Johnson-Lippmann considerations on oscillators and their connection with the minimal coupling schemes are visited in order to introduce a new Sakata-Taketani equation describing vector mesons in interaction with a constant magnetic field. This new proposal, based on a specific parasupersymmetric oscillator-like system, is characterized by real energies as opposed to previously pointed out relativistic equations corresponding to this interacting context.
It is well known that Parafermi and Parabose statistics are natural extensions of the usual Fermi and Bose ones, enhancing trilinear (anti)commutation relations instead of bilinear ones. Due to this generalization, positive parameters appear: the so-called orders of paraquantization p (= 1, 2, 3, ...) and h sub 0 (= 1/2, 1, 3/2, ...), respectively, the first value leading in each case to the usual statistics. The superpostion of the parabosonic and parafermionic operators gives rise to parasupermultiplets for which mixed trilinear relations have already been studied leading to two (nonequivalent) sets: the relative Parabose and the relative Parafermi ones. For the specific values p = 1 = 2h sub 0, these sets reduce to the well known supersymmetry. Coherent states associated with this last model have been recently put in evidence through the annihilation operator point of view and the group theoretical approach or displacement operator context. We propose to realize the corresponding studies within the new context p = 2 = 2h sub 0, being then directly extended to any order of paraquantization.
It is shown that Dirac (Kemmer) equations are intimately connected with (para)supercharges coming from (para)supersymmetricquantummechanics, a nonrelativistic theory. The dimensions of the irreducible representations of Clifford (Kemmer) algebras play a fundamental role in such an analysis. These considerations are illustrated through oscillator like interactions, leading to (para)relativistic oscillators.
There is great interest in quantummechanics as an "emergent" phenomenon. The program holds that nonobvious patterns and laws can emerge from complicated physical systems operating by more fundamental rules. We find a new approach where quantummechanics itself should be viewed as an information management tool not derived from physics nor depending on physics. The main accomplishment of quantum-style theory comes in expanding the notion of probability. We construct a map from macroscopic information as data" to quantum probability. The map allows a hidden variable description for quantum states, and efficient use of the helpful tools of quantummechanics in unlimited circumstances. Quantum dynamics via the time-dependent Shroedinger equation or operator methods actually represents a restricted class of classical Hamiltonian or Lagrangian dynamics, albeit with different numbers of degrees of freedom. We show that under wide circumstances such dynamics emerges from structureless dynamical systems. The uses of the quantum information management tools are illustrated by numerical experiments and practical applications
We present a theoretical framework for the dynamics of bosonic Bogoliubov quasiparticles. We call it Lorentz quantummechanics because the dynamics is a continuous complex Lorentz transformation in complex Minkowski space. In contrast, in usual quantummechanics, the dynamics is the unitary transformation in Hilbert space. In our Lorentz quantummechanics, three types of state exist: space-like, light-like and time-like. Fundamental aspects are explored in parallel to the usual quantummechanics, such as a matrix form of a Lorentz transformation, and the construction of Pauli-like matrices for spinors. We also investigate the adiabatic evolution in these mechanics, as well as the associated Berry curvature and Chern number. Three typical physical systems, where bosonic Bogoliubov quasi-particles and their Lorentz quantum dynamics can arise, are presented. They are a one-dimensional fermion gas, Bose-Einstein condensate (or superfluid), and one-dimensional antiferromagnet.
The familiar concepts of state vectors and operators in quantummechanics rely on associative products of observables. However, these notions do not apply to some exotic systems such as magnetic monopoles, which have long been known to lead to nonassociative algebras. Their quantum physics has remained obscure. This Letter presents the first derivation of potentially testable physical results in nonassociative quantummechanics, based on effective potentials. They imply new effects which cannot be mimicked in usual quantummechanics with standard magnetic fields.
List of papers on quantum philosophy by J. S. Bell; Preface; Acknowledgements; Introduction by Alain Aspect; 1. On the problem of hidden variables in quantummechanics; 2. On the Einstein-Rosen-Podolsky paradox; 3. The moral aspects of quantummechanics; 4. Introduction to the hidden-variable question; 5. Subject and object; 6. On wave packet reduction in the Coleman-Hepp model; 7. The theory of local beables; 8. Locality in quantummechanics: reply to critics; 9. How to teach special relativity; 10. Einstein-Podolsky-Rosen experiments; 11. The measurement theory of Everett and de Broglie's pilot wave; 12. Free variables and local causality; 13. Atomic-cascade photons and quantum-mechanical nonlocality; 14. de Broglie-Bohm delayed choice double-slit experiments and density matrix; 15. Quantummechanics for cosmologists; 16. Bertlmann's socks and the nature of reality; 17. On the impossible pilot wave; 18. Speakable and unspeakable in quantummechanics; 19. Beables for quantum field theory; 20. Six possible worlds of quantummechanics; 21. EPR correlations and EPR distributions; 22. Are there quantum jumps?; 23. Against 'measurement'; 24. La Nouvelle cuisine.
A century after its inception, quantummechanics continues to puzzle us with dead-and-alive cats, waves "collapsing" into particles, and "spooky action at a distance." In his first book, What Is Real?, science writer and astrophysicist Adam Becker sets out to explore why the physics community is still arguing today about quantummechanics's true meaning.
Esposito, Giampiero; Marmo, Giuseppe; Miele, Gennaro; Sudarshan, George
2014-11-01
Preface; 1. Introduction: the need for a quantum theory; 2. Experimental foundations of quantum theory; 3. Waves and particles; 4. Schrödinger picture, Heisenberg picture and probabilistic aspects; 5. Integrating the equations of motion; 6. Elementary applications: 1-dimensional problems; 7. Elementary applications: multidimensional problems; 8. Coherent states and related formalism; 9. Introduction to spin; 10. Symmetries in quantummechanics; 11. Approximation methods; 12. Modern pictures of quantummechanics; 13. Formulations of quantummechanics and their physical implications; 14. Exam problems; Glossary of geometric concepts; References; Index.
We advertise the virtues of the Gaussian effective potential (GEP) as a guide to the behavior of quantum field theories. Much superior to the usual one-loop effective potential, the GEP is a natural extension of intuitive notions familiar from quantummechanics. A variety of quantum-mechanical examples are studied here, with an eye to field-theoretic analogies. Quantum restoration of symmetry, dynamical mass generation, and "quantum-mechanical resuscitation" are among the phenomena discussed. We suggest how the GEP could become the basis of a systematic approximation procedure. A companion paper will deal with scalar field theory.
States that the major problem in learning quantummechanics is often the student's ignorance of classical mechanics and that one conceptual hurdle in quantummechanics is its statistical nature, in contrast to the determinism of classical mechanics. (MLH)
We investigate the difficulties that undergraduate students in quantummechanics courses have in transferring learning from previous courses or within the same course from one context to another by administering written tests and conducting individual interviews. Quantummechanics is abstract and its paradigm is very different from the classical one. A good grasp of the principles of quantummechanics requires creating and organizing a knowledge structure consistent with the quantum postulates. Previously learned concepts such as the principle of superposition and probability can be useful in quantummechanics if students are given opportunity to build associations between new and prior knowledge. We also discuss the need for better alignment between quantummechanics and modern physics courses taken previously because semi-classical models can impede internalization of the quantum paradigm in more advanced courses.
