There has been a significant progress in ab initio approaches to the structure of light nuclei. Starting from realistic two- and three-nucleon interactions the ab initio no-core shell model (NCSM) predicts low-lying levels in p-shell nuclei. It is a ...

The ab initio no-core shell model (NCSM) is extended to include a realistic three-body interaction in calculations for p-shell nuclei. They present results of first applications using the Argonne V8' nucleon-nucleon (NN) potential and the Tucson-Melbourne...

... Abstract : The results of ab initio calculations based on the density-functional method and using the norm-conserving pseudopotentials for the ...

There has been a significant progress in ab initio approaches to the structure of light nuclei. Starting from realistic two- and three-nucleon interactions the ab initio no-core shell model (NCSM) can predict low-lying levels in p-shell nuclei. It is a ...

There has been a significant progress in ab initio approaches to the structure of light nuclei. Starting from realistic two- and three-nucleon interactions the ab initio no-core shell model (NCSM) can predict low-lying levels in p-shell nuclei. It is a ...

... Abstract : Results are presented from ab initio quantum chemical calculations on the ground state potential energy surface for the open shell ...

We demonstrate the existence of multiple converging sequences in the ab initio no-core shell model. By examining the underlying theory of effective operators, we expose the physical foundations for the alternative pathways to convergence. This leads us to propose a revised strategy for evaluating effective ...

This contribution reviews a number of applications of the ab initio no-core shell model (NCSM) within nuclear physics and beyond. We will highlight a nuclear-structure study of the A = 12 isobar using a chiral NN + 3NF interaction. In the spirit of this workshop we will also mention the new development of the NCSM ...

... from federally funded research, testing and training ... for Research Development Test and Evaluation ... of Molecular Modelling and Ab initio Molecular ...

There has been a significant progress in ab initio approaches to the structure of light nuclei. Starting from realistic two- and three-nucleon interactions the ab initio no-core shell model (NCSM) predicts low-lying levels in p-shell nuclei. It is a ...

The authors present a newly developed, ab-initio, self-consistent procedure for predictive calculations of electronic and related properties of ferroelectric materials. Known as the Bagayoko, Zhao, and Williams (BZW) procedure, this approach resolves the long-standing disagreement between experimental and theoretical conduction bands, in general, and band gaps, in particular, ...

Ab initio theoretical investigations of the dynamics and thermodynamics of a compressed Ne crystal performed using a model that explicitly takes account of the deformation of the electronic shells in the dipole approximation are presented. A dynamical matrix based on a non-empirical short-range repulsive potential ...

We outline the ab initio no core shell model and present recent results. Nuclear properties are evaluated with two-nucleon (NN) and three-nucleon interactions (TNI) derived within effective field theory (EFT) based on chiral perturbation theory (ChPT). Fitting two available parameters of the TNI generates good ...

The structure and reactions of light nuclei represent fundamental and formidable challenges for microscopic theory based on realistic strong interaction potentials. Several ab initio methods have now emerged that provide nearly exact solutions for some nuclear properties. The ab initio no core ...

There has been significant progress in the ab initio approaches to the structure of light nuclei. One such method is the ab initio no-core shell model (NCSM). Starting from realistic two- and three-nucleon interactions this method can predict low-lying levels in ...

We construct effective 2- and 3-body Hamiltonians for the p-shell by performing 12{h_bar}{Omega} ab initio no-core shell model (NCSM) calculations for A=6 and 7 nuclei and explicitly projecting the many-body Hamiltonians onto the 0{h_bar}{Omega} space. We then separate these effective ...

We outline two complementary approaches based on the no core shell model (NCSM) and present recent results. In the ab initio approach, nuclear properties are evaluated with two-nucleon (NN) and three-nucleon interactions (TNI) derived within effective field theory (EFT) based on chiral perturbation theory (ChPT). ...

We discuss the motivation, theory, and formulation of the ab initio No-Core Shell Model (NCSM). In this method the effective Hamiltonians are derived microscopically from realistic nucleon-nucleon (NN) and theoretical three-nucleon (NNN)potentials, as a function of the finite harmonic-oscillator (HO) basis space. ...

We discuss the motivation, theory, and formulation of the ab initio No-Core Shell Model (NCSM). In this method the effective Hamiltonians are derived microscopically from realistic nucleon-nucleon (NN) and theoretical three-nucleon (NNN) potentials, as a function of the finite harmonic-oscillator (HO) basis space. ...

Advances achieved during recent years in model and ab initio descriptions of fission of metal clusters are reviewed. We focus on developments in ab initio treatment of the electronic subsystem within the jellium background model, as well as on applications of potential ...

We discuss the no-core shell model approach, an ab initio method with effective Hamiltonians derived from realistic nucleon-nucleon (NN) potentials as a function of the finite harmonic-oscillator (HO) basis space. We present results for three and four nucleon systems in model spaces that ...

The No Core Shell Model (NCSM) is an ab initio method for calculating the properties of light nuclei, up to about A = 20, in which all A nucleons are treated as being active. It is difficult to go to larger A values due to the rapid grow of the basis spaces required in order to obtain converged results. In this ...

Absolute cross sections have been determined following single neutron knockout reactions from 10Be and 10C at intermediate energy. Nucleon density distributions and bound-state wave function overlaps obtained from both variational Monte Carlo (VMC) and no core shell model (NCSM) ab initio calculations have been ...

Absolute cross sections have been determined following single neutron knockout reactions from {sup 10}Be and {sup 10}C at intermediate energy. Nucleon density distributions and bound-state wave function overlaps obtained from both variational Monte Carlo (VMC) and no core shell model (NCSM) ab initio calculations ...

Absolute cross sections have been determined following single neutron knockout reactions from Be10 and C10 at intermediate energy. Nucleon density distributions and bound-state wave function overlaps obtained from both variational Monte Carlo (VMC) and no core shell model (NCSM) ab initio calculations have been ...

Final report for a research program in theoretical nuclear physics to develop methods and computer programs to perform ab initio calculations for light nuclei ranging from Helium to Oxygen. The method employed is based effective interaction theory within the framework of the shell model. The principal ...

We describe the development and application of the ab initio No-Core shell Model, in which the effective Hamiltonians are derived microscopically from realistic, high-quality nucleon-nucleon (NN) potentials plus various realistic three-nucleon (NNN) potentials, as a function of the finite harmonic-oscillator (HO) ...

