectral weight from the upper Hubbard band and shifting the lower Hubbard band towards the Fermi level, leading to a metallic state with emergent quasiparticles at the Fermi level. On the other hand, the PI regime at large λ and small U persists outmore » to relatively high doping levels. We study the evolution of the d-wave superconducting susceptibility with doping, and find that it increases with lowering temperature in a regime of intermediate values of U and λ.« less

Multifractal analysis of charged particle distributions using horizontal visibility graph and sandbox algorithm

NASA Astrophysics Data System (ADS)

Mali, P.; Mukhopadhyay, A.; Manna, S. K.; Haldar, P. K.; Singh, G.

2017-03-01

Horizontal visibility graphs (HVGs) and the sandbox (SB) algorithm usually applied for multifractal characterization of complex network systems that are converted from time series measurements, are used to characterize the fluctuations in pseudorapidity densities of singly charged particles produced in high-energy nucleus-nucleus collisions. Besides obtaining the degree distribution associated with event-wise pseudorapidity distributions, the common set of observables, typical of any multifractality measurement, are studied in 16O-Ag/Br and 32S-Ag/Br interactions, each at an incident laboratory energy of 200 GeV/nucleon. For a better understanding, we systematically compare the experiment with a Monte Carlo model simulation based on the Ultra-relativistic Quantum Molecular Dynamics (UrQMD). Our results suggest that the HVG-SB technique is an efficient tool that can characterize multifractality in multiparticle emission data, and in some cases, it is even superior to other methods more commonly used in this regard.

Effects of geometrical frustration on ferromagnetism in the Hubbard model on the generalised Shastry-Sutherland lattice

NASA Astrophysics Data System (ADS)

Farkašovský, Pavol

2018-05-01

The small-cluster exact-diagonalization calculations and the projector quantum Monte Carlo method are used to examine the competing effects of geometrical frustration and interaction on ferromagnetism in the Hubbard model on the generalised Shastry-Sutherland lattice. It is shown that the geometrical frustration stabilizes the ferromagnetic state at high electron concentrations ( n ≳ 7/4), where strong correlations between ferromagnetism and the shape of the noninteracting density of states are observed. In particular, it is found that ferromagnetism is stabilized for these values of frustration parameters, which lead to the single-peaked noninterating density of states at the band edge. Once, two or more peaks appear in the noninteracting density of states at the band edge the ferromagnetic state is suppressed. This opens a new route towards the understanding of ferromagnetism in strongly correlated systems.

Nuclear Computational Low Energy Initiative (NUCLEI)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Reddy, Sanjay K.

This is the final report for University of Washington for the NUCLEI SciDAC-3. The NUCLEI -project, as defined by the scope of work, will develop, implement and run codes for large-scale computations of many topics in low-energy nuclear physics. Physics to be studied include the properties of nuclei and nuclear decays, nuclear structure and reactions, and the properties of nuclear matter. The computational techniques to be used include Quantum Monte Carlo, Configuration Interaction, Coupled Cluster, and Density Functional methods. The research program will emphasize areas of high interest to current and possible future DOE nuclear physics facilities, including ATLAS andmore » FRIB (nuclear structure and reactions, and nuclear astrophysics), TJNAF (neutron distributions in nuclei, few body systems, and electroweak processes), NIF (thermonuclear reactions), MAJORANA and FNPB (neutrino-less double-beta decay and physics beyond the Standard Model), and LANSCE (fission studies).« less

Stiff self-interacting strings at high temperature QCD

NASA Astrophysics Data System (ADS)

S Bakry, A.; Chen, X.; Deliyergiyev, M.; Galal, A.; Khalaf, A.; M Pengming, P.

2018-03-01

We investigate the implications of Nambu-Goto (NG), Lüscher Weisz (LW) and Polyakov-Kleinert (PK) effective string actions for the Casimir energy and the width of the quantum delocalization of the string in 4-dim pure SU(3) Yang-Mills lattice gauge theory. At a temperature closer to the critical point T/Tc=0.9, we found that the next to leading-order (NLO) contributions from the expansion of the NG string in addition to the boundary terms in LW action to decrease the deviations from the lattice data in the intermediate distance scales for both the quark-antiquark QQ̅ potential and broadening of the color tube compared to the free string approximation. We conjecture possible stiffness of the QCD string through studying the effects of extrinsic curvature term in PK action and find a good fitting behavior for the lattice Monte-Carlo data at both long and intermediate quark separations regions.

Bose polaron problem: Effect of mass imbalance on binding energy

NASA Astrophysics Data System (ADS)

Ardila, L. A. Peña; Giorgini, S.

2016-12-01

By means of quantum Monte Carlo methods we calculate the binding energy of an impurity immersed in a Bose-Einstein condensate at T =0 . The focus is on the attractive branch of the Bose polaron and on the role played by the mass imbalance between the impurity and the surrounding particles. For an impurity resonantly coupled to the bath, we investigate the dependence of the binding energy on the mass ratio and on the interaction strength within the medium. In particular, we determine the equation of state in the case of a static (infinite mass) impurity, where three-body correlations are irrelevant and the result is expected to be a universal function of the gas parameter. For the mass ratio corresponding to 40K impurities in a gas of 87Rb atoms, we provide an explicit comparison with the experimental findings of a recent study carried out at JILA.

Competing phases, phase separation, and coexistence in the extended one-dimensional bosonic Hubbard model

DOE PAGES

Batrouni, G. G.; Rousseau, V. G.; Scalettar, R. T.; ...

2014-11-17

Here, we study the phase diagram of the one-dimensional bosonic Hubbard model with contact (U) and near neighbor (V ) interactions focusing on the gapped Haldane insulating (HI) phase which is characterized by an exotic nonlocal order parameter. The parameter regime (U, V and μ) where this phase exists and how it competes with other phases such as the supersolid (SS) phase, is incompletely understood. We use the Stochastic Green Function quantum Monte Carlo algorithm as well as the density matrix renormalization group to map out the phase diagram. The HI exists only at = 1, the SS phase existsmore » for a very wide range of parameters (including commensurate fillings) and displays power law decay in the one body Green function were our main conclusions. Additionally, we show that at fixed integer density, the system exhibits phase separation in the (U, V ) plane.« less

Doping dependence of ordered phases and emergent quasiparticles in the doped Hubbard-Holstein model

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mendl, C. B.; Nowadnick, E. A.; Huang, E. W.