The purpose of this study was to construct a valid and reliable multiple-choice achievement test to assess students' understanding of core concepts of introductory quantummechanics. Development of the QuantumMechanics Visualization Instrument (QMVI) occurred across four successive semesters in 1999--2001. During this time 213 undergraduate and graduate students attending the Pennsylvania State University (PSU) at University Park and Arizona State University (ASU) participated in this development and validation study. Participating students were enrolled in four distinct groups of courses: Modern Physics, Undergraduate QuantumMechanics, Graduate QuantumMechanics, and Chemistry QuantumMechanics. Expert panels of professors of physics experienced in teaching quantummechanics courses and graduate students in physics and science education established the core content and assisted in the validating of successive versions of the 24-question QMVI. Instrument development was guided by procedures outlined in the Standards for Educational and Psychological Testing (AERA-APA-NCME, 1999). Data gathered in this study provided information used in the development of successive versions of the QMVI. Data gathered in the final phase of administration of the QMVI also provided evidence that the intended score interpretation of the QMVI achievement test is valid and reliable. A moderate positive correlation coefficient of 0.49 was observed between the students' QMVI scores and their confidence levels. Analyses of variance indicated that students' scores in Graduate QuantumMechanics and Undergraduate QuantumMechanics courses were significantly higher than the mean scores of students in Modern Physics and Chemistry QuantumMechanics courses (p < 0.05). That finding is consistent with the additional understanding and experience that should be anticipated in graduate students and junior-senior level students over sophomore physics majors and majors in another field. The moderate
Learning physics is challenging at all levels. Students' difficulties in the introductory level physics courses have been widely studied and many instructional strategies have been developed to help students learn introductory physics. However, research shows that there is a large diversity in students' preparation and skills in the upper-level physics courses and it is necessary to provide scaffolding support to help students learn advanced physics. This thesis explores issues related to students' common difficulties in learning upper-level undergraduate quantummechanics and how these difficulties can be reduced by research-based learning tutorials and peer instruction tools. We investigated students' difficulties in learning quantummechanics by administering written tests and surveys to many classes and conducting individual interviews with a subset of students. Based on these investigations, we developed Quantum Interactive Learning Tutorials (QuILTs) and peer instruction tools to help students build a hierarchical knowledge structure of quantummechanics through a guided approach. Preliminary assessments indicate that students' understanding of quantummechanics is improved after using the research-based learning tools in the junior-senior level quantummechanics courses. We also designed a standardized conceptual survey that can help instructors better probe students' understanding of quantummechanics concepts in one spatial dimension. The validity and reliability of this quantummechanics survey is discussed.
Scan QuantumMechanics is a novel interpretation of some aspects of quantummechanics in which the superposition of states is only an approximate effective concept. Quantum systems scan all possible states in the superposition and switch randomly and very rapidly among them. A crucial property that we postulate is quantum inertia, that increases whenever a constituent is added, or the system is perturbed with all kinds of interactions. Once the quantum inertia Iq reaches a critical value Icr for an observable, the switching among its different eigenvalues stops and the corresponding superposition comes to an end, leaving behind a system with a well defined value of that observable. Consequently, increasing the mass, temperature, gravitational strength, etc. of a quantum system increases its quantum inertia until the superposition of states disappears for all the observables and the system transmutes into a classical one. Moreover, the process could be reversible. Entanglement can only occur between quantum systems because an exact synchronization between the switchings of the systems involved must be established in the first place and classical systems do not have any switchings to start with. Future experiments might determine the critical inertia Icr corresponding to different observables, which translates into a critical mass Mcr for fixed environmental conditions as well as critical temperatures, critical electric and magnetic fields, etc. In addition, this proposal implies a new radiation mechanism from astrophysical objects with strong gravitational fields, giving rise to non-thermal synchrotron emission, that could contribute to neutron star formation. Superconductivity, superfluidity, Bose-Einstein condensates, and any other physical phenomena at very low temperatures must be reanalyzed in the light of this interpretation, as well as mesoscopic systems in general.
Bell showed that assuming locality leads to a disagreement with quantummechanics. Here the nature of the nonlocality that follows from quantummechanics is investigated. Note by the Editor—Readers will recognize Professor Rosen, author of this paper, as one of the co-authors of the famous EPR paper, Albert Einstein, Boris Podolsky, and Nathan Rosen, ``Can Quantum-Mechanical Description of Physical Reality be considered Complete?'', Phys. Rev. 47, 770-780 (1935). Robert H. Romer, Editor
Mesa Pascasio, J.; Fussy, S.; Schwabl, H.; Grössing, G.
2016-03-01
We present our model of an Emergent QuantumMechanics which can be characterized by “realism without pre-determination”. This is illustrated by our analytic description and corresponding computer simulations of Bohmian-like “surreal” trajectories, which are obtained classically, i.e. without the use of any quantummechanical tool such as wavefunctions. However, these trajectories do not necessarily represent ontological paths of particles but rather mappings of the probability density flux in a hydrodynamical sense. Modelling emergent quantummechanics in a high-low intesity double slit scenario gives rise to the “quantum sweeper effect” with a characteristic intensity pattern. This phenomenon should be experimentally testable via weak measurement techniques.
de Menezes, Miralvo B.; Fernandes, M. C. B.; Martins, Maria das Graças R.; Santana, A. E.; Vianna, J. D. M.
2018-02-01
Symplectic QuantumMechanics SQM considers a non-commutative algebra of functions on a phase space Γ and an associated Hilbert space HΓ to construct a unitary representation for the Galilei group. From this unitary representation the Schrödinger equation is rewritten in phase space variables and the Wigner function can be derived without the use of the Liouville-von Neumann equation. In this article we extend the methods of supersymmetric quantummechanics SUSYQM to SQM. With the purpose of applications in quantum systems, the factorization method of the quantummechanical formalism is then set within supersymmetric SQM. A hierarchy of simpler hamiltonians is generated leading to new computation tools for solving the eigenvalue problem in SQM. We illustrate the results by computing the states and spectra of the problem of a charged particle in a homogeneous magnetic field as well as the corresponding Wigner function.
The focus of this paper is to provide a brief discussion on the quantum measurement process, by reviewing select examples highlighting recent progress towards its understanding. The areas explored include an outline of the measurement problem, the standard interpretation of quantummechanics, quantum to classical transition, types of measurement (including weak and projective measurements) and newly emerging interpretations of quantummechanics (decoherence theory, objective reality, quantum Darwinism and quantum Bayesianism).
We calculate the time taken by a wave packet to travel through a classically forbidden region of space in space fractional quantummechanics. We obtain the close form expression of tunneling time from a rectangular barrier by stationary phase method. We show that tunneling time depends upon the width b of the barrier for b → ∞ and therefore Hartman effect doesn't exist in space fractional quantummechanics. Interestingly we found that the tunneling time monotonically reduces with increasing b. The tunneling time is smaller in space fractional quantummechanics as compared to the case of standard quantummechanics. We recover the Hartman effect of standard quantummechanics as a special case of space fractional quantummechanics.
Ellis, John; Hagelin, John S.; Nanopoulos, D. V.; ...