Recently, charge radii and ground-state electromagnetic moments of Li and Be isotopes were measured precisely. We have performed large-scale ab initio no-core shell model calculations for these isotopes using high-precision nucleon-nucleon potentials. The isotopic trends of our computed charge radii and quadrupole ...

Recently, charge radii and ground-state electromagnetic moments of Li and Be isotopes were measured precisely. We have performed large-scale ab initio no-core shell model calculations for these isotopes using high-precision nucleon-nucleon potentials. The isotopic trends of our computed charge radii and quadrupole ...

Recently, charge radii and ground-state electromagnetic moments of Li and Be isotopes were measured precisely. We have performed large-scale ab initio no-core shell model calculations for these isotopes using high-precision nucleon-nucleon potentials. Our computed charge radii, quadrupole and magnetic-dipole ...

We report preliminary large scale ab initio calculations of ground and excited states of {sup 16}O using quantum chemistry inspired coupled cluster methods and realistic two-body interactions. By using the renormalized Hamiltonians obtained with a no-core G-matrix approach, we obtain the virtually converged results at the level of two-body interactions. ...

The exact treatment of nuclei starting from the constituent nucleons and the fundamental interactions among them has been a long-standing goal in nuclear physics. Above all nuclear scattering and reactions, which require the solution of the many-body quantum-mechanical problem in the continuum, represent an extraordinary theoretical as well as computational challenge for ab ...

Both the no-core shell model and the effective interaction hyperspherical harmonic approaches are applied to the calculation of different response functions to external electromagnetic probes, using the Lorentz integral transform method. The test is performed on the four-body nuclear system, within a simple potential model. The quality ...

Following atomic photoionization, the abrupt change in potential can lead to secondary ionization of an outer-shell electron in a phenomenon known as shake-off, a process which gives rise to the asymmetric K? profile and satellite lines. Investigation of chemical effects and relativistic quantum mechanics requires a theoretical determination of these satellite intensities; ...

The structure of a Zr{sub 73}Pt{sub 27} metallic glass, which forms a Zr{sub 5}Pt{sub 3} (Mn{sub 5}Si{sub 3}-type) phase having local atomic clusters with distorted icosahedral coordination during the primary crystallization, has been investigated by means of x-ray diffraction and combining ab initio molecular-dynamics (MD) and reverse Monte Carlo (RMC) ...

Towards microscopic calculations of nuclear reaction rates Thomas Neff Nuclear Physics Introduction Nuclear Physics in Astrophysics III, 03/29 � realistic NN interaction fitted to phase shifts � NNN-Core Shell Model) #12;Reactions with ab initio Methods Introduction Nuclear Physics in Astrophysics III, 03

We report on large-scale applications of the ab initio, no-core shell model with the primary goal of achieving an accurate description of nuclear structure from the fundamental inter-nucleon interactions. In particular, we show that realistic two-nucleon interactions are inadequate to describe the low-lying ...

. into chemical models of the circumstellar envelope surrounding the carbon star IRC]10216 and the dark cloud TMC IRC]10216. In dark clouds, typical ratios of the cyclic versus the linear isomer are near unity, but decrease to 0.2 ^ 0.1 around the carbon star. In particular, the circumstellar shell of IRC]10216 contains

We report on an ab initio calculation of the {sup 4}He total photo-absorption cross section using two- and three-nucleon interactions based upon chiral effective field theory. The microscopic treatment of the continuum problem is achieved using the Lorentz integral transform method, applied within the no-core shell ...

We report on applications of the ab initio, no-core shell model with the primary goal of achieving an accurate description of nuclear structure and reactions from the fundamental inter-nucleon interactions. We show that realistic two-nucleon interactions are inadequate to describe the low-lying structure of {sup ...

We extend the ab initio no-core shell model/resonating-group method (NCSM/RGM) to projectile-target binary-cluster states where the projectile is a deuteron. We discuss the formalism in detail and give algebraic expressions for the integration kernels. Using a soft similarity-renormalization-group evolved chiral ...

Ab initio quantum mechanical calculations on small hydration complexes involving the nitrate anion are reported. The self-consistent field method with accurate basis sets has been applied to compute completely optimized equilibrium geometries, vibrational frequencies, thermochemical parameters, and stable site labilities of complexes involving 1, 2, and 3 ...

The ab initio No-Core Shell Model (NCSM) has recently been expanded to include nucleon-nucleon (NN) and three-nucleon (3N) interactions at the three-body cluster level. Here it is used to predict binding energies and spectra of p-shell nuclei based on realistic NN and 3N interactions. It is ...

... developed algorithms to quantify the quality of monitored ... recognition, and ab initio modeling on high ... acid sequence using a fuzzy mean operator ...

The adsorption energies of methane and ethane in zeolites are investigated with ab initio molecular orbital theory and density functional theory. In this work we have used zeolite cluster models containing two, three, and five tetrahedral (Si, Al) atoms a...

An ab initio model is developed for the potentials in ionic molecular solids in which the electron covalenc within the molecular ions substantially affects the interionic interactions. By treating the intermolecular and intramolecular interactions on the ...

the parameters for a polarizable force field from ab initio quantum-chemical calculations, and a rigorous method initio quantum- chemical calculations have become an increasingly impor- tant source of fitting dataParametrizing a polarizable force field from ab initio data. I. The fluctuating point charge ...

No-core shell model (NCSM) calculations using ab initio effective interactions are very successful in reproducing experimental nuclear spectra. The main theoretical approach is the use of effective operators, which include correlations left out by the truncation of the model space to a ...

We present an overview of recent results and developments of the no-core shell model (NCSM), an ab initio approach to the nuclear many-body problem for light nuclei. In this aproach, we start from realistic two-nucleon or two- plus three-nucleon interactions. Many-body calculations are performed using a finite ...

Ab initio no-core shell-model solutions for the structure of light nuclei are shown to be dominated by low-spin and high-deformation configurations. This implies that only a small fraction of the full model space is important for a description of bound-state properties of light nuclei. It further points to the fact ...

We report the microscopic origins of the anomalously suppressed beta decay of C14 to N14 using the ab initio no-core shell model with the Hamiltonian from the chiral effective field theory including three-nucleon force terms. The three-nucleon force induces unexpectedly large cancellations within the p ...

The No Core Shell Model (NCSM) has been successful in describing the properties of light nuclei, A <= 16, starting from the fundamental interactions among the A nucleons, but it is currently difficult to extend the NCSM to heavier nuclei, because of the extremely large model spaces involved in the calculations. We present a new ...