Here, we present determinant quantum Monte Carlo simulations of the hole-doped single-band Hubbard-Holstein model on a square lattice, to investigate how quasiparticles emerge when doping a Mott insulator (MI) or a Peierls insulator (PI). The MI regime at large Hubbard interaction U and small relative e-ph coupling strength λ is quickly suppressed upon doping, by drawing spectral weight from the upper Hubbard band and shifting the lower Hubbard band towards the Fermi level, leading to a metallic state with emergent quasiparticles at the Fermi level. On the other hand, the PI regime at large λ and small U persists outmore » to relatively high doping levels. We study the evolution of the d-wave superconducting susceptibility with doping, and find that it increases with lowering temperature in a regime of intermediate values of U and λ.« less

Optimized decoy state QKD for underwater free space communication

NASA Astrophysics Data System (ADS)

Lopes, Minal; Sarwade, Nisha

Quantum cryptography (QC) is envisioned as a solution for global key distribution through fiber optic, free space and underwater optical communication due to its unconditional security. In view of this, this paper investigates underwater free space quantum key distribution (QKD) model for enhanced transmission distance, secret key rates and security. It is reported that secure underwater free space QKD is feasible in the clearest ocean water with the sifted key rates up to 207kbps. This paper extends this work by testing performance of optimized decoy state QKD protocol with underwater free space communication model. The attenuation of photons, quantum bit error rate and the sifted key generation rate of underwater quantum communication is obtained with vector radiative transfer theory and Monte Carlo method. It is observed from the simulations that optimized decoy state QKD evidently enhances the underwater secret key transmission distance as well as secret key rates.

Quantum Spin Ice under a [111] Magnetic Field: From Pyrochlore to Kagome

NASA Astrophysics Data System (ADS)

Bojesen, Troels Arnfred; Onoda, Shigeki

2017-12-01

Quantum spin ice, modeled for magnetic rare-earth pyrochlores, has attracted great interest for hosting a U(1) quantum spin liquid, which involves spin-ice monopoles as gapped deconfined spinons, as well as gapless excitations analogous to photons. However, the global phase diagram under a [111] magnetic field remains open. Here we uncover by means of unbiased quantum Monte Carlo simulations that a supersolid of monopoles, showing both a superfluidity and a partial ionization, intervenes the kagome spin ice and a fully ionized monopole insulator, in contrast to classical spin ice where a direct discontinuous phase transition takes place. We also show that on cooling, kagome spin ice evolves towards a valence-bond solid similar to what appears in the associated kagome lattice model [S. V. Isakov et al., Phys. Rev. Lett. 97, 147202 (2006), 10.1103/PhysRevLett.97.147202]. Possible relevance to experiments is discussed.

Stochastic wave-function simulation of irreversible emission processes for open quantum systems in a non-Markovian environment

NASA Astrophysics Data System (ADS)

Polyakov, Evgeny A.; Rubtsov, Alexey N.

2018-02-01

When conducting the numerical simulation of quantum transport, the main obstacle is a rapid growth of the dimension of entangled Hilbert subspace. The Quantum Monte Carlo simulation techniques, while being capable of treating the problems of high dimension, are hindered by the so-called "sign problem". In the quantum transport, we have fundamental asymmetry between the processes of emission and absorption of environment excitations: the emitted excitations are rapidly and irreversibly scattered away. Whereas only a small part of these excitations is absorbed back by the open subsystem, thus exercising the non-Markovian self-action of the subsystem onto itself. We were able to devise a method for the exact simulation of the dominant quantum emission processes, while taking into account the small backaction effects in an approximate self-consistent way. Such an approach allows us to efficiently conduct simulations of real-time dynamics of small quantum subsystems immersed in non-Markovian bath for large times, reaching the quasistationary regime. As an example we calculate the spatial quench dynamics of Kondo cloud for a bozonized Kodno impurity model.

Quantum chaos in the Heisenberg spin chain: The effect of Dzyaloshinskii-Moriya interaction.

PubMed

Vahedi, J; Ashouri, A; Mahdavifar, S

2016-10-01

Using one-dimensional spin-1/2 systems as prototypes of quantum many-body systems, we study the emergence of quantum chaos. The main purpose of this work is to answer the following question: how the spin-orbit interaction, as a pure quantum interaction, may lead to the onset of quantum chaos? We consider the three integrable spin-1/2 systems: the Ising, the XX, and the XXZ limits and analyze whether quantum chaos develops or not after the addition of the Dzyaloshinskii-Moriya interaction. We find that depending on the strength of the anisotropy parameter, the answer is positive for the XXZ and Ising models, whereas no such evidence is observed for the XX model. We also discuss the relationship between quantum chaos and thermalization.

Proton Upset Monte Carlo Simulation

NASA Technical Reports Server (NTRS)

O'Neill, Patrick M.; Kouba, Coy K.; Foster, Charles C.

2009-01-01

The Proton Upset Monte Carlo Simulation (PROPSET) program calculates the frequency of on-orbit upsets in computer chips (for given orbits such as Low Earth Orbit, Lunar Orbit, and the like) from proton bombardment based on the results of heavy ion testing alone. The software simulates the bombardment of modern microelectronic components (computer chips) with high-energy (.200 MeV) protons. The nuclear interaction of the proton with the silicon of the chip is modeled and nuclear fragments from this interaction are tracked using Monte Carlo techniques to produce statistically accurate predictions.

Quantum state detection and state preparation based on cavity-enhanced nonlinear interaction of atoms with single photon

NASA Astrophysics Data System (ADS)

Hosseini, Mahdi

Our ability to engineer quantum states of light and matter has significantly advanced over the past two decades, resulting in the production of both Gaussian and non-Gaussian optical states. The resulting tailored quantum states enable quantum technologies such as quantum optical communication, quantum sensing as well as quantum photonic computation. The strong nonlinear light-atom interaction is the key to deterministic quantum state preparation and quantum photonic processing. One route to enhancing the usually weak nonlinear light-atom interactions is to approach the regime of cavity quantum electrodynamics (cQED) interaction by means of high finesse optical resonators. I present results from the MIT experiment of large conditional cross-phase modulation between a signal photon, stored inside an atomic quantum memory, and a control photon that traverses a high-finesse optical cavity containing the atomic memory. I also present a scheme to probabilistically change the amplitude and phase of a signal photon qubit to, in principle, arbitrary values by postselection on a control photon that has interacted with that state. Notably, small changes of the control photon polarization measurement basis by few degrees can substantially change the amplitude and phase of the signal state. Finally, I present our ongoing effort at Purdue to realize similar peculiar quantum phenomena at the single photon level on chip scale photonic systems.

State-to-state models of vibrational relaxation in Direct Simulation Monte Carlo (DSMC)

NASA Astrophysics Data System (ADS)

Oblapenko, G. P.; Kashkovsky, A. V.; Bondar, Ye A.