1984-07-01
The treatment of quantum effects in gravitational fields indicates that pure states may evolve into mixed states, and Hawking has proposed modification of the axioms of field theory which incorporate the corresponding violation of quantummechanics. In this study we propose a modified hamiltonian equation of motion for density matrices and use it to interpret upper bounds on the violation of quantummechanics in different phenomenological situations. We apply our formalism to the K 0-K 0 system and to long baseline neutron interferometry experiments. In both cases we find upper bounds of about 2 × 10 -21 GeV on contributionsmore » to the single particle “hamiltonian” which violate quantummechanical coherence. We discuss how these limits might be improved in the future, and consider the relative significance of other successful tests of quantummechanics. Finally, an appendix contains model estimates of the magnitude of effects violating quantummechanics.« less
Newton's mechanics in the 17th century increased the lethality of artillery. Thermodynamics in the 19th led to the steam-powered industrial revolution. Maxwell's unification of electricity, magnetism and light gave us electrical power, the telegraph, radio and television. The discovery of quantummechanics in the 20th century by Planck, Bohr, Einstein, Schrodinger, Heisenberg led to the creation of the atomic and hydrogen bombs as well as computer chips, the world-wide-web and Silicon Valley's multibillion dollar corporations. The lesson is that breakthroughs in fundamental physics, both theoretical and experimental, have always led to profound technological wealth-creating industries and will continue to do so. There is now a new revolution brewing in quantummechanics that can be divided into three periods. The first quantum revolution was from 1900 to about 1975. The second quantum information/computer revolution was from about 1975 to 2015. (The early part of this story is told by Kaiser in his book, How the Hippies Saved Physics, how a small group of Berkeley/San Francisco physicists triggered that second revolution.) The third quantum revolution is how an extension of quantummechanics may lead to the understanding of consciousness as a natural physical phenomenon that can emerge in many material substrates, not only in our carbon-based biochemistry. In particular, this new post-quantummechanics may lead to naturally conscious artificial intelligence in nano-electronic machines, as well as perhaps extending human life spans to hundreds of years and more.
Macroscopic objects, although quantummechanical by nature, conform to Newtonian mechanics under normal observation. According to the quantummechanical correspondence principle, quantum behavior is indistinguishable from classical behavior in the limit of very large quantum numbers. The purpose of this paper is to provide an example of the…
We present a generally covariant approach to quantummechanics in which generalized positions, momenta and time variables are treated as coordinates on a fundamental "phase-spacetime". We show that this covariant starting point makes quantization into a purely geometric flatness condition. This makes quantummechanics purely geometric, and possibly even topological. Our approach is especially useful for time-dependent problems and systems subject to ambiguities in choices of clock or observer. As a byproduct, we give a derivation and generalization of the Wigner functions of standard quantummechanics.
This article examines some experimental conditions that invite and possibly require recourse to quantum-mechanical-like mathematical models (QMLMs), models based on the key mathematical features of quantummechanics, in scientific fields outside physics, such as biology, cognitive psychology, or economics. In particular, I consider whether the following two correlative features of quantum phenomena that were decisive for establishing the mathematical formalism of quantummechanics play similarly important roles in QMLMs elsewhere. The first is the individuality and discreteness of quantum phenomena, and the second is the irreducibly probabilistic nature of our predictions concerning them, coupled to the particular character of the probabilities involved, as different from the character of probabilities found in classical physics. I also argue that these features could be interpreted in terms of a particular form of epistemology that suspends and even precludes a causal and, in the first place, realist description of quantum objects and processes. This epistemology limits the descriptive capacity of quantum theory to the description, classical in nature, of the observed quantum phenomena manifested in measuring instruments. Quantummechanics itself only provides descriptions, probabilistic in nature, concerning numerical data pertaining to such phenomena, without offering a physical description of quantum objects and processes. While QMLMs share their use of the quantum-mechanical or analogous mathematical formalism, they may differ by the roles, if any, the two features in question play in them and by different ways of interpreting the phenomena they considered and this formalism itself. This article will address those differences as well.
We explore quantummechanical theories whose fundamental degrees of freedom are rectangular matrices with Grassmann valued matrix elements. We study particular models where the low energy sector can be described in terms of a bosonic Hermitian matrix quantummechanics. We describe the classical curved phase space that emerges in the low energy sector. The phase space lives on a compact Kähler manifold parameterized by a complex matrix, of the type discovered some time ago by Berezin. The emergence of a semiclassical bosonic matrix quantummechanics at low energies requires that the original Grassmann matrices be in the long rectangular limit.more » In conclusion, we discuss possible holographic interpretations of such matrix models which, by construction, are endowed with a finite dimensional Hilbert space.« less
I ask the question: What can we infer about the nature and structure of the physical world (a) from experiments already done to test the predictions of quantummechanics (b) from the assumption that all future experiments will agree with those predictions? I discuss existing and projected experiments related to the two classic paradoxes of quantummechanics, named respectively for EPR and Schrödinger's Cat, and show in particular that one natural conclusion from both types of experiment implies the abandonment of the concept of macroscopic counterfactual definiteness.
Bohm, Arno R.; Gadella, Manuel; Kielanowski, Piotr
2011-09-01
The meaning of time asymmetry in quantum physics is discussed. On the basis of a mathematical theorem, the Stone-von Neumann theorem, the solutions of the dynamical equations, the Schrödinger equation (1) for states or the Heisenberg equation (6a) for observables are given by a unitary group. Dirac kets require the concept of a RHS (rigged Hilbert space) of Schwartz functions; for this kind of RHS a mathematical theorem also leads to time symmetric group evolution. Scattering theory suggests to distinguish mathematically between states (defined by a preparation apparatus) and observables (defined by a registration apparatus (detector)). If one requires that scattering resonances of width Γ and exponentially decaying states of lifetime τ=h/Γ should be the same physical entities (for which there is sufficient evidence) one is led to a pair of RHS's of Hardy functions and connected with it, to a semigroup time evolution t0≤t<∞, with the puzzling result that there is a quantummechanical beginning of time, just like the big bang time for the universe, when it was a quantum system. The decay of quasi-stable particles is used to illustrate this quantummechanical time asymmetry. From the analysis of these processes, we show that the properties of rigged Hilbert spaces of Hardy functions are suitable for a formulation of time asymmetry in quantummechanics.
A general noncommutative quantummechanical system in a central potential V=V(r) in two dimensions is considered. The spectrum is bounded from below and, for large values of the anticommutative parameter θ, we find an explicit expression for the eigenvalues. In fact, any quantummechanical system with these characteristics is equivalent to a commutative one in such a way that the interaction V(r) is replaced by V=V(HHO,Lz), where HHO is the Hamiltonian of the two-dimensional harmonic oscillator and Lz is the z component of the angular momentum. For other finite values of θ the model can be solved by using perturbation theory.
In recent times, there is an upsurge of interest in demonstrating the quantum contextuality. In this proceedings, we explore the two different forms of arguments that have been used for showing the contextual character of quantummechanics. First line of study concerns the violations of the noncontextual realist models by quantummechanics, where second line of study that is qualitatively distinct from the earlier one, demonstrates the contextuality within the formalism of quantummechanics.