We present first ab initio no-core shell model (NCSM) calculations using similarity renormalization group (SRG) transformed chiral two-nucleon (NN) plus three-nucleon (3N) interactions for nuclei throughout the p-shell, particularly C12 and O16. By introducing an adaptive importance truncation ...

The first hydration shell of the deprotonated glycine is built up by the discrete hydration model. The potential energy surfaces (PESs) of the deprotonated glycine and its hydration complexes with different number of water molecules have been scanned by the Monte Carlo multiple minimum (MCMM) conformational search analysis with the MMFFs force field. Then ...

The rotational mechanism of the NH{sub 4}{sup +} ion in water is analyzed by using both semiempirical (AM1) and ab initio (6-31G* SCF level) methods. AM1 predicts rapid rotation at any degree of first solvent shell hydration from n = 1-6. These results are considered artifactual since AM1 favors ion-water structures of a type not found ...

We build a new ab initio many-body approach [1] capable of describing simultaneously both bound and scattering states in light nuclei, by combining the resonating-group method [2] with the ab initio no-core shell model [3]. In this way, we complement a microscopic-cluster ...

Ab initio molecular orbital calculations were performed and thermochemical parameters estimated for 46 species involved in the oxidation of hydroxylamine in aqueous nitric acid solution. Solution-phase properties were estimated using the several levels of theory in Gaussian03 and using COSMOtherm. The use of computational chemistry calculations for the ...

The ab initio no-core shell model (NCSM) is a well-established theoretical framework aimed at an exact description of nuclear structure starting from high-precision interactions between the nucleons. In the NCSM we consider a system of A point-like, non-relativistic nucleons that interact by realistic inter-nucleon ...

Equations are discussed for computing, from ab initio wavefunctions, average values of quantities like S A S B which appear in the Heisenberg model Hamiltonian of magnetism. These equations are based on projection operators onto local regions of space. They result in local spin operators S A which obey the definition of angular ...

The symplectic symmetry of eigenstates for the 0{sub gs}{sup +} in {sup 16}O and the 0{sub gs}{sup +} and lowest 2{sup +} and 4{sup +} configurations of {sup 12}C that are well-converged within the framework of the no-core shell model with the JISP16 realistic interaction is examined. These states are found to project at the 85-90% level onto very few ...

piezoelectric parts. The spontaneous part is modeled with an ab initio result of a theoretical calculation, while the piezoelectric ...

The generalized two-dimensional Peierls-Nabarro (PN) model7 for studying interfaces is developed further, where an exact generalized stacking fault energy ?-surface obtained from ab initio calculations acts as an input function for the generalized PN model. Using the multiscale modeling ...

We are presenting the first ab initio structure investigation of the loosely bound {sup 11}Be nucleus, together with a study of the lighter isotope {sup 9}Be. The nuclear structure of these isotopes is particularly interesting due to the appearance of a parity-inverted ground state in {sup 11}Be. Our study is performed in the framework of the ...

We present the first ab initio structure investigation of the loosely bound {sup 11}Be nucleus, together with a study of the lighter isotope {sup 9}Be. The nuclear structure of these isotopes is particularly interesting because of the appearance of a parity-inverted ground state in {sup 11}Be. Our study is performed in the framework of the ...

The solvation of the lithium and sodium ions in dimethyl sulfoxide solution was theoretically investigated using ab initio calculations coupled with the hybrid cluster-continuum model, a quasichemical theory of solvation. We have investigated clusters of ions with up to five dimethyl sulfoxide (DMSO) molecules, and the bulk solvent was ...

such as H2 (see ref. 11 and references therein), to the best of our knowledge, the only quantum-chemical ab as an Advance Article on the web 16th April 2009 DOI: 10.1039/b822262b By means of non-perturbative ab initio antiaromatic rings with less than one hundred carbon atoms. I. Introduction The full ab initio ...

Results of ab initio Hartree-Fock calculations are presented for the nine-coordination-shell cluster Be{sub 69}. Binding energy, ionization potential, electrical field gradient, nuclear-electrostatic potential, diamagnetic shielding constant, second moments of charge, and Mulliken populations are reported for several electronic states. ...

Results are presented from ab initio quantum chemical calculations on the ground state potential energy surface for the open shell doublet reaction: HNO + NO right arrow N2O + OH. (I) This reaction is thought to be Important in the sustained combustion of...

Tue, Dec 8, Razvan Caracas (ENS), Ab initio Modeling of Planetary Ices (THIS TALK IS AT 1:00 PM IN 183-328) � Privacy / Copyrights ...

Ab Initio calculations for defects and impurities in elemental and compound semiconductors Characterization of defects and impurities in compound semiconductors Modeling of...

... Corporate Author : BATTELLE MEMORIAL INST RESEARCH TRIANGLE PARK NC. ... high level ab initio SCF and configuration interaction methods. ...

... For example, ab initio quantum chemical calculations when combined with reaction rate theory and kinetics modeling can, in principle, be capable ...

Such trained functions can then be used either for {\\em ab-initio} prediction or ... Category 3: Optimization Software and Modeling Systems (Parallel Algorithms ) ...

... profiles and three-dimensional quantitative structure-activity relationship pharmacophores using ab initio quantum chemical and pharmacophore ...

... fuels requires an interdisciplinary approach involving ab initio modeling, synthesis ... value of high speed video and quantum chemical calculations to ...

... At present experimental data for ternary Ni-Al-W alloys is not available, and estimates of the accuracy of the Mukai model for liquid density in this ...

... dependent densities in the multicomponent RENE-N4 superalloy, and estimates of the accuracy of the Mukai model for liquid density in this system ...

Dec 8, 2009 ... We examine different molecular structures of nitrogen based on recent observations for analog systems. A structure with Immm symmetry and ...

... cysteinyl form has been further supported by nuclear magnetic resonance and Raman spectra of the 390 nm intermediate (9,10). The ... ...

... derivatives (first and second) calculated by ab initio quantum chemical techniques (Maple, Dinur, and Hagler 1988; Hagler et al. ...

Mar 1, 2011 ... Conformational Characteristics of Poly(tetrafluoroethylene) (PTFE) Based Upon Ab Initio Electronic Structure Calculations on Model Molecules ...

Ab initio calculations of valence shell ionization potentials have shown that orbital relaxation and correlation differences usually make contributions of comparable magnitude. In marked contrast to this observation is the situation for deep core ionizati...