2017-02-01

In the present work, the application of state-to-state models of vibrational energy exchanges to the Direct Simulation Monte Carlo (DSMC) is considered. A state-to-state model for VT transitions of vibrational energy in nitrogen and oxygen, based on the application of the inverse Laplace transform to results of quasiclassical trajectory calculations (QCT) of vibrational energy transitions, along with the Forced Harmonic Oscillator (FHO) state-to-state model is implemented in DSMC code and applied to flows around blunt bodies. Comparisons are made with the widely used Larsen-Borgnakke model and the in uence of multi-quantum VT transitions is assessed.

Statistical hadronization and microcanonical ensemble

DOE PAGES

Becattini, F.; Ferroni, L.

2004-01-01

We present a Monte Carlo calculation of the microcanonical ensemble of the of the ideal hadron-resonance gas including all known states up to a mass of 1. 8 GeV, taking into account quantum statistics. The computing method is a development of a previous one based on a Metropolis Monte Carlo algorithm, with a the grand-canonical limit of the multi-species multiplicity distribution as proposal matrix. The microcanonical average multiplicities of the various hadron species are found to converge to the canonical ones for moderately low values of the total energy. This algorithm opens the way for event generators based for themore » statistical hadronization model.« less

Thermoluminescence due to tunneling in nanodosimetric materials: A Monte Carlo study

NASA Astrophysics Data System (ADS)

Pagonis, Vasilis; Truong, Phuc

2018-02-01

Thermoluminescence (TL) signals from nanodosimetric materials have been studied extensively during the past twenty years, especially in the area of nanomaterials doped with rare earths. One of the primary effects being studied experimentally have been possible correlations between the nanocrystal size and the shape and magnitude of TL signals. While there is an abundance of experimental studies attempting to establish such correlations, the underlying mechanism is not well understood. This paper is a Monte Carlo simulation study of the effect of nanocrystal size on the TL signals, for materials in which quantum tunneling is the dominant recombination mechanism. TL signals are simulated for a random distribution of electrons and positive ions, by varying the following parameters in the model: the radius of the crystal R, tunneling length a, and the relative concentrations of electrons and ions. The simulations demonstrate that as the radius of the nanocrystals becomes larger, the peaks of the TL glow curves shift towards lower temperatures and changes occur in both peak intensity and peak width. For large crystals with a constant density of positive ions, the TL glow curves reach the analytical limit expected for bulk materials. The commonly used assumption of nearest neighbor interactions is examined within the model, and simulated examples are given in which this assumption breaks down. It is demonstrated that the Monte Carlo method presented in this paper can also be used for linearly modulated infrared stimulated luminescence (LM-IRSL) signals, which are of importance in luminescence dosimetry and luminescence dating applications. New experimental data are presented for Durango apatite, a material which is known to exhibit strong anomalous fading due to tunneling; the experimental data is compared with the model. The relevance of the simulated results for luminescence dosimetry is discussed.

Fully accelerating quantum Monte Carlo simulations of real materials on GPU clusters

NASA Astrophysics Data System (ADS)

Esler, Kenneth

2011-03-01

Quantum Monte Carlo (QMC) has proved to be an invaluable tool for predicting the properties of matter from fundamental principles, combining very high accuracy with extreme parallel scalability. By solving the many-body Schrödinger equation through a stochastic projection, it achieves greater accuracy than mean-field methods and better scaling with system size than quantum chemical methods, enabling scientific discovery across a broad spectrum of disciplines. In recent years, graphics processing units (GPUs) have provided a high-performance and low-cost new approach to scientific computing, and GPU-based supercomputers are now among the fastest in the world. The multiple forms of parallelism afforded by QMC algorithms make the method an ideal candidate for acceleration in the many-core paradigm. We present the results of porting the QMCPACK code to run on GPU clusters using the NVIDIA CUDA platform. Using mixed precision on GPUs and MPI for intercommunication, we observe typical full-application speedups of approximately 10x to 15x relative to quad-core CPUs alone, while reproducing the double-precision CPU results within statistical error. We discuss the algorithm modifications necessary to achieve good performance on this heterogeneous architecture and present the results of applying our code to molecules and bulk materials. Supported by the U.S. DOE under Contract No. DOE-DE-FG05-08OR23336 and by the NSF under No. 0904572.

Stochastic series expansion simulation of the t -V model

NASA Astrophysics Data System (ADS)

Wang, Lei; Liu, Ye-Hua; Troyer, Matthias

2016-04-01

We present an algorithm for the efficient simulation of the half-filled spinless t -V model on bipartite lattices, which combines the stochastic series expansion method with determinantal quantum Monte Carlo techniques widely used in fermionic simulations. The algorithm scales linearly in the inverse temperature, cubically with the system size, and is free from the time-discretization error. We use it to map out the finite-temperature phase diagram of the spinless t -V model on the honeycomb lattice and observe a suppression of the critical temperature of the charge-density-wave phase in the vicinity of a fermionic quantum critical point.

Monte Carlo modeling of atomic oxygen attack of polymers with protective coatings on LDEF

NASA Technical Reports Server (NTRS)

Banks, Bruce A.; Degroh, Kim K.; Auer, Bruce M.; Gebauer, Linda; Edwards, Jonathan L.

1993-01-01

Characterization of the behavior of atomic oxygen interaction with materials on the Long Duration Exposure Facility (LDEF) assists in understanding of the mechanisms involved. Thus the reliability of predicting in-space durability of materials based on ground laboratory testing should be improved. A computational model which simulates atomic oxygen interaction with protected polymers was developed using Monte Carlo techniques. Through the use of an assumed mechanistic behavior of atomic oxygen interaction based on in-space atomic oxygen erosion of unprotected polymers and ground laboratory atomic oxygen interaction with protected polymers, prediction of atomic oxygen interaction with protected polymers on LDEF was accomplished. However, the results of these predictions are not consistent with the observed LDEF results at defect sites in protected polymers. Improved agreement between observed LDEF results and predicted Monte Carlo modeling can be achieved by modifying of the atomic oxygen interactive assumptions used in the model. LDEF atomic oxygen undercutting results, modeling assumptions, and implications are presented.

Corrosion inhibition of mild steel in 1M HCl by D-glucose derivatives of dihydropyrido [2,3-d:6,5-d′] dipyrimidine-2, 4, 6, 8(1H,3H, 5H,7H)-tetraone

PubMed Central

Verma, Chandrabhan; Quraishi, M. A.; Kluza, K.; Makowska-Janusik, M.; Olasunkanmi, Lukman O.; Ebenso, Eno E.