Conventional approach to quantummechanics in phase space (q,p), is to take the operator based quantummechanics of Schroedinger, or an equivalent, and assign a c-number function in phase space to it. We propose to begin with a higher level of abstraction, in which the independence and the symmetric role of q and p is maintained throughout, and at once arrive at phase space state functions. Upon reduction to the q- or p-space the proposed formalism gives the conventional quantummechanics, however, with a definite rule for ordering of factors of noncommuting observables. Further conceptual and practical merits of themore » formalism are demonstrated throughout the text.« less
Quantummechanics is widely recognised as an important and difficult subject, and many studies have been published focusing on students’ conceptual difficulties. However, the sociocultural aspects of studying such an emblematic subject have not been researched to any large extent. This study explores students’ experiences of undergraduate quantummechanics using qualitative analysis of semi-structured interview data. The results inform discussions about the teaching of quantummechanics by adding a sociocultural dimension. Students pictured quantummechanics as an intriguing subject that inspired them to study physics. The study environment they encountered when taking their first quantummechanics course was however not always as inspiring as expected. Quantummechanics instruction has commonly focused on the mathematical framework of quantummechanics, and this kind of teaching was also what the interviewees had experienced. Two ways of handling the encounter with a traditional quantummechanics course were identified in the interviews; either students accept the practice of studying quantummechanics in a mathematical, exercise-centred way or they distance themselves from these practices and the subject. The students who responded by distancing themselves experienced a crisis and disappointment, where their experiences did not match the way they imagined themselves engaging with quantummechanics. The implications of these findings are discussed in relation to efforts to reform the teaching of undergraduate quantummechanics.
Presents a new research-based course on quantummechanics in which the conceptual issues of quantummechanics are taught at an introductory level. Involves students in the discovery of how quantum phenomena deviate from classical everyday experiences. (Contains 31 references.) (Author/YDS)
Hernandez, Hector H.; Chacon-Acosta, Guillermo; Departamento de Matematicas Aplicadas y Sistemas, Universidad Autonoma Metropolitana-Cuajimalpa, Artificios 40, Mexico D. F. 01120
In this work we study the quantum pendulum within the framework of momentous quantummechanics. This description replaces the Schroedinger equation for the quantum evolution of the system with an infinite set of classical equations for expectation values of configuration variables, and quantum dispersions. We solve numerically the effective equations up to the second order, and describe its evolution.
With rapid recent advances in quantum technology, we are close to the threshold of quantum devices whose computational powers can exceed those of classical supercomputers. Here, we show that a quantum computer can be used to elucidate reaction mechanisms in complex chemical systems, using the open problem of biological nitrogen fixation in nitrogenase as an example. We discuss how quantum computers can augment classical computer simulations used to probe these reaction mechanisms, to significantly increase their accuracy and enable hitherto intractable simulations. Our resource estimates show that, even when taking into account the substantial overhead of quantum error correction, and the need to compile into discrete gate sets, the necessary computations can be performed in reasonable time on small quantum computers. Our results demonstrate that quantum computers will be able to tackle important problems in chemistry without requiring exorbitant resources.
With rapid recent advances in quantum technology, we are close to the threshold of quantum devices whose computational powers can exceed those of classical supercomputers. Here, we show that a quantum computer can be used to elucidate reaction mechanisms in complex chemical systems, using the open problem of biological nitrogen fixation in nitrogenase as an example. We discuss how quantum computers can augment classical computer simulations used to probe these reaction mechanisms, to significantly increase their accuracy and enable hitherto intractable simulations. Our resource estimates show that, even when taking into account the substantial overhead of quantum error correction, and the need to compile into discrete gate sets, the necessary computations can be performed in reasonable time on small quantum computers. Our results demonstrate that quantum computers will be able to tackle important problems in chemistry without requiring exorbitant resources. PMID:28674011
With rapid recent advances in quantum technology, we are close to the threshold of quantum devices whose computational powers can exceed those of classical supercomputers. Here, we show that a quantum computer can be used to elucidate reaction mechanisms in complex chemical systems, using the open problem of biological nitrogen fixation in nitrogenase as an example. We discuss how quantum computers can augment classical computer simulations used to probe these reaction mechanisms, to significantly increase their accuracy and enable hitherto intractable simulations. Our resource estimates show that, even when taking into account the substantial overhead of quantum error correction, and the need to compile into discrete gate sets, the necessary computations can be performed in reasonable time on small quantum computers. Our results demonstrate that quantum computers will be able to tackle important problems in chemistry without requiring exorbitant resources.
The last five years have witnessed an amazing development in the field of nano- and micromechanics. What was widely considered fantasy ten years ago is about to become an experimental reality: the quantum regime of mechanical systems is within reach of current experiments. Two factors (among many) have contributed significantly to this situation. As part of the widespread effort into nanoscience and nanofabrication, it is now possible to produce high-quality nanomechanical and micromechanical resonators, spanning length scales of millimetres to nanometres, and frequencies from kilohertz to gigahertz. Researchers coupled these mechanical elements to high-sensitivity actuation and readout systems such as single-electron transistors, quantum dots, atomic point contacts, SQUID loops, high-finesse optical or microwave-cavities etc. Some of these ultra-sensitive readout schemes are in principle capable of detection at the quantum limit and a large part of the experimental effort is at present devoted to achieving this. On the other hand, the fact that the groups working in the field come from various different physics backgrounds—the authors of this editorial are a representative sample—has been a constant source of inspiration for helpful theoretical and experimental tools that have been adapted from other fields to the mechanical realm. To name just one example: ideas from quantum optics have led to the recent demonstration (both in theory and experiment) that coupling a mechanical resonator to a high-finesse optical cavity can be fully analogous to the well-known sideband-resolved laser cooling of ions and hence is capable in principle of cooling a mechanical mode into its quantum ground state. There is no doubt that such interdisciplinarity has been a crucial element for the development of the field. It is interesting to note that a very similar sociological phenomenon occurred earlier in the quantum information community, an area which is deeply enriched by the
Here, we present a silver atomic-scale device fabricated and operated by a combined technique of electrochemical control (EC) and mechanically controllable break junction (MCBJ). With this EC-MCBJ technique, we can perform mechanically controllable bistable quantum conductance switching of a silver quantum point contact (QPC) in an electrochemical environment at room temperature. Furthermore, the silver QPC of the device can be controlled both mechanically and electrochemically, and the operating mode can be changed from 'electrochemical' to 'mechanical', which expands the operating mode for controlling QPCs. These experimental results offer the perspective that a silver QPC may be used as a contact for a nanoelectromechanical relay.