We review the application of effective operator formalism to the ab initio no core shell model (NCSM). For short-range operators, such as the nucleon-nucleon potential, the unitary-transformation method works extremely well at the two-body cluster approximation and good results are obtained for the binding energies ...

We review the application of effective operator formalism to the ab initio no core shell model (NCSM). For short-range operators, such as the nucleon-nucleon potential, the unitary-transformation method works extremely well at the two-body cluster approximation and good results are obtained for the binding energies ...

The variation with excitation energy of the line shapes of the Cu K{alpha}{sub 1,2} x-ray spectrum was measured with high energy resolution near the K-shell threshold. Fits with ab initio Dirac-Fock calculated spectra allow us to estimate separately the magnitudes and energy variations of the 3d electron shakeup and shakeoff ...

Equations are proposed for computing from ab initio wave functions quantities like , which appear in the Heisenberg model Hamiltonian of magnetism. These equations are based on projection operators derived from L�wdin orthogonalization. They result in local spin operators SA which obey the definition of angular momentum ...

High-resolution spectroscopy of a hot tokamak plasma seeded with argon ions and interacting with an energetic, short-pulse neutral hydrogen beam was used to obtain a high-resolution K-shell x-ray spectrum formed solely by charge exchange. The observed K-shell emission of Ar{sup 16+} is dominated by the intercombination and forbidden lines, providing clear ...

High-resolution spectroscopy of a hot tokamak plasma seeded with argon ions and interacting with an energetic, short-pulse neutral hydrogen beam was used to obtain a high-resolution K -shell x-ray spectrum formed solely by charge exchange. The observed K -shell emission of Ar16+ is dominated by the intercombination and forbidden lines, providing clear ...

High-resolution spectroscopy of hot tokamak plasma seeded with argon ions and interacting with an energetic, short-pulse neutral hydrogen beam was used to obtain the first high-resolution K-shell x-ray spectrum formed solely by charge exchange. The observed K-shell emission of Ar{sup 16+} is dominated by the intercombination and forbidden lines, providing ...

The cascade L-shell x-ray emission as an incident polarized and unpolarized monochromatic radiation overpass the 1s ionization threshold is investigated for the metallic Fe by means of moderate resolution, quantitative x-ray spectrometry. A full ab initio theoretical investigation of the L-shell x-ray emission ...

We demonstrate an atomistic nucleation and growth mechanism for single-wall carbon nanotubes (SWNTs) on catalytic nanoparticle surfaces based on a core-shell model. We show by ab initio calculations that strain relief between the metal core and carbon shell plays a crucial role in facilitating ...

In this paper we review the existing theoretical literature on hydrogen storage in single-walled carbon nanotubes. The importance of theoretical simulations for understanding the adsorption procedure and for improving the storage capacity of these nano-materials is underlined. We report two different categories of theoretical approach used for this purpose, i.e. classical ...

In this work we discuss the summation of the Parquet class of diagrams within Green�s function theory as a possible framework for ab initio nuclear structure calculations. The theory is presented and some numerical details are discussed, in particular the approximations employed. We apply the Parquet method to a simple model, and ...

Polynomial expressions for the elastic tensor coefficients, the bulk, the shear and Young�s moduli, the speed of sound for longitudinal and transverse waves, the equation of state and the x coordinate of the sulfur atom in pyrite are reported based on ab initio calculations in the range of 0-135 GPa. Comparison with published experimental data indicates ...

We perform ab initio molecular dynamics simulations to study the dissociation of NaCl in water. The potential of mean force (PMF) between the two ions is determined using the constrained-force method. The simulation windows corresponding to the contact and solvent-separated minima, and the transition state in between, are further analyzed to determine the ...

High-resolution photoelectron spectra of RgS- (Rg = Ne, Ar, and Kr) were obtained using slow electron velocity-map imaging (SEVI). The SEVI spectra reveal well-resolved vibrational transitions between multiple spin-orbit states of RgS- and RgS, both of which are open-shell species. Detailed assignments are made by comparison with theoretical simulations based on high level ...

High-resolution photoelectron spectra of RgS(-) (Rg = Ne, Ar, and Kr) were obtained using slow electron velocity-map imaging (SEVI). The SEVI spectra reveal well-resolved vibrational transitions between multiple spin-orbit states of RgS(-) and RgS, both of which are open-shell species. Detailed assignments are made by comparison with theoretical simulations based on high level ...

For the first time the differential cross section for the elastic neutron-triton (n-H3) and neutron-deuteron (n-H2) scattering at 14.1 MeV has been measured by using an inertial confinement fusion facility. In these experiments, which were carried out by simultaneously measuring elastically scattered H3 and H2 ions from a deuterium-tritium gas-filled inertial confinement fusion capsule implosion, ...

Atomic and electronic structures of the electronically magic Na{sub 59}{sup +} cluster are investigated using density functional theory and an ab initio pseudopotential. Two atomically closed-shell structures are found, but none of these 'double-magic' structures is the global ground state at T=0. Simulated annealing ...

We compute the binding energy of neutron-rich oxygen isotopes and employ the coupled-cluster method and chiral nucleon-nucleon interactions at next-to-next-to-next-to-leading order with two different cutoffs. We obtain rather well-converged results in model spaces consisting of up to 21 oscillator shells. For interactions with a momentum cutoff of 500 MeV, ...

The authors perform ab-initio calculations, by the SCF MO LCAO method, of the electronic and geometric structure of the systems CuCO /SUP n+/ (n=0, 1) and potential curves of CO, depending on the charge state of the copper, with variation of all geometric parameters. The calculations of open-shell electronic states were performed by the unrestricted SCF ...

The authors report the results of ab initio density functional theory calculations of the NMR chemical shift of liquid water and hexagonal ice. Depending on the structural model used, the calculated isotropic shift of ice Ih with respect to the gas phase is {minus}8.0 {+-} 0.2 or {minus}8.1 {+-} 0.1 ppm for the proton, and {minus}48.6 ...

The ab initio embedded cluster method coupled with correlated spin-orbit calculations has been used to interpret the excitation spectrum of a Bi(3+)-doped yttria crystal. Our results indicate that the Bi(3+) impurity can absorb light over a wider energy range in the C(2) site than in the S(6) site. Even if the computed absorption energies seem to be about ...

The ab initio embedded cluster method coupled with correlated spin-orbit calculations has been used to interpret the excitation spectrum of a Bi3+-doped yttria crystal. Our results indicate that the Bi3+ impurity can absorb light over a wider energy range in the C2 site than in the S6 site. Even if the computed absorption energies seem to be about 0.4 eV ...