2017-01-01

D-glucose derivatives of dihydropyrido-[2,3-d:6,5-d′]-dipyrimidine-2, 4, 6, 8(1H,3H, 5H,7H)-tetraone (GPHs) have been synthesized and investigated as corrosion inhibitors for mild steel in 1M HCl solution using gravimetric, electrochemical, surface, quantum chemical calculations and Monte Carlo simulations methods. The order of inhibition efficiencies is GPH-3 > GPH-2 > GPH-1. The results further showed that the inhibitor molecules with electron releasing (-OH, -OCH3) substituents exhibit higher efficiency than the parent molecule without any substituents. Polarization study suggests that the studied compounds are mixed-type but exhibited predominantly cathodic inhibitive effect. The adsorption of these compounds on mild steel surface obeyed the Langmuir adsorption isotherm. SEM, EDX and AFM analyses were used to confirm the inhibitive actions of the molecules on mild steel surface. Quantum chemical (QC) calculations and Monte Carlo (MC) simulations studies were undertaken to further corroborate the experimental results. PMID:28317849

Molecular simulation of the thermodynamic, structural, and vapor-liquid equilibrium properties of neon

NASA Astrophysics Data System (ADS)

Vlasiuk, Maryna; Frascoli, Federico; Sadus, Richard J.

2016-09-01

The thermodynamic, structural, and vapor-liquid equilibrium properties of neon are comprehensively studied using ab initio, empirical, and semi-classical intermolecular potentials and classical Monte Carlo simulations. Path integral Monte Carlo simulations for isochoric heat capacity and structural properties are also reported for two empirical potentials and one ab initio potential. The isobaric and isochoric heat capacities, thermal expansion coefficient, thermal pressure coefficient, isothermal and adiabatic compressibilities, Joule-Thomson coefficient, and the speed of sound are reported and compared with experimental data for the entire range of liquid densities from the triple point to the critical point. Lustig's thermodynamic approach is formally extended for temperature-dependent intermolecular potentials. Quantum effects are incorporated using the Feynman-Hibbs quantum correction, which results in significant improvement in the accuracy of predicted thermodynamic properties. The new Feynman-Hibbs version of the Hellmann-Bich-Vogel potential predicts the isochoric heat capacity to an accuracy of 1.4% over the entire range of liquid densities. It also predicts other thermodynamic properties more accurately than alternative intermolecular potentials.

Quantum Monte Carlo calculations of electromagnetic transitions in $^8$Be with meson-exchange currents derived from chiral effective field theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pastore, S.; Wiringa, Robert B.; Pieper, Steven C.

2014-08-01

We report quantum Monte Carlo calculations of electromagnetic transitions inmore » $^8$Be. The realistic Argonne $$v_{18}$$ two-nucleon and Illinois-7 three-nucleon potentials are used to generate the ground state and nine excited states, with energies that are in excellent agreement with experiment. A dozen $M1$ and eight $E2$ transition matrix elements between these states are then evaluated. The $E2$ matrix elements are computed only in impulse approximation, with those transitions from broad resonant states requiring special treatment. The $M1$ matrix elements include two-body meson-exchange currents derived from chiral effective field theory, which typically contribute 20--30\\% of the total expectation value. Many of the transitions are between isospin-mixed states; the calculations are performed for isospin-pure states and then combined with the empirical mixing coefficients to compare to experiment. In general, we find that transitions between states that have the same dominant spatial symmetry are in decent agreement with experiment, but those transitions between different spatial symmetries are often significantly underpredicted.« less

Kinetic energy classification and smoothing for compact B-spline basis sets in quantum Monte Carlo

DOE PAGES

Krogel, Jaron T.; Reboredo, Fernando A.

2018-01-25

Quantum Monte Carlo calculations of defect properties of transition metal oxides have become feasible in recent years due to increases in computing power. As the system size has grown, availability of on-node memory has become a limiting factor. Saving memory while minimizing computational cost is now a priority. The main growth in memory demand stems from the B-spline representation of the single particle orbitals, especially for heavier elements such as transition metals where semi-core states are present. Despite the associated memory costs, splines are computationally efficient. In this paper, we explore alternatives to reduce the memory usage of splined orbitalsmore » without significantly affecting numerical fidelity or computational efficiency. We make use of the kinetic energy operator to both classify and smooth the occupied set of orbitals prior to splining. By using a partitioning scheme based on the per-orbital kinetic energy distributions, we show that memory savings of about 50% is possible for select transition metal oxide systems. Finally, for production supercells of practical interest, our scheme incurs a performance penalty of less than 5%.« less

Determinant quantum Monte Carlo study of d -wave pairing in the plaquette Hubbard hamiltonian

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ying, T.; Mondaini, R.; Sun, X. D.

2014-08-13

We used the determinant Quantum Monte Carlo (DQMC) to determine the pairing and magnetic response for a Hubbard model built up from four-site clusters - a two-dimensional square lattice consisting of elemental 2x2 plaquettes with hopping t and on-site repulsion U coupled by an interplaquette hopping t' ≤ t. Superconductivity in this geometry has previously been studied by a variety of analytic and numeric methods, with differing conclusions concerning whether the pairing correlations and transition temperature are raised near half-filling by the inhomogeneous hopping or not. For U/t = 4, DQMC indicates an optimal t'/t ≈ 0.4 at which themore » pairing vertex is most attractive. We also found that optimal t'/t increases with U/t. We then contrast our results for this plaquette model with a Hamiltonian which instead involves a regular pattern of site energies whose large site energy limit is the three band CuO 2 model; we show that there the inhomogeneity rapidly, and monotonically, suppresses pairing.« less

The ground state tunneling splitting and the zero point energy of malonaldehyde: a quantum Monte Carlo determination.

PubMed

Viel, Alexandra; Coutinho-Neto, Maurício D; Manthe, Uwe

2007-01-14

Quantum dynamics calculations of the ground state tunneling splitting and of the zero point energy of malonaldehyde on the full dimensional potential energy surface proposed by Yagi et al. [J. Chem. Phys. 1154, 10647 (2001)] are reported. The exact diffusion Monte Carlo and the projection operator imaginary time spectral evolution methods are used to compute accurate benchmark results for this 21-dimensional ab initio potential energy surface. A tunneling splitting of 25.7+/-0.3 cm-1 is obtained, and the vibrational ground state energy is found to be 15 122+/-4 cm-1. Isotopic substitution of the tunneling hydrogen modifies the tunneling splitting down to 3.21+/-0.09 cm-1 and the vibrational ground state energy to 14 385+/-2 cm-1. The computed tunneling splittings are slightly higher than the experimental values as expected from the potential energy surface which slightly underestimates the barrier height, and they are slightly lower than the results from the instanton theory obtained using the same potential energy surface.

Out-of-equilibrium protocol for Rényi entropies via the Jarzynski equality.