Quantummechanics is often taken to be necessarily probabilistic. However, this view of quantummechanics appears to be more the result of historical accident than of careful analysis. Moreover, quantummechanics in its usual form faces serious problems. Although the mathematical core of quantummechanics--quantum probability theory- -does not face conceptual difficulties, the application of quantum probability to the physical world leads to problems. In particular, quantummechanics seems incapable of describing our everyday macroscopic experience. Therefore, several authors have proposed new interpretations --including (but not limited to) modal interpretations, spontaneous localization interpretations, the consistent histories approach, and the Bohm theory--each of which deals with quantum-mechanical probabilities differently. Each of these interpretations promises to describe our macroscopic experience and, arguably, each succeeds. Is there any way to compare them? Perhaps, if we turn to another troubling aspect of quantummechanics, non-locality. Non -locality is troubling because prima facie it threatens the compatibility of quantummechanics with special relativity. This prima facie threat is mitigated by the no-signalling theorems in quantummechanics, but nonetheless one may find a 'conflict of spirit' between nonlocality in quantummechanics and special relativity. Do any of these interpretations resolve this conflict of spirit?. There is a strong relation between how an interpretation deals with quantum-mechanical probabilities and how it deals with non-locality. The main argument here is that only a completely deterministic interpretation can be completely local. That is, locality together with the empirical predictions of quantummechanics (specifically, its strict correlations) entails determinism. But even with this entailment in hand, comparison of the various interpretations requires a look at each, to see how non-locality arises, or in the case of
The transactional interpretation of quantummechanics [1] was originally published in 1986 and is now about 14 years old. It is an explicitly nonlocal and Lorentz invariant alternative to the Copenhagen interpretation. It interprets the formalism for a quantum interaction as describing a "handshake" between retarded waves (ψ) and advanced waves (ψ*) for each quantum event or "transaction" in which energy, momentum, angular momentum, and other conserved quantities are transferred. The transactional interpretation offers the advantages that (1) it is actually "visible" in the formalism of quantummechanics, (2) it is economical, involving fewer independent assumptions than its rivals, (3) it is paradox-free, resolving all of the paradoxes of standard quantum theory including nonlocality and wave function collapse, (4) it does not give a privileged role to observers or measurements, and (5) it permits the visualization of quantum events. We will review the transactional interpretation and some of its applications to "quantum paradoxes."
Preface; Notation; 1. Historical introduction; 2. Particle states in a central potential; 3. General principles of quantummechanics; 4. Spin; 5. Approximations for energy eigenstates; 6. Approximations for time-dependent problems; 7. Potential scattering; 8. General scattering theory; 9. The canonical formalism; 10. Charged particles in electromagnetic fields; 11. The quantum theory of radiation; 12. Entanglement; Author index; Subject index.
Recognizing that syntactic and semantic structures of classical logic are not sufficient to understand the meaning of quantum phenomena, we propose in this paper a new interpretation of quantummechanics based on evidence theory. The connection between these two theories is obtained through a new language, quantum set theory, built on a suggestion by J. Bell. Further, we give a modal logic interpretation of quantummechanics and quantum set theory by using Kripke's semantics of modal logic based on the concept of possible worlds. This is grounded on previous work of a number of researchers (Resconi, Klir, Harmanec) who showed how to represent evidence theory and other uncertainty theories in terms of modal logic. Moreover, we also propose a reformulation of the many-worlds interpretation of quantummechanics in terms of Kripke's semantics. We thus show how three different theories — quantummechanics, evidence theory, and modal logic — are interrelated. This opens, on one hand, the way to new applications of quantummechanics within domains different from the traditional ones, and, on the other hand, the possibility of building new generalizations of quantummechanics itself.
We propose giving the mathematical concept of the pseudospectrum a central role in quantummechanics with non-Hermitian operators. We relate pseudospectral properties to quasi-Hermiticity, similarity to self-adjoint operators, and basis properties of eigenfunctions. The abstract results are illustrated by unexpected wild properties of operators familiar from PT -symmetric quantummechanics.
Preface; 1. Introduction; Part I. The Emergence of QuantumMechanics: 2. Quantummechanics and the principle of observability; 3. The problem of interpretation; Part II. The Heisenberg-Bohr Dialogue: 4. The wave-particle duality; 5. Indeterminacy and the limits of classical concepts: the turning point in Heisenberg's thought; 6. Heisenberg and Bohr: divergent viewpoints of complementarity; Part III. Heisenberg's Epistemology and Ontology of QuantumMechanics: 7. The transformation of Kantian philosophy; 8. The linguistic turn in Heisenberg's thought; Conclusion; References; Index.
Preface; 1. Introduction; Part I. The Emergence of QuantumMechanics: 2. Quantummechanics and the principle of observability; 3. The problem of interpretation; Part II. The Heisenberg-Bohr Dialogue: 4. The wave-particle duality; 5. Indeterminacy and the limits of classical concepts: the turning point in Heisenberg's thought; 6. Heisenberg and Bohr: divergent viewpoints of complementarity; Part III. Heisenberg's Epistemology and Ontology of QuantumMechanics: 7. The transformation of Kantian philosophy; 8. The linguistic turn in Heisenberg's thought; Conclusion; References; Index.
Quantum manifestation of classical chaos has been one of the extensively studied subjects for more than a decade. Yet clear understanding of its nature still remains to be an open question partly due to the lack of a canonical definition of quantum chaos. The classical definition seems to be unsuitable in quantummechanics partly because of the Heisenberg quantum uncertainty. In this regard, quantum chaos is somewhat misleading and needs to be clarified at the very fundamental level of physics. Since it is well known that quantummechanics is more fundamental than classical mechanics, the quantum description of classically chaoticmore » nature should be attainable in the limit of large quantum numbers. The focus of my research, therefore, lies on the correspondence principle for classically chaotic systems. The chaotic damped driven pendulum is mainly studied numerically using the split operator method that solves the time-dependent Schroedinger equation. For classically dissipative chaotic systems in which (multi)fractal strange attractors often emerge, several quantum dissipative mechanisms are also considered. For instance, Hoover`s and Kubo-Fox-Keizer`s approaches are studied with some computational analyses. But the notion of complex energy with non-Hermiticity is extensively applied. Moreover, the Wigner and Husimi distribution functions are examined with an equivalent classical distribution in phase-space, and dynamical properties of the wave packet in configuration and momentum spaces are also explored. The results indicate that quantum dynamics embraces classical dynamics although the classicalquantum correspondence fails to be observed in the classically chaotic regime. Even in the semi-classical limits, classically chaotic phenomena would eventually be suppressed by the quantum uncertainty.« less
A sketch of the quantummechanics for closed systems adequate for cosmology is presented. This framework is an extension and clarification of that of Everett and builds on several aspects of the post-Everett development. It especially builds on the work of Zeh, Zurek, Joos and Zeh, and others on the interactions of quantum systems with the larger universe and on the ideas of Griffiths, Omnes, and others on the requirements for consistent probabilities of histories.
Non-commutativity appears in physics almost hand in hand with quantummechanics. Non-commuting operators corresponding to observables lead to Heisenberg's Uncertainty Principle, which is often used as a prime example of how quantummechanics transcends 'common sense', while the operators that generate a symmetry group are usually given in terms of their commutation relations. This thesis discusses a number of new developments which go beyond the usual stopping point of non-commuting quantities as matrices with complex elements. Chapter 2 shows how certain generalisations of quantummechanics, from using complex numbers to using other (often non-commutative) algebras, can still be written as linear systems with symplectic phase flows. Chapter 3 deals with Adler's trace dynamics, a non-linear graded generalisation of Hamiltonian dynamics with supersymmetry applications, where the phase space coordinates are (generally non-commuting) operators, and reports on aspects of a demonstration that the statistical averages of the dynamical variables obey the rules of complex quantum field theory. The last two chapters discuss specific aspects of quaternionic quantummechanics. Chapter 4 reports a generalised projective representation theory and presents a structure theorem that categorises quaternionic projective representations. Chapter 5 deals with a generalisation of the coherent states formalism and examines how it may be applied to two commonly used groups.