We study a trapped system of fermions with a zero-range two-body interaction using the shell-model Monte Carlo method, providing ab initio results for the low particle number limit where mean-field theory is not applicable. We present results for the N -body energies as function of interaction strength, particle number, and ...

We report the results of a large-scale ab initio simulation of an intergranular glassy film (IGF) model in ?-Si3N4. It is shown that the stress-strain behavior under uniaxial load in the model with prismatic surfaces and few defective bonds is very different from an earlier IGF model with basal ...

One of the greatest challenges of nuclear physics today is the development of a quantitative microscopic theory of low-energy reactions on light nuclei. At the same time, technical progress on the theoretical front is urgent to match the major experimental advances in the study of exotic nuclei at the radioactive beam facilities. We build a new ab initio ...

First principles Hellmann-Feynman molecular dynamics (HFMD) results for molten NaCl at a single state point are reported. The effect of induction forces on the structure and dynamics of the system is studied by comparison of the partial radial distribution functions and the velocity and force autocorrelation functions with those calculated from classical MD based on rigid-ion and ...

We develop a new ab initio many-body approach ootnotetextS. Quaglioni and P. Navratil, arXiv:0804.1560. capable of describing simultaneously both bound and scattering states in light nuclei, by combining the resonating-group method ootnotetextY. C. Tang et al., Phys. Rep. 47, 167 (1978); K. Langanke and H. Friedrich, Advances in Nuclear Physics, Plenum, ...

Starting from the Argonne V18 nucleon-nucleon interaction and using the Unitary Correlation Operator Method, a correlated interaction vUCOM has been constructed, which is suitable for calculations within restricted Hilbert spaces. In this work we employ the vUCOM in Hartree-Fock, perturbation-theory and RPA calculations and we study the ground-state properties of various ...

Using a 58Ni(46Ti, ?2n) reaction, a total of 24 different residual nuclei were identified. Among them were 98Cd and 97Ag. The level scheme of 98Cd was extended to J?=(15+). An isomeric state at 6634 keV excitation energy was confirmed. This state decays by a 4207 keV transition feeding the known 8+ state. The level scheme of 97Ag was also extended to J?=(33/2+) and the half-lives of two isomeric ...

. The previous ab initio results on lattices of K atoms for coordination numbers z 8, 4, and 2 are analyzed these DFT results for K into contact with a simple and physically appealing quantum-chemical model proposed conclusions are given at the end of the paper. II. THEORETICAL METHOD We have performed the ab ...

Ab-initio Calculations to Model Anomalous Fluorine Behavior Milan Diebel1 and Scott T. Dunham2 1 Engineering, University of Washington, Seattle, WA 98195-2500, USA ABSTRACT Implanted fluorine has been motivated to understand the behavior of implanted fluorine in silicon by experiments which suggest

By analogy with the elastic theory of solid shells1 and fluid membranes,2 it has been suggested that fullerenes, at least large ones, might somehow resemble the classic elastic continuum, as indicated by Schnur.3 Some related works dealt with nanotubes do show positive evidence for this suggestion.4 Here we propose an elastic continuum model appropriate to ...

State-of-the-art, calibrated ab initio quantum chemical calculations have been performed to obtain accurate structures, energies, and vibrational frequencies of the lowest singlet states of HNS and NSH, which are closed-shell states. Enthalpies of formati...

X-ray absorption fine structure (XAFS) data from copper, gold, and germanium are analyzed in the framework of the model-independent Bayes-Turchin approach. Compared to earlier treatments, we also obtain spring constants, besides shell radii, Debye-Waller (DW) parameters, and anharmonicity parameters. The use of spring constants instead of DW parameters ...

Gaussian 76 is a general-purpose computer program for ab initio Hartree-Fock molecular orbital calculations. It can handle basis sets involving s, p and d-type gaussian functions. Certain standard sets (STO-3G, 4-31G, 6-31G*, etc.) are stored internally for easy use. Closed shell (RHF) or unrestricted open shell ...

We present a microscopic model of the interaction and adsorption mechanism of simple organic molecules on SiC surfaces as obtained from ab initio molecular dynamics simulations. Our results open the way to functionalization of silicon carbide, a leading candidate material for bio-compatible devices.

Ab initio electronic-structure calculations are combined with empirical bond-additivity corrections to yield thermochemical properties of gas-phase molecules. A self-consistent set of heats of formation for molecules in the Si-H, Si-H-Cl, Si-H-F, Si-N-H a...

The reaction SiH4 + H(-) to SiH5(-) is investigated by employing ab initio quantum chemical techniques. With respect to silane and a hydride ion, a trigonal-bipyramidal form of SiH5(-) is found to be stable by 16.9 kcal/mol and a tetragonal-pyramidal form...

The GaAs(100) surface is modeled by using atomic clusters in order to study the effects of passivation with sulfur. Both the Ga- and the As-terminated surfaces are tied off with S atoms in a 2 {times} 1 reconstruction. The most stable structure is established on the basis of ab initio Hartree-Fock calculations. It is found that after ...

The project began March 13, 2006, allocated for three years, and received a one year extension from March 13, 2009 to March 12, 2010. It has now completed 48 of 48 total months. The project was focused on using ab initio methods to gain insights into radi...

The electron transfer (ET) properties of 10- and 12-vertex carboranes are investigated by the ab initio Hartree-Fock method within the Marcus-Hush (MH) two-state model and the Koopman theorem (KT) approach. The calculated value of the ET coupling matrix e...

Ab initio molecular dynamics is used to compute the thermal conductivity of hydrogen at 80 g cm{sup -3} and temperature up to 800 eV. Pressures and ionic structure are compared with orbital-free calculations. Thermal conductivity is evaluated using the Kubo-Greenwood formula and is compared with models currently used in hydrodynamical ...

The configuration interaction (CI) approach to solving the nuclear many-body problem, also known as the interacting shell model, has proven to be powerful tool in understanding the structure of nuclei. The principal criticism of past applications of the shell model is the reliance on empirical tuning to interaction ...

A theoretical composite approach, termed ATOMIC for Ab initio Thermochemistry using Optimal-balance Models with Isodesmic Corrections, is introduced for the calculation of molecular atomization energies and enthalpies of formation. Care is taken to achieve optimal balance in accuracy and cost between the various components contributing ...