PubMed

Alba, Vincenzo

2017-06-01

In recent years entanglement measures, such as the von Neumann and the Rényi entropies, provided a unique opportunity to access elusive features of quantum many-body systems. However, extracting entanglement properties analytically, experimentally, or in numerical simulations can be a formidable task. Here, by combining the replica trick and the Jarzynski equality we devise an alternative effective out-of-equilibrium protocol for measuring the equilibrium Rényi entropies. The key idea is to perform a quench in the geometry of the replicas. The Rényi entropies are obtained as the exponential average of the work performed during the quench. We illustrate an application of the method in classical Monte Carlo simulations, although it could be useful in different contexts, such as in quantum Monte Carlo, or experimentally in cold-atom systems. The method is most effective in the quasistatic regime, i.e., for a slow quench. As a benchmark, we compute the Rényi entropies in the Ising universality class in 1+1 dimensions. We find perfect agreement with the well-known conformal field theory predictions.

Kinetic energy classification and smoothing for compact B-spline basis sets in quantum Monte Carlo

DOE Office of Scientific and Technical Information (OSTI.GOV)

Krogel, Jaron T.; Reboredo, Fernando A.

Quantum Monte Carlo calculations of defect properties of transition metal oxides have become feasible in recent years due to increases in computing power. As the system size has grown, availability of on-node memory has become a limiting factor. Saving memory while minimizing computational cost is now a priority. The main growth in memory demand stems from the B-spline representation of the single particle orbitals, especially for heavier elements such as transition metals where semi-core states are present. Despite the associated memory costs, splines are computationally efficient. In this paper, we explore alternatives to reduce the memory usage of splined orbitalsmore » without significantly affecting numerical fidelity or computational efficiency. We make use of the kinetic energy operator to both classify and smooth the occupied set of orbitals prior to splining. By using a partitioning scheme based on the per-orbital kinetic energy distributions, we show that memory savings of about 50% is possible for select transition metal oxide systems. Finally, for production supercells of practical interest, our scheme incurs a performance penalty of less than 5%.« less

Cohesion energetics of carbon allotropes: Quantum Monte Carlo study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shin, Hyeondeok; Kang, Sinabro; Koo, Jahyun

2014-03-21

We have performed quantum Monte Carlo calculations to study the cohesion energetics of carbon allotropes, including sp{sup 3}-bonded diamond, sp{sup 2}-bonded graphene, sp–sp{sup 2} hybridized graphynes, and sp-bonded carbyne. The computed cohesive energies of diamond and graphene are found to be in excellent agreement with the corresponding values determined experimentally for diamond and graphite, respectively, when the zero-point energies, along with the interlayer binding in the case of graphite, are included. We have also found that the cohesive energy of graphyne decreases systematically as the ratio of sp-bonded carbon atoms increases. The cohesive energy of γ-graphyne, the most energetically stablemore » graphyne, turns out to be 6.766(6) eV/atom, which is smaller than that of graphene by 0.698(12) eV/atom. Experimental difficulty in synthesizing graphynes could be explained by their significantly smaller cohesive energies. Finally, we conclude that the cohesive energy of a newly proposed graphyne can be accurately estimated with the carbon–carbon bond energies determined from the cohesive energies of graphene and three different graphynes considered here.« less

Phase stability of TiO 2 polymorphs from diffusion Quantum Monte Carlo

DOE PAGES

Luo, Ye; Benali, Anouar; Shulenburger, Luke; ...

2016-11-24

Titanium dioxide, TiO 2, has multiple applications in catalysis, energy conversion and memristive devices because of its electronic structure. Most of applications utilize the naturally existing phases: rutile, anatase and brookite. In spite of the simple form of TiO 2 and its wide uses, there is long- standing disagreement between theory and experiment on the energetic ordering of these phases that has never been resolved. We present the first analysis of phase stability at zero temperature using the highly accurate many-body fixed node diffusion Quantum Monte Carlo (QMC) method. We include temperature effects by calculating the Helmholtz free energy includingmore » both internal energy corrected by QMC and vibrational contributions from phonon calculations within the quasi harmonic approximation via density functional perturbation theory. Our QMC calculations find that anatase is the most stable phase at zero temperature, consistent with many previous mean- field calculations. Furthermore, at elevated temperatures, rutile becomes the most stable phase. For all finite temperatures, brookite is always the least stable phase.« less

Kinetic energy classification and smoothing for compact B-spline basis sets in quantum Monte Carlo

NASA Astrophysics Data System (ADS)

Krogel, Jaron T.; Reboredo, Fernando A.

2018-01-01

Quantum Monte Carlo calculations of defect properties of transition metal oxides have become feasible in recent years due to increases in computing power. As the system size has grown, availability of on-node memory has become a limiting factor. Saving memory while minimizing computational cost is now a priority. The main growth in memory demand stems from the B-spline representation of the single particle orbitals, especially for heavier elements such as transition metals where semi-core states are present. Despite the associated memory costs, splines are computationally efficient. In this work, we explore alternatives to reduce the memory usage of splined orbitals without significantly affecting numerical fidelity or computational efficiency. We make use of the kinetic energy operator to both classify and smooth the occupied set of orbitals prior to splining. By using a partitioning scheme based on the per-orbital kinetic energy distributions, we show that memory savings of about 50% is possible for select transition metal oxide systems. For production supercells of practical interest, our scheme incurs a performance penalty of less than 5%.

Kinetic isotope effect in malonaldehyde determined from path integral Monte Carlo simulations.

PubMed

Huang, Jing; Buchowiecki, Marcin; Nagy, Tibor; Vaníček, Jiří; Meuwly, Markus

2014-01-07

The primary H/D kinetic isotope effect on the intramolecular proton transfer in malonaldehyde is determined from quantum instanton path integral Monte Carlo simulations on a fully dimensional and validated potential energy surface for temperatures between 250 and 1500 K. Our calculations, based on thermodynamic integration with respect to the mass of the transferring particle, are significantly accelerated by the direct evaluation of the kinetic isotope effect instead of computing it as a ratio of two rate constants. At room temperature, the KIE from the present simulations is 5.2 ± 0.4. The KIE is found to vary considerably as a function of temperature and the low-T behaviour is dominated by the fact that the free energy derivative in the reactant state increases more rapidly than in the transition state. Detailed analysis of the various contributions to the quantum rate constant together with estimates for rates from conventional transition state theory and from periodic orbit theory suggest that the KIE in malonaldehyde is dominated by zero point energy effects and that tunneling plays a minor role at room temperature.

Thermodynamic properties for applications in chemical industry via classical force fields.