The sialyltransferase is an enzyme that transfers the sialic acid moiety from cytidine 5'-monophospho-N-acetyl-neuraminic acid (CMP-NeuAc) to the terminal position of glycans. To elucidate the catalytic mechanism of sialyltransferase, we explored the potential energy surface along the sialic acid transfer reaction coordinates by the hybrid quantummechanics/molecular mechanics method on the basis of the crystal structure of sialyltransferase CstII. Our calculation demonstrated that CstII employed an S N 1-like reaction mechanism via the formation of a short-lived oxocarbenium ion intermediate. The computational barrier height was 19.5 kcal/mol, which reasonably corresponded with the experimental reaction rate. We also found that two tyrosine residues (Tyr156 and Tyr162) played a vital role in stabilizing the intermediate and the transition states by quantummechanical interaction with CMP.
Here, we present a silver atomic-scale device fabricated and operated by a combined technique of electrochemical control (EC) and mechanically controllable break junction (MCBJ). With this EC-MCBJ technique, we can perform mechanically controllable bistable quantum conductance switching of a silver quantum point contact (QPC) in an electrochemical environment at room temperature. Furthermore, the silver QPC of the device can be controlled both mechanically and electrochemically, and the operating mode can be changed from ‘electrochemical’ to ‘mechanical’, which expands the operating mode for controlling QPCs. These experimental results offer the perspective that a silver QPC may be used as a contact for a nanoelectromechanical relay.
The article considers the implications of the experiment of A. Einstein, B. Podolsky, and N. Rosen (EPR), and of the exchange (concerning this experiment) between EPR and Bohr concerning the incompleteness, or else nonlocality, of quantummechanics for our understanding of quantum phenomena and quantum probability. The article specifically argues that in the case of quantum phenomena, including those involved in the experiments of the EPR type, the probabilistic considerations are important even when the predictions concerned can be made with certainty, due to the impossibility, in general, to repeat any given quantum experiment with the same outcome. The article argue that this fact, not properly considered or taken into account by EPR, makes it difficult and ultimately impossible to sustain their argument, which it is consistent with Bohr's counterargument to EPR and with his view of quantum phenomena and quantummechanics.
Nonrelativistic quantummechanics is commonly formulated in terms of wavefunctions (probability amplitudes) obeying the static and the time-dependent Schrödinger equations (SE). Despite the success of this representation of the quantum world a wave–particle duality concept is required to reconcile the theory with observations (experimental measurements). A first solution to this dichotomy was introduced in the de Broglie–Bohm theory according to which a pilot-wave (solution of the SE) is guiding the evolution of particle trajectories. Here, I propose a geometrization of quantummechanics that describes the time evolution of particles as geodesic lines in a curved space, whose curvature is inducedmore » by the quantum potential. This formulation allows therefore the incorporation of all quantum effects into the geometry of space–time, as it is the case for gravitation in the general relativity.« less
These three lectures consider the questions of reality, causality, and probability in quantum theory, from quantummechanics to quantum field theory. They do so in part by exploring the ideas of the key founding figures of the theory, such N. Bohr, W. Heisenberg, E. Schrödinger, or P. A. M. Dirac. However, while my discussion of these figures aims to be faithful to their thinking and writings, and while these lectures are motivated by my belief in the helpfulness of their thinking for understanding and advancing quantum theory, this project is not driven by loyalty to their ideas. In part for that reason, these lectures also present different and even conflicting ways of thinking in quantum theory, such as that of Bohr or Heisenberg vs. that of Schrödinger. The lectures, most especially the third one, also consider new physical, mathematical, and philosophical complexities brought in by quantum field theory vis-à-vis quantummechanics. I close by briefly addressing some of the implications of the argument presented here for the current state of fundamental physics.
Hirschfelder, J. O.; Christoph, A. C.; Palke, W. E.
1974-01-01
Exact numerical calculations are made for scattering of quantummechanical particles hitting a square two-dimensional potential barrier (an exact analog of the Goos-Haenchen optical experiments). Quantummechanical streamlines are plotted and found to be smooth and continuous, to have continuous first derivatives even through the classical forbidden region, and to form quantized vortices around each of the nodal points. A comparison is made between the present numerical calculations and the stationary wave approximation, and good agreement is found between both the Goos-Haenchen shifts and the reflection coefficients. The time-independent Schroedinger equation for real wavefunctions is reduced to solving a nonlinear first-order partial differential equation, leading to a generalization of the Prager-Hirschfelder perturbation scheme. Implications of the hydrodynamical formulation of quantummechanics are discussed, and cases are cited where quantum and classical mechanical motions are identical.
Korichi, Z.; Meftah, M. T., E-mail: mewalid@yahoo.com
2014-03-15
The purpose of this work is to study some problems in statistical mechanics based on the fractional classical and quantummechanics. At first stage we have presented the thermodynamical properties of the classical ideal gas and the system of N classical oscillators. In both cases, the Hamiltonian contains fractional exponents of the phase space (position and momentum). At the second stage, in the context of the fractional quantummechanics, we have calculated the thermodynamical properties for the black body radiation, studied the Bose-Einstein statistics with the related problem of the condensation and the Fermi-Dirac statistics.
Reed, A. P.; Mayer, K. H.; Teufel, J. D.; Burkhart, L. D.; Pfaff, W.; Reagor, M.; Sletten, L.; Ma, X.; Schoelkopf, R. J.; Knill, E.; Lehnert, K. W.
2017-12-01
The motion of micrometre-sized mechanical resonators can now be controlled and measured at the fundamental limits imposed by quantummechanics. These resonators have been prepared in their motional ground state or in squeezed states, measured with quantum-limited precision, and even entangled with microwave fields. Such advances make it possible to process quantum information using the motion of a macroscopic object. In particular, recent experiments have combined mechanical resonators with superconducting quantum circuits to frequency-convert, store and amplify propagating microwave fields. But these systems have not been used to manipulate states that encode quantum bits (qubits), which are required for quantum communication and modular quantum computation. Here we demonstrate the conversion of propagating qubits encoded as superpositions of zero and one photons to the motion of a micromechanical resonator with a fidelity in excess of the classical bound. This ability is necessary for mechanical resonators to convert quantum information between the microwave and optical domains or to act as storage elements in a modular quantum information processor. Additionally, these results are an important step towards testing speculative notions that quantum theory may not be valid for sufficiently massive systems.
In models of QM over finite fields (e.g., Schumacher's ``modal quantum theory'' MQT), one finite field stands out, Z2, since Z2 vectors represent sets. QM (finite-dimensional) mathematics can be transported to sets resulting in quantummechanics over sets or QM/sets. This gives a full probability calculus (unlike MQT with only zero-one modalities) that leads to a fulsome theory of QM/sets including ``logical'' models of the double-slit experiment, Bell's Theorem, QIT, and QC. In QC over Z2 (where gates are non-singular matrices as in MQT), a simple quantum algorithm (one gate plus one function evaluation) solves the Parity SAT problem (finding the parity of the sum of all values of an n-ary Boolean function). Classically, the Parity SAT problem requires 2n function evaluations in contrast to the one function evaluation required in the quantum algorithm. This is quantum speedup but with all the calculations over Z2 just like classical computing. This shows definitively that the source of quantum speedup is not in the greater power of computing over the complex numbers, and confirms the idea that the source is in superposition.