The No-Core Shell Model (NCSM) is a powerful ab-initio tool, used to calculate observables in light nuclei (A<16), starting from realistic two- and three-body forces. However, most of these calculations become increasingly difficult to perform as the number of nucleons is inreased. Even when soft, unitary transformed interactions ...

Insight gained from projected No Core Shell Model calculations in the p-shell [1] can now be utilized to obtain information about and to derive effective Standard Shell Model (SSM) single particle energies (SPEs) and two-body matrix elements (TBMEs) for heavier nuclei. Here we report on a NCSM ...

We propose an importance truncation scheme for the no-core shell model, which enables converged calculations for nuclei well beyond the p-shell. It is based on an a priori measure for the importance of individual basis states constructed by means of many-body perturbation theory. Only the physically relevant states of the no-core ...

A modified Poisson-Boltzmann analysis is made of the double layer interaction between two silica surfaces and two alumina surfaces in chloride electrolyte. The analysis incorporates nonelectrostatic ion-surface dispersion interactions based on ab initio ionic excess polarizabilities with finite ion sizes. A hydration model for the ...

The potassium trimer is investigated in its lowest electronic doublet states, employing several high-level ab initio methods (coupled cluster with single, double, and noniterative triple excitations, multiconfiguration self-consistent field, and multireference Rayleigh-Schr�dinger perturbation theory of second order). One-dimensional cuts through the ...

No-core shell model (NCSM) calculations using ab initio effective interactions are very successful in reproducing the experimental nuclear spectra. While a great deal of work has been directed toward computing effective interactions from bare nucleon-nucleon (NN) and three-nucleon forces, less progress has been ...

No-core shell model (NCSM) calculations using ab initio effective interactions are very successful in reproducing the experimental nuclear spectra. While a great deal of work has been directed toward computing effective interactions from bare nucleon-nucleon (NN) and three-nucleon forces, less progress has been ...

We review results of our recent large-scale computer simulations of radiation-induced point defects, excitons and polarons in ABO3 perovskite crystals, focusing mostly on KNbO3 and KTaO3 as representative examples. We have calculated the atomic and electronic structure of defects, their optical absorption, defect-induced electron density redistribution, and activation energies for defect ...

We present the results of a benchmark experiment aimed at validating recent calculation techniques for the emission properties of medium and high-Z multicharged ions in hot plasmas. We use space- and time-resolved M-shell x-ray spectroscopy of a laser-produced gas jet xenon plasma as a primary diagnostic of the ionization balance dynamics. We perform measurements of the ...

We present the first implementation of transient vibrational Stark-effect spectroscopy as an ultrafast probe of solvation dynamics. The method is applied to the phototriggered intramolecular charge-transfer reaction of Betaine-30, where the vibrational Stark shifts of the nearby solvent molecules--arising from the change in the electrostatic environment--are measured using a three-pulse photon ...

In this commentary the challenges faced in the application of wavefunction-based ab initio methods to (open-shell) transition metal complexes of (bio)inorganic interest are briefly touched on. Both single-reference and multireference methods are covered. It is stressed that the generation and nature of the reference wavefunction is a ...

In this chapter, four topics are treated. (1) Fundamental constituents and interactions of matter and the properties of nuclear forces (experimental facts and phenomenological and meson-field theoretical potentials). (2) Properties of nuclei (mass, binding energy, spin, moments, size, parity, isospin, and characteristic level schemes). (3) Nuclear states and excitations and individual and ...

Simulations of the tetravalent group IV metal ions, Ge(IV), Sn(IV), and Pb(IV), in aqueous solution were performed using ab initio quantum mechanical charge field molecular dynamics (QMCF MD). The process of hydrolysis, which occurred for each of the metal ions, was analyzed in terms of the time evolution of solvent configuration. Several important factors ...

We perform coupled-cluster and diffusion Monte Carlo calculations of the energies of circular quantum dots up to 20 electrons. The coupled-cluster calculations include triples corrections and a renormalized Coulomb interaction defined for a given number of low-lying oscillator shells. Using such a renormalized Coulomb interaction brings the coupled-cluster calculations with ...

In this work we show how the ab initio determination of van der Waals coefficients within time-dependent density functional theory can be used to build efficient and accurate atomistic models that describe the long-range interactions of proteins with other proteins and of proteins with semi-conducting surfaces. The ...

Clear evidence for symplectic symmetry in low-lying states of {sup 12}C and {sup 16}O is reported. Eigenstates of {sup 12}C and {sup 16}O, determined within the framework of the no-core shell model using the JISP16 NN realistic interaction, typically project at the 85-90% level onto a few of the most deformed symplectic basis states that span only a small ...

Clear evidence for symplectic symmetry in low-lying states of {sup 12}C and {sup 16}O is reported. Eigenstates of {sup 12}C and {sup 16}O, determined within the framework of the no-core shell model using the J-matrix inverse scattering potential with A{<=}16 (JISP16) nucleon-nucleon (NN) realistic interaction, typically project at the 85%-90% level ...

We have performed extensive ab initio and classical MD simulations of benzene in water in order to examine the unique solvation structures that are formed. Qualitative differences between classical and ab initio MD simulations are found and the importance of various technical simulation parameters is examined. Our ...

A model for the evolution of conduction and valence bands of IIIA-VA (InAs, GaAs, and InP) semiconductors under (001) biaxial strain is developed. The model is based on the ab initio calculations which take into account finite strain dependent relaxation of the reference levels. The results of ...

The ab initio/classical free energy perturbation (ABC-FEP) method proposed previously by Wood et al. [J. Chem. Phys. 110, 1329 (1999)] uses classical simulations to calculate solvation free energies within an empirical potential model, then applies free energy perturbation theory to determine the effect of changing the empirical ...

We present a combined computational and experimental study on structural and electric properties of recently synthesized heteroaromatic dyes and their simple aggregates. Ab initio and density functional theory calculations are carried out to investigate ground state and excited state properties along with their modulation induced by the solvent described ...

Results from several commonly used approximate methods of evaluating electrostatic interactions have been compared to the rigorous, nonexpanded electrostatic energies at both uncorrelated and correlated levels of theory. We examined a number of energy profiles for both hydrogen bonded and stacked configurations of the nucleic acid base pairs. We found that the penetration effects play an extremely ...