PubMed

Guevara-Carrion, Gabriela; Hasse, Hans; Vrabec, Jadran

2012-01-01

Thermodynamic properties of fluids are of key importance for the chemical industry. Presently, the fluid property models used in process design and optimization are mostly equations of state or G (E) models, which are parameterized using experimental data. Molecular modeling and simulation based on classical force fields is a promising alternative route, which in many cases reasonably complements the well established methods. This chapter gives an introduction to the state-of-the-art in this field regarding molecular models, simulation methods, and tools. Attention is given to the way modeling and simulation on the scale of molecular force fields interact with other scales, which is mainly by parameter inheritance. Parameters for molecular force fields are determined both bottom-up from quantum chemistry and top-down from experimental data. Commonly used functional forms for describing the intra- and intermolecular interactions are presented. Several approaches for ab initio to empirical force field parameterization are discussed. Some transferable force field families, which are frequently used in chemical engineering applications, are described. Furthermore, some examples of force fields that were parameterized for specific molecules are given. Molecular dynamics and Monte Carlo methods for the calculation of transport properties and vapor-liquid equilibria are introduced. Two case studies are presented. First, using liquid ammonia as an example, the capabilities of semi-empirical force fields, parameterized on the basis of quantum chemical information and experimental data, are discussed with respect to thermodynamic properties that are relevant for the chemical industry. Second, the ability of molecular simulation methods to describe accurately vapor-liquid equilibrium properties of binary mixtures containing CO(2) is shown.

Comparison of deterministic and stochastic methods for time-dependent Wigner simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shao, Sihong, E-mail: sihong@math.pku.edu.cn; Sellier, Jean Michel, E-mail: jeanmichel.sellier@parallel.bas.bg

2015-11-01

Recently a Monte Carlo method based on signed particles for time-dependent simulations of the Wigner equation has been proposed. While it has been thoroughly validated against physical benchmarks, no technical study about its numerical accuracy has been performed. To this end, this paper presents the first step towards the construction of firm mathematical foundations for the signed particle Wigner Monte Carlo method. An initial investigation is performed by means of comparisons with a cell average spectral element method, which is a highly accurate deterministic method and utilized to provide reference solutions. Several different numerical tests involving the time-dependent evolution ofmore » a quantum wave-packet are performed and discussed in deep details. In particular, this allows us to depict a set of crucial criteria for the signed particle Wigner Monte Carlo method to achieve a satisfactory accuracy.« less

Stochastic evaluation of second-order many-body perturbation energies.

PubMed

Willow, Soohaeng Yoo; Kim, Kwang S; Hirata, So

2012-11-28

With the aid of the Laplace transform, the canonical expression of the second-order many-body perturbation correction to an electronic energy is converted into the sum of two 13-dimensional integrals, the 12-dimensional parts of which are evaluated by Monte Carlo integration. Weight functions are identified that are analytically normalizable, are finite and non-negative everywhere, and share the same singularities as the integrands. They thus generate appropriate distributions of four-electron walkers via the Metropolis algorithm, yielding correlation energies of small molecules within a few mE(h) of the correct values after 10(8) Monte Carlo steps. This algorithm does away with the integral transformation as the hotspot of the usual algorithms, has a far superior size dependence of cost, does not suffer from the sign problem of some quantum Monte Carlo methods, and potentially easily parallelizable and extensible to other more complex electron-correlation theories.

Many-body optimization using an ab initio monte carlo method.

PubMed

Haubein, Ned C; McMillan, Scott A; Broadbelt, Linda J

2003-01-01

Advances in computing power have made it possible to study solvated molecules using ab initio quantum chemistry. Inclusion of discrete solvent molecules is required to determine geometric information about solute/solvent clusters. Monte Carlo methods are well suited to finding minima in many-body systems, and ab initio methods are applicable to the widest range of systems. A first principles Monte Carlo (FPMC) method was developed to find minima in many-body systems, and emphasis was placed on implementing moves that increase the likelihood of finding minimum energy structures. Partial optimization and molecular interchange moves aid in finding minima and overcome the incomplete sampling that is unavoidable when using ab initio methods. FPMC was validated by studying the boron trifluoride-water system, and then the method was used to examine the methyl carbenium ion in water to demonstrate its application to solvation problems.

Quantum correction to classical gravitational interaction between two polarizable objects

NASA Astrophysics Data System (ADS)

Wu, Puxun; Hu, Jiawei; Yu, Hongwei

2016-12-01

When gravity is quantized, there inevitably exist quantum gravitational vacuum fluctuations which induce quadrupole moments in gravitationally polarizable objects and produce a quantum correction to the classical Newtonian interaction between them. Here, based upon linearized quantum gravity and the leading-order perturbation theory, we study, from a quantum field-theoretic prospect, this quantum correction between a pair of gravitationally polarizable objects treated as two-level harmonic oscillators. We find that the interaction potential behaves like r-11 in the retarded regime and r-10 in the near regime. Our result agrees with what were recently obtained in different approaches. Our study seems to indicate that linearized quantum gravity is robust in dealing with quantum gravitational effects at low energies.

Role of confinements on the melting of Wigner molecules in quantum dots

NASA Astrophysics Data System (ADS)

Bhattacharya, Dyuti; Filinov, Alexei V.; Ghosal, Amit; Bonitz, Michael

2016-03-01

We explore the stability of a Wigner molecule (WM) formed in confinements with different geometries emulating the role of disorder and analyze the melting (or crossover) of such a system. Building on a recent calculation [D. Bhattacharya, A. Ghosal, Eur. Phys. J. B 86, 499 (2013)] that discussed the effects of irregularities on the thermal crossover in classical systems, we expand our studies in the untested territory by including both the effects of quantum fluctuations and of disorder. Our results, using classical and quantum (path integral) Monte Carlo techniques, unfold complementary mechanisms that drive the quantum and thermal crossovers in a WM and show that the symmetry of the confinement plays no significant role in determining the quantum crossover scale n X . This is because the zero-point motion screens the boundary effects within short distances. The phase diagram as a function of thermal and quantum fluctuations determined from independent criteria is unique, and shows "melting" from the WM to both the classical and quantum "liquids". An intriguing signature of weakening liquidity with increasing temperature, T, is found in the extreme quantum regime. The crossover is associated with production of defects. However, these defects appear to play distinct roles in driving the quantum and thermal "melting". Our analyses carry serious implications for a variety of experiments on many-particle systems - semiconductor heterostructure quantum dots, trapped ions, nanoclusters, colloids and complex plasma.

Spin-chain model of a many-body quantum battery

NASA Astrophysics Data System (ADS)

Le, Thao P.; Levinsen, Jesper; Modi, Kavan; Parish, Meera M.; Pollock, Felix A.