Two physical approaches—as distinct, under the classification of Mittelstaedt, from formal approaches—to the problem of individuation of quantum objects are considered, one formulated in spatiotemporal terms and one in quantummechanical terms. The spatiotemporal approach itself has two forms: one attributed to Einstein and based on the ontology of space-time points, and the other proposed by Howard and based on intersections of world lines. The quantummechanical approach is also provided here in two forms, one based on interference and another based on a new Quantum Principle of Individuation (QPI). It is argued that the space-time approach to individuation fails and that the quantum approach offers several advantages over it, including consistency with Leibniz’s Principle of Identity of Indiscernibles.
We discuss an explicit realization of the dissipative dynamics anticipated in the proof of 't Hooft's existence theorem, which states that 'For any quantum system there exists at least one deterministic model that reproduces all its dynamics after prequantization'. - There is an energy-parity symmetry hidden in the Liouville equation, which mimics the Kaplan-Sundrum protective symmetry for the cosmological constant. This symmetry may be broken by the coarse-graining inherent in physics at scales much larger than the Planck length. We correspondingly modify classical ensemble theory by incorporating dissipative fluctuations (information loss) - which are caused by discrete spacetime continually 'measuring' matter. In this way, aspects of quantummechanics, such as the von Neumann equation, including a Lindblad term, arise dynamically and expectations of observables agree with the Born rule. However, the resulting quantum coherence is accompanied by an intrinsic decoherence and continuous localization mechanism. Our proposal leads towards a theory that is linear and local at the quantummechanical level, but the relation to the underlying classical degrees of freedom is nonlocal.
Bonezzi, R.; Corradini, O.; Latini, E.; Waldron, A.
2017-12-01
Solvability of the ubiquitous quantum harmonic oscillator relies on a spectrum generating osp (1 |2 ) superconformal symmetry. We study the problem of constructing all quantummechanical models with a hidden osp (1 |2 ) symmetry on a given space of states. This problem stems from interacting higher spin models coupled to gravity. In one dimension, we show that the solution to this problem is the Vasiliev-Plyushchay family of quantummechanical models with hidden superconformal symmetry obtained by viewing the harmonic oscillator as a one dimensional Dirac system, so that Grassmann parity equals wave function parity. These models—both oscillator and particlelike—realize all possible unitary irreducible representations of osp (1 |2 ).
Where does quantummechanics part ways with classical mechanics? How does quantum randomness differ fundamentally from classical randomness? We cannot fully explain how the theories differ until we can derive them within a single axiomatic framework, allowing an unambiguous account of how one theory is the limit of the other. Here we derive non-relativistic quantummechanics and classical statistical mechanics within a common framework. The common axioms include conservation of average energy and conservation of probability current. But two axioms distinguish quantummechanics from classical statistical mechanics: an "ontic extension" defines a nonseparable (global) random variable that generates physical correlations, and an "epistemic restriction" constrains allowed phase space distributions. The ontic extension and epistemic restriction, with strength on the order of Planck's constant, imply quantum entanglement and uncertainty relations. This framework suggests that the wave function is epistemic, yet it does not provide an ontic dynamics for individual systems.
The gravitational equivalence principle in quantummechanics is of considerable importance, but it is generally not included in physics textbooks. In this note, we present a precise quantum formulation of this principle and comment on its verification in a neutron diffraction experiment. The solution of the time dependent Schrödinger equation for this problem also gives the wave function for the motion of a charged particle in a homogeneous electric field, which is also usually ignored in textbooks on quantummechanics.
Fritz London's seminal idea of ;quantummechanisms of macroscopic scale;, first articulated in 1946, was the unanticipated result of two decades of research, during which London pursued quantum-mechanical explanations of various kinds of systems of particles at different scales. He started at the microphysical scale with the hydrogen molecule, generalized his approach to chemical bonds and intermolecular forces, then turned to macrophysical systems like superconductors and superfluid helium. Along this path, he formulated a set of concepts-the quantummechanism of exchange, the rigidity of the wave function, the role of quantum statistics in multi-particle systems, the possibility of order in momentum space-that eventually coalesced into a new conception of systems of equal particles. In particular, it was London's clarification of Bose-Einstein condensation that enabled him to formulate the notion of superfluids, and led him to the recognition that quantummechanics was not, as it was commonly assumed, relevant exclusively as a micromechanics.
The perspective presented here is that modern genetics is at a similar stage of development as were early formulations of quantummechanics theory in the 1920s and that in 2010 we are at the dawn of a new revolution in genetics that promises to enrich and deepen our understanding of the gene and the genome. The interrelationships and interdependence of two views of the gene – the molecular biological view and the epigenetic view – are explored, and it is argued that the classical molecular biological view is incomplete without incorporation of the epigenetic perspective and that in a sense the molecular biological view has been evolving to include the epigenetic view. Intriguingly, this evolution of the molecular view toward the broader and more inclusive epigenetic view of the gene has an intriguing, if not precise, parallel in the evolution of concepts of atomic physics from Newtonian mechanics to quantummechanics that are interesting to consider. PMID:22639577
The most significant characteristic of nilpotent quantummechanics is that the quantum system (fermion state) and its environment (vacuum) are, in mathematical terms, mirror images of each other. So a change in one automatically leads to corresponding changes in the other. We have used this characteristic as a model for self-organization, which has applications well beyond quantum physics. The nilpotent structure has also been identified as being constructed from two commutative vector spaces. This construction has a number of identifiable characteristics which we can expect to find in systems where self-organization is dominant, and a case presented after the publication of a paper by us on ‘The ‘Logic’ of Self-Organizing Systems’,1 in the organization of the neurons in the visual cortex. We expect to find many more complex systems where our general principles, based, by analogy, on nilpotent quantummechanics, will apply.
The central part of Everett's formulation of quantummechanics is a quantummechanical model of memory and of observation as the recording of information in a memory. To use this model as an answer to the measurement problem, Everett has to assume that a conscious observer can be in a superposition of such memory states and be unaware of it. This assumption has puzzled generations of readers. The fundamental aim of this dissertation is to find a set of simpler assumptions which are sufficient to show that Everett's model is empirically adequate. I argue that Everett's model needs three assumptions to account for the process of observation: an assumption of decoherence of observers as quantummechanical systems; an assumption of supervenience of mental states (qualities) over quantummechanical properties; and an assumption about the interpretation of quantummechanical states in general: quantummechanical states describe ensembles of states of affairs coexisting in the same system. I argue that the only plausible understanding of such ensembles is as ensembles of possibilities, and that all standard no-collapse interpretations agree in this reading of quantummechanical states. Their differences can be understood as different theories about what marks the real state within this ensemble, and Everett's theory as the claim that no additional 'mark of reality' is necessary. Using the three assumptions, I argue that introspection cannot determine the objective quantummechanical state of an observer. Rather, the introspective qualities of a quantummechanical state can be represented by a (classical) statistical ensemble of subjective states. An analysis of these subjective states and their dynamics leads to the conclusion that they suffice to give empirically correct predictions. The argument for the empirical adequacy of the subjective state entails that knowledge of the objective quantummechanical state is impossible in principle. Empirical reality for a conscious
Sachtleben, Kewin; Mazon, Kahio T.; Rego, Luis G. C.