The molecular cluster model approach for the description of processes at surface is presented. It involves using finite clusters which contain surface atoms interacting with atomic or molecular adsorbates. Accurate ab initio wavefunctions can be obtained ...

deviation (RMSD) to native fragments of up to 61 residues [10]. Using the ROSETTA program-RMSD ROSETTA simulation, but the central-resolution models for small single-domain proteins. Compared with other ab initio modeling methods such as ROSETTA

A new physical model is put forth to allow the prediction of electron transfer rates and distances for (i) intramolecular transfer from an n > or = 3 Rydberg orbital on a positive site to a disulfide or amide bond site and (ii) intermolecular transfer from an anion donor to an n > or = 3 Rydberg orbital of a positively charged polypeptide. Although ...

A model complex of the hexahydrated zinc(ii) cation with one water substituted by ammonia in aqueous solution has been studied by hybrid ab initio quantum mechanical/molecular mechanical (QM/MM) molecular dynamics (MD) at the double-zeta Hartree-Fock (HF) quantum mechanical level. The first solvation shell, ...

Overlap functions for one-nucleon removal are calculated as solutions of the inhomogeneous equation. The source term for this equation is generated by the 0(Planck constant/2pi)omega no-core shell-model wave functions and the effective nucleon-nucleon (NN) interactions that fit oscillator matrix elements derived from the NN scattering data. For the lightest A<=4 nuclei ...

Overlap functions for one-nucleon removal are calculated as solutions of the inhomogeneous equation. The source term for this equation is generated by the 0?? no-core shell-model wave functions and the effective nucleon-nucleon (NN) interactions that fit oscillator matrix elements derived from the NN scattering data. For the lightest A?4 nuclei this method gives reasonable ...

Nuclear structure of {sup 7}Be, {sup 8}B, and {sup 7,8}Li is studied within the ab initio no-core shell model (NCSM). Starting from high-precision nucleon-nucleon (NN) interactions, wave functions of {sup 7}Be and {sup 8}B bound states are obtained in basis spaces up to 10({Dirac_h}/2{pi}){omega} and used to ...

Nuclear structure of Be7, B8, and Li7,8 is studied within the ab initio no-core shell model (NCSM). Starting from high-precision nucleon-nucleon (NN) interactions, wave functions of Be7 and B8 bound states are obtained in basis spaces up to 10?? and used to calculate channel cluster form factors (overlap integrals) ...

Nuclear structure of {sup 7}Be, {sup 8}B and {sup 7,8}Li is studied within the ab initio no-core shell model (NCSM). Starting from high-precision nucleon-nucleon (NN) interactions, wave functions of {sup 7}Be and {sup 8}B bound states are obtained in basis spaces up to 10 h bar{Omega} and used to calculate channel ...

An analysis of the vibrational spectra of the bent triatomic molecules HCO and DCO has been performed using algebraic methods. A model based on coupled U(2) algebras has been proposed for the description of the vibrational spectrum of HCO. The vibron model, based on the U(4) Lie algebras, has then been applied for the calculation of the vibrational spectra ...

The hydration of K⁺ is studied using a hierarchy of theoretical approaches, including ab initio Born-Oppenheimer molecular dynamics and Car-Parrinello molecular dynamics, a polarizable force field model based on classical Drude oscillators, and a nonpolarizable fixed-charge potential based on the TIP3P water ...

Previously, we reported an electron-water pseudopotential designed to be used in conjunction with a polarizable water model, in order to describe the hydrated electron [L. D. Jacobson et al., J. Chem. Phys. 130, 124115 (2009)]. Subsequently, we found this model to be inadequate for the aqueous electron in bulk water, and here we report a reparametrization ...

Owing to their small mass, hydrogen atoms exhibit strong quantum behavior even at room temperature. Including these effects in first-principles calculations is challenging because of the huge computational effort required by conventional techniques. Here we present the first ab initio application of a recently developed stochastic scheme, which allows to ...

Combined ab initio and micromagnetic simulations are carried out to build up a direct relationship between critical switching current Jc and geometric structure (in-plane lattice constant a and film thickness) of FePt in magnetic tunnel junctions. Ab initio calculations predict that the strain effect can ...

We present pair potentials for fluorinated methanes and their dimers with CO2 based on ab initio potential energy surfaces. These potentials reproduce the experimental second virial coefficients of the pure fluorinated methanes and their mixtures with CO2 without adjustment. Ab initio calculations on trimers are ...

We present the result of ab initio modeling of the Ge(111)-(2 � 1) surface electronic structure in the presence of donor doping atom at certain position in the surface bilayer of (2 � 1) reconstruction. We briefly compare these results with the data of experimental low temperature STM investigations. Ab ...

A new exchange-Coulomb semiempirical model potential energy surface for the He-N2 interaction has been developed. Together with two recent high-level ab initio potential energy surfaces, it has been tested for the reliability of its predictions of second-virial coefficients and bulk transport phenomena in binary mixtures of He and N2. ...

The potential energy surface for trimers of hydrogen fluoride is examined for multiple arrangements of the three-molecule cluster. Several established approaches to model the potential energy are examined, including a strictly pairwise additive potential, an established polarizable potential model, another, strictly three-body polarizable ...

By means of non-perturbative ab initio calculations, it is shown that paramagnetic closed-shell molecules are characterized by a strongly non-linear magnetic response, whose main feature consists of a paramagnetic-to-diamagnetic transition in a strong magnetic field. The physical origin of this phenomenon is rationalised on the basis ...

We construct effective two-body Hamiltonians and E2 operators for the p-shell by performing 16{h_bar}{Omega} ab initio no-core shell model (NCSM) calculations for A = 5 and A = 6 nuclei and explicitly projecting the many-body Hamiltonians and E2 operator onto the 0{h_bar}{Omega} space. We then ...

Molecular-dynamics simulations and ab initio electronic structure calculations were carried out to determine the rate of charge transfer in stoichiometric w�stite (FeO). The charge transfer of interest occurs by II/III valence interchange between nearest-neighbor Fe atoms, with the Fe(III) constituting a ``hole'' electronic defect. There are two possible ...

Aqueous solutions of a light (Nd3+), a middle (Gd3+), and a heavy (Yb3+) lanthanide ion were studied using ab initio based flexible and polarizable analytical potentials in classical molecular dynamics simulations to describe their thermodynamic, structural, and dynamic features. To avoid the spurious demise of O-H bonds, it was necessary to reparametrize ...

We derive expressions for cluster overlap integrals or channel cluster form factors for ab initio no-core shell model (NCSM) wave functions. These are used to obtain the spectroscopic factors and can serve as a starting point for the description of low-energy nuclear reactions. We consider the composite system and ...