2018-02-01

Recently, it has been shown that energy can be deposited on a collection of quantum systems at a rate that scales superextensively. Some of these schemes for quantum batteries rely on the use of global many-body interactions that take the batteries through a correlated shortcut in state space. Here we extend the notion of a quantum battery from a collection of a priori isolated systems to a many-body quantum system with intrinsic interactions. Specifically, we consider a one-dimensional spin chain with physically realistic two-body interactions. We find that the spin-spin interactions can yield an advantage in charging power over the noninteracting case and we demonstrate that this advantage can grow superextensively when the interactions are long ranged. However, we show that, unlike in previous work, this advantage is a mean-field interaction effect that does not involve correlations and that relies on the interactions being intrinsic to the battery.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ma, Xiaoyao; Hall, Randall W.; Department of Chemistry, Louisiana State University, Baton Rouge, Louisiana 70803

The Sign Learning Kink (SiLK) based Quantum Monte Carlo (QMC) method is used to calculate the ab initio ground state energies for multiple geometries of the H{sub 2}O, N{sub 2}, and F{sub 2} molecules. The method is based on Feynman’s path integral formulation of quantum mechanics and has two stages. The first stage is called the learning stage and reduces the well-known QMC minus sign problem by optimizing the linear combinations of Slater determinants which are used in the second stage, a conventional QMC simulation. The method is tested using different vector spaces and compared to the results of othermore » quantum chemical methods and to exact diagonalization. Our findings demonstrate that the SiLK method is accurate and reduces or eliminates the minus sign problem.« less

Impurities near an antiferromagnetic-singlet quantum critical point

DOE PAGES

Mendes-Santos, T.; Costa, N. C.; Batrouni, G.; ...

2017-02-15

Heavy-fermion systems and other strongly correlated electron materials often exhibit a competition between antiferromagnetic (AF) and singlet ground states. We examine the effect of impurities in the vicinity of such an AF-singlet quantum critical point (QCP), through an appropriately defined “impurity susceptibility” χimp, using exact quantum Monte Carlo simulations. Our key finding is a connection within a single calculational framework between AF domains induced on the singlet side of the transition and the behavior of the nuclear magnetic resonance (NMR) relaxation rate 1/T1. Furthermore, we show that local NMR measurements provide a diagnostic for the location of the QCP, whichmore » agrees remarkably well with the vanishing of the AF order parameter and large values of χimp.« less

Quantum dot in interacting environments

NASA Astrophysics Data System (ADS)

Rylands, Colin; Andrei, Natan

2018-04-01

A quantum impurity attached to an interacting quantum wire gives rise to an array of new phenomena. Using the Bethe Ansatz we solve exactly models describing two geometries of a quantum dot coupled to an interacting quantum wire: a quantum dot that is (i) side coupled and (ii) embedded in a Luttinger liquid. We find the eigenstates and determine the spectrum through the Bethe Ansatz equations. Using this we derive exact expressions for the ground-state dot occupation. The thermodynamics are then studied using the thermodynamics Bethe Ansatz equations. It is shown that at low energies the dot becomes fully hybridized and acts as a backscattering impurity or tunnel junction depending on the geometry and furthermore that the two geometries are related by changing the sign of the interactions. Although remaining strongly coupled for all values of the interaction in the wire, there exists competition between the tunneling and backscattering leading to a suppression or enhancement of the dot occupation depending on the sign of the bulk interactions.

Quantum Bose-Hubbard model with an evolving graph as a toy model for emergent spacetime

NASA Astrophysics Data System (ADS)

Hamma, Alioscia; Markopoulou, Fotini; Lloyd, Seth; Caravelli, Francesco; Severini, Simone; Markström, Klas

2010-05-01

We present a toy model for interacting matter and geometry that explores quantum dynamics in a spin system as a precursor to a quantum theory of gravity. The model has no a priori geometric properties; instead, locality is inferred from the more fundamental notion of interaction between the matter degrees of freedom. The interaction terms are themselves quantum degrees of freedom so that the structure of interactions and hence the resulting local and causal structures are dynamical. The system is a Hubbard model where the graph of the interactions is a set of quantum evolving variables. We show entanglement between spatial and matter degrees of freedom. We study numerically the quantum system and analyze its entanglement dynamics. We analyze the asymptotic behavior of the classical model. Finally, we discuss analogues of trapped surfaces and gravitational attraction in this simple model.

Simulation of wave packet tunneling of interacting identical particles

NASA Astrophysics Data System (ADS)

Lozovik, Yu. E.; Filinov, A. V.; Arkhipov, A. S.

2003-02-01

We demonstrate a different method of simulation of nonstationary quantum processes, considering the tunneling of two interacting identical particles, represented by wave packets. The used method of quantum molecular dynamics (WMD) is based on the Wigner representation of quantum mechanics. In the context of this method ensembles of classical trajectories are used to solve quantum Wigner-Liouville equation. These classical trajectories obey Hamiltonian-like equations, where the effective potential consists of the usual classical term and the quantum term, which depends on the Wigner function and its derivatives. The quantum term is calculated using local distribution of trajectories in phase space, therefore, classical trajectories are not independent, contrary to classical molecular dynamics. The developed WMD method takes into account the influence of exchange and interaction between particles. The role of direct and exchange interactions in tunneling is analyzed. The tunneling times for interacting particles are calculated.

Large-scale atomistic calculations of clusters in intense x-ray pulses

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ho, Phay J.; Knight, Chris

Here, we present the methodology of our recently developed Monte-Carlo/ Molecular-Dynamics method for studying the fundamental ultrafast dynamics induced by high-fluence, high-intensity x-ray free electron laser (XFEL) pulses in clusters. The quantum nature of the initiating ionization process is accounted for by a Monte Carlo method to calculate probabilities of electronic transitions, including photo absorption, inner-shell relaxation, photon scattering, electron collision and recombination dynamics, and thus track the transient electronic configurations explicitly. The freed electrons and ions are followed by classical particle trajectories using a molecular dynamics algorithm. These calculations reveal the surprising role of electron-ion recombination processes that leadmore » to the development of nonuniform spatial charge density profiles in x-ray excited clusters over femtosecond timescales. In the high-intensity limit, it is important to include the recombination dynamics in the calculated scattering response even for a 2- fs pulse. We also demonstrate that our numerical codes and algorithms can make e!cient use of the computational power of massively parallel supercomputers to investigate the intense-field dynamics in systems with increasing complexity and size at the ultrafast timescale and in non-linear x-ray interaction regimes. In particular, picosecond trajectories of XFEL clusters with attosecond time resolution containing millions of particles can be e!ciently computed on upwards of 262,144 processes.« less

Monte Carlo ray-tracing simulations of luminescent solar concentrators for building integrated photovoltaics

NASA Astrophysics Data System (ADS)

Leow, Shin Woei; Corrado, Carley; Osborn, Melissa; Carter, Sue A.