The ab initio no-core shell model (NCSM) is a many-body approach to nuclear structure of light nuclei. The NCSM adopts an effective interaction theory to transform fundamental inter-nucleon interactions into effective interactions for a specified nucleus in a selected harmonic oscillator basis space [1]. The method ...

Almost all the ab inito studies performed so far for various (possible) Earth's inner core materials were conducted by comparing together the computed longitudinal (Vp) and shear (Vs) wave velocities to the first- order velocity term of seismological models. We here demonstrate that further constraints on the Earth's inner core composition can be provided if first-principles ...

A theoretical model of Thomson scattering in a magnetized plasma, taking spatial dispersion into account, is developed ab initio. The resulting expressions allow thermal motion to be included in the description of the plasma and remain valid for frequenci...

Ab initio (MP2/6-31G**//MP2/3-21G) calculations yield a value of about 729 kJ/ mole, ... Quantum chemical; Lubricants; Modelling; Semiempirical; Lubrication; ...

This conference was held December 4--8, 1994 in Asilomar, California. The purpose of this meeting was to provide a forum for exchange of state-of-the-art information concerning the prediction of protein structure. Attention if focused on the following: comparative modeling; sequence to fold assignment; and ab initio folding.

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We describe an implementation of the benchmark ab initio electronic structure full configuration interaction model on the Intel Touchstone Delta. Its performance is demonstrated with several calculations, the largest of which (95 million configurations, 4...

-body approaches, ab initio methods, the jellium model, dynamical mean-field theory, random phase approximation the list or to offer recommendations of additional books, contact K. Wilson, Editorial Assistant, MRS

The (MNDO) Modified Neglect of Differential Overlap, method is now established as a practical procedure for studying chemical behavior, giving results comparable with those from good ab initio models while requiring less than one-thousandth as much comput...

... higher temperatures above 650'C. Modeling at the ab initio, atomistic and ... with: self-aligning grips, a linear air bearing, piezo-actuator, miniature in ...

The efficient development of hypergolic fuels requires an interdisciplinary approach involving ab initio modeling, synthesis, and experimental physical chemistry. Candidate molecules must exhibit hypergolic ignition delay times that are fast enough to war...

The efficient development of hypergolic fuels requires an interdisciplinary approach involving ab initio modeling, synthesis, and experimental physical chemistry. Candidate molecules must exhibit hypergolic ignition delay times that are fast enough to war...

The work done in this paper is based on our earlier work on developing an extended Miedema model and then using it to downselect potential alloy systems. Our approach is to closely couple the semi-empirical methodologies to more accurate ab initio methods...

Ab-initio quantum chemical computations have been applied to a set of molecular clusters derived from Si5H12 to model defects in crystalline silicon involving boron, carbon, nitrogen, oxygen, and hydrogen. In computations of defect structure, hydrogen ato...

... (CR&D) Delivery Order 0070: Ab-initio Modeling of Slippery Hexagonal Solids Sanjsy V. Khare ... 15. SUBJECT TERMS hexagonal slippery solids 16. ...

The nature of the bonding between halogen atoms (F, CI and Br) and the Ag (111) surface has been investigated by analyzing ab initio Hartree- Fock wave functions for cluster models of the Ag surface and a halogen atom. Using a variety of criteria, we conc...

... has been focused on Monte Carlo simulations of radiation damage in various systems to understand ab initio the mechanisms of physical and chemical events involved in the induction of ... ...

A calculation was made of the time dependent charge state of a heavy projectile traversing a finite-temperature target. The calculation uses an average-atom model to integrate the rate equations.

We present a calculation of the time dependent charge state of a heavy projectile traversing a finite temperature target. The calculation uses an average-atom model to integrate the rate equations.

The study of materials properties under extreme conditions has made considerable progress over the past decade due to both improvements in experimental techniques and advanced modeling methods. The availability of accurate models is crucial in order to analyze experimental results obtained in extreme conditions of pressure and temperature where ...

A calculation was made of the time dependent charge state of a heavy projectile traversing a finite-temperature target. The calculation uses an average-atom model to integrate the rate equations. (ERA citation 07:045387)

Rational design and advancement in materials science will ultimately rely on an atomic-scale understanding of the targeted functionality. Corresponding modeling must then address the behavior of electrons and the resulting interactions that govern the ele...

We regularize the potential distribution framework to calculate the excess free energy of liquid water simulated with the BLYP-D density functional. Assuming classical statistical mechanical simulations at 350 K model the liquid at 298 K, the calculated free energy is found in fair agreement with experiments, but the excess internal energy and hence also the excess entropy are ...

The photoelectron spectra of the weakly bound KrO- anion are simulated using a theory which combines the atoms-in-molecule model for molecular electronic wave functions and the Rau-Fano model for photodetachment intensities [J. Chem. Phys. 112, 5852 (2000)]. The nonrelativistic potential energy curves of the anion are obtained from ab ...

This study reports an ab initio characterization of a prereactive van der Waals complex between an open-shell atom Br((2)P) and a closed shell molecule HBr. The three adiabatic potential surfaces 1 (2)A('), 2 (2)A('), and 1 (2)A("), which result from the splitting of degenerate P state of Br are obtained from ...

The dynamical processes taking place in the first coordination shells of the gadolinium (III) ion are important for improving the contrast agent efficiency in magnetic-resonance imaging. An extensive study of the gadolinium (III) ion solvated by a water cluster is reported, based on molecular dynamics simulations. The AMOEBA force field [P. Y. Ren and J. W. Ponder, J. Phys. ...

Modern high-precision nucleon-nucleon (NN) interactions adjusted to reproduce the phase shifts in the two nucleon system need to be augmented by three-nucleon interactions (TNI) in order to reproduce properties of multi nucleon systems. Chiral perturbation theory (?PT) at next-to-next-to-leading order (N^2LO) predicts three types of TNI terms. A two-pion exchange term, which is frequently used, ...

The hydrations of Na+ and K+ were investigated by means of Monte Carlo simulations with refined ab initio based potentials. These interaction potentials include intramolecular relaxation, polarizability and many-body nonadditive effects. Care was taken to ensure proper convergence of the MC runs and that the statistical samples were large enough. As a ...

We have examined the effects of radial deformation and transfer doping on the electronic properties of an armchair single-walled carbon nanotube (SWNT) adsorbed on the gold (Au) and silver (Ag) surfaces. Using a semiempirical method developed on the basis of the continuum elastic shell model, it is found that the radial deformation of SWNTs with ...