2013-09-01

Luminescent solar concentrators (LSCs) have the ability to receive light from a wide range of angles, concentrating the captured light onto small photo active areas. This enables greater incorporation of LSCs into building designs as windows, skylights and wall claddings in addition to rooftop installations of current solar panels. Using relatively cheap luminescent dyes and acrylic waveguides to effect light concentration onto lesser photovoltaic (PV) cells, there is potential for this technology to approach grid price parity. We employ a panel design in which the front facing PV cells collect both direct and concentrated light ensuring a gain factor greater than one. This also allows for flexibility in determining the placement and percentage coverage of PV cells during the design process to balance reabsorption losses against the power output and level of light concentration desired. To aid in design optimization, a Monte-Carlo ray tracing program was developed to study the transport of photons and loss mechanisms in LSC panels. The program imports measured absorption/emission spectra and transmission coefficients as simulation parameters with interactions of photons in the panel determined by comparing calculated probabilities with random number generators. LSC panels with multiple dyes or layers can also be simulated. Analysis of the results reveals optimal panel dimensions and PV cell layouts for maximum power output for a given dye concentration, absorbtion/emission spectrum and quantum efficiency.

Large-scale atomistic calculations of clusters in intense x-ray pulses

DOE PAGES

Ho, Phay J.; Knight, Chris

2017-04-28

Here, we present the methodology of our recently developed Monte-Carlo/ Molecular-Dynamics method for studying the fundamental ultrafast dynamics induced by high-fluence, high-intensity x-ray free electron laser (XFEL) pulses in clusters. The quantum nature of the initiating ionization process is accounted for by a Monte Carlo method to calculate probabilities of electronic transitions, including photo absorption, inner-shell relaxation, photon scattering, electron collision and recombination dynamics, and thus track the transient electronic configurations explicitly. The freed electrons and ions are followed by classical particle trajectories using a molecular dynamics algorithm. These calculations reveal the surprising role of electron-ion recombination processes that leadmore » to the development of nonuniform spatial charge density profiles in x-ray excited clusters over femtosecond timescales. In the high-intensity limit, it is important to include the recombination dynamics in the calculated scattering response even for a 2- fs pulse. We also demonstrate that our numerical codes and algorithms can make e!cient use of the computational power of massively parallel supercomputers to investigate the intense-field dynamics in systems with increasing complexity and size at the ultrafast timescale and in non-linear x-ray interaction regimes. In particular, picosecond trajectories of XFEL clusters with attosecond time resolution containing millions of particles can be e!ciently computed on upwards of 262,144 processes.« less

Sixth International Conference on Squeezed States and Uncertainty Relations

NASA Technical Reports Server (NTRS)

Han, D. (Editor); Kim, Y. S. (Editor); Solimento, S. (Editor)

2000-01-01

These proceedings contain contributions from about 200 participants to the 6th International Conference on Squeezed States and Uncertainty Relations (ICSSUR'99) held in Naples May 24-29, 1999, and organized jointly by the University of Naples "Federico II," the University of Maryland at College Park, and the Lebedev Institute, Moscow. This was the sixth of a series of very successful meetings started in 1990 at the College Park Campus of the University of Maryland. The other meetings in the series were held in Moscow (1992), Baltimore (1993), Taiyuan P.R.C. (1995) and Balatonfuered, Hungary (1997). The present one was held at the campus Monte Sant'Angelo of the University "Federico II" of Naples. The meeting sought to provide a forum for updating and reviewing a wide range of quantum optics disciplines, including device developments and applications, and related areas of quantum measurements and quantum noise. Over the years, the ICSSUR Conference evolved from a meeting on quantum measurement sector of quantum optics, to a wide range of quantum optics themes, including multifacet aspects of generation, measurement, and applications of nonclassical light (squeezed and Schrodinger cat radiation fields, etc.), and encompassing several related areas, ranging from quantum measurement to quantum noise. ICSSUR'99 brought together about 250 people active in the field of quantum optics, with special emphasis on nonclassical light sources and related areas. The Conference was organized in 8 Sections: Squeezed states and uncertainty relations; Harmonic oscillators and squeeze transformations; Methods of quantum interference and correlations; Quantum measurements; Generation and characterisation of non-classical light; Quantum noise; Quantum communication and information; and Quantum-like systems.

Numerical renormalization group calculation of impurity internal energy and specific heat of quantum impurity models

NASA Astrophysics Data System (ADS)

Merker, L.; Costi, T. A.

2012-08-01

We introduce a method to obtain the specific heat of quantum impurity models via a direct calculation of the impurity internal energy requiring only the evaluation of local quantities within a single numerical renormalization group (NRG) calculation for the total system. For the Anderson impurity model we show that the impurity internal energy can be expressed as a sum of purely local static correlation functions and a term that involves also the impurity Green function. The temperature dependence of the latter can be neglected in many cases, thereby allowing the impurity specific heat Cimp to be calculated accurately from local static correlation functions; specifically via Cimp=(∂Eionic)/(∂T)+(1)/(2)(∂Ehyb)/(∂T), where Eionic and Ehyb are the energies of the (embedded) impurity and the hybridization energy, respectively. The term involving the Green function can also be evaluated in cases where its temperature dependence is non-negligible, adding an extra term to Cimp. For the nondegenerate Anderson impurity model, we show by comparison with exact Bethe ansatz calculations that the results recover accurately both the Kondo induced peak in the specific heat at low temperatures as well as the high-temperature peak due to the resonant level. The approach applies to multiorbital and multichannel Anderson impurity models with arbitrary local Coulomb interactions. An application to the Ohmic two-state system and the anisotropic Kondo model is also given, with comparisons to Bethe ansatz calculations. The approach could also be of interest within other impurity solvers, for example, within quantum Monte Carlo techniques.

Enhancing light-harvesting power with coherent vibrational interactions: A quantum heat engine picture

NASA Astrophysics Data System (ADS)

Killoran, N.; Huelga, S. F.; Plenio, M. B.

2015-10-01

Recent evidence suggests that quantum effects may have functional importance in biological light-harvesting systems. Along with delocalized electronic excitations, it is now suspected that quantum coherent interactions with certain near-resonant vibrations may contribute to light-harvesting performance. However, the actual quantum advantage offered by such coherent vibrational interactions has not yet been established. We investigate a quantum design principle, whereby coherent exchange of single energy quanta between electronic and vibrational degrees of freedom can enhance a light-harvesting system's power above what is possible by thermal mechanisms alone. We present a prototype quantum heat engine which cleanly illustrates this quantum design principle and quantifies its quantum advantage using thermodynamic measures of performance. We also demonstrate the principle's relevance in parameter regimes connected to natural light-harvesting structures.

STIC: Photonic Quantum Computation through Cavity Assisted Interaction

DTIC Science & Technology

2007-12-28

PRA ; available as quant-ph/06060791. Report for the grant “Photonic Quantum Computation through Cavity Assisted Interaction” from DTO Luming Duan...cavity •B. Wang, L.-M. Duan, PRA 72 (in press, 2005) Single-photon source Photonic Quantum Computation through Cavity-Assisted Interaction H. Jeff Kimble...interaction [Duan, Wang, Kimble, PRA 05] • “Investigate more efficient methods for combating noise in photonic quantum computation ” • Partial progress