2017-09-01
We propose the equivalence of superconducting qubits with a pistonlike mechanicalquantum engine. The work reports a study on the nature of the nonequilibrium work exchanged with the quantum-nonadiabatic working medium, which is modeled as a multilevel coupled quantum well system subject to an external control parameter. The quantum dynamics is solved for arbitrary control protocols. It is shown that the work output has two components: one that depends instantaneously on the level populations and another that is due to the quantum coherences built in the system. The nonadiabatic coherent dynamics of the quantum engine gives rise to a resistance (friction) force that decreases the work output. We consider the functional equivalence of such a device and a rf-SQUID flux qubit.
The Weyl-Wigner map yields the entire structure of Moyal quantummechanics directly from the standard operator formulation. The covariant generalization of Moyal theory, also known as Vey quantummechanics, was presented in the literature many years ago. However, a derivation of the formalism directly from standard operator quantummechanics, clarifying the relation between the two formulations, is still missing. In this article we present a covariant generalization of the Weyl order prescription and of the Weyl-Wigner map and use them to derive Vey quantummechanics directly from the standard operator formulation. The procedure displays some interesting features: it yields all the key ingredients and provides a more straightforward interpretation of the Vey theory including a direct implementation of unitary operator transformations as phase space coordinate transformations in the Vey idiom. These features are illustrated through a simple example.
Humble, Travis S [Knoxville, TN; Bennink, Ryan S [Knoxville, TN; Grice, Warren P [Oak Ridge, TN
2011-12-13
The use of quantum-mechanically entangled photons for monitoring the integrity of a physical border or a communication link is described. The no-cloning principle of quantum information science is used as protection against an intruder's ability to spoof a sensor receiver using a `classical` intercept-resend attack. Correlated measurement outcomes from polarization-entangled photons are used to protect against quantum intercept-resend attacks, i.e., attacks using quantum teleportation.
We review some recent developments in the statistical mechanics of isolated quantum systems. We provide a brief introduction to quantum thermalization, paying particular attention to the eigenstate thermalization hypothesis (ETH) and the resulting single-eigenstate statistical mechanics. We then focus on a class of systems that fail to quantum thermalize and whose eigenstates violate the ETH: These are the many-body Anderson-localized systems; their long-time properties are not captured by the conventional ensembles of quantum statistical mechanics. These systems can forever locally remember information about their local initial conditions and are thus of interest for possibilities of storing quantum information. We discuss key features of many-body localization (MBL) and review a phenomenology of the MBL phase. Single-eigenstate statistical mechanics within the MBL phase reveal dynamically stable ordered phases, and phase transitions among them, that are invisible to equilibrium statistical mechanics and can occur at high energy and low spatial dimensionality, where equilibrium ordering is forbidden.
In some circles of quantum physicists, a view is maintained that the nonseparability of quantum systems-i.e., the entanglement-is a characteristic feature of quantummechanics. According to this view, the entanglement plays a crucial role in the solution of quantum measurement problem, the origin of the “classicality” from the quantum physics, the explanation of the EPR paradox by a nonlocal character of the quantum world. Besides, the entanglement is regarded as a cornerstone of such modern disciplines as quantum computation, quantum cryptography, quantum information, etc. At the same time, entangled states are well known and widely used in various physics areas. In particular, this notion is widely used in nuclear, atomic, molecular, solid state physics, in scattering and decay theories as well as in other disciplines, where one has to deal with many-body quantum systems. One of the methods, how to construct the basis states of a composite many-body quantum system, is the so-called genealogical decomposition method. Genealogical decomposition allows one to construct recurrently by particle number the basis states of a composite quantum system from the basis states of its forming subsystems. These coupled states have a structure typical for entangled states. If a composite system is stable, the internal structure of its forming basis states does not manifest itself in measurements. However, if a composite system is unstable and decays onto its forming subsystems, then the measurables are the quantum numbers, associated with these subsystems. In such a case, the entangled state has a dynamical origin, determined by the Hamiltonian of the corresponding decay process. Possible correlations between the quantum numbers of resulting subsystems are determined by the symmetries-conservation laws of corresponding dynamical variables, and not by the quantum entanglement feature.
This paper presents a minimal formulation of nonrelativistic quantummechanics, by which is meant a formulation which describes the theory in a succinct, self-contained, clear, unambiguous and of course correct manner. The bulk of the presentation is the so-called "microscopic theory", applicable to any closed system S of arbitrary size N, using concepts referring to S alone, without resort to external apparatus or external agents. An example of a similar minimal microscopic theory is the standard formulation of classical mechanics, which serves as the template for a minimal quantum theory. The only substantive assumption required is the replacement of the classical Euclidean phase space by Hilbert space in the quantum case, with the attendant all-important phenomenon of quantum incompatibility. Two fundamental theorems of Hilbert space, the Kochen-Specker-Bell theorem and Gleason's theorem, then lead inevitably to the well-known Born probability rule. For both classical and quantummechanics, questions of physical implementation and experimental verification of the predictions of the theories are the domain of the macroscopic theory, which is argued to be a special case or application of the more general microscopic theory.
We show how a quantum computer can be employed to elucidate reaction mechanisms in complex chemical systems, using the open problem of biological nitrogen fixation in nitrogenase as an example. We discuss how quantum computers can augment classical-computer simulations for such problems, to significantly increase their accuracy and enable hitherto intractable simulations. Detailed resource estimates show that, even when taking into account the substantial overhead of quantum error correction, and the need to compile into discrete gate sets, the necessary computations can be performed in reasonable time on small quantum computers. This demonstrates that quantum computers will realistically be able to tackle important problems in chemistry that are both scientifically and economically significant.
Numerous molecular systems, including solutions, proteins, and composite materials, can be modeled using mixed-resolution representations, of which the quantummechanics/molecular mechanics (QM/MM) approach has become the most widely used. However, the QM/MM approach often faces a number of challenges, including the high cost of repetitive QM computations, the slow sampling even for the MM part in those cases where a system under investigation has a complex dynamics, and a difficulty in providing a simple, qualitative interpretation of numerical results in terms of the influence of the molecular environment upon the active QM region. In this paper, we address these issues by combining QM/MM modeling with the methodology of "bottom-up" coarse-graining (CG) to provide the theoretical basis for a systematic quantum-mechanical/coarse-grained molecular mechanics (QM/CG-MM) mixed resolution approach. A derivation of the method is presented based on a combination of statistical mechanics and quantummechanics, leading to an equation for the effective Hamiltonian of the QM part, a central concept in the QM/CG-MM theory. A detailed analysis of different contributions to the effective Hamiltonian from electrostatic, induction, dispersion, and exchange interactions between the QM part and the surroundings is provided, serving as a foundation for a potential hierarchy of QM/CG-MM methods varying in their accuracy and computational cost. A relationship of the QM/CG-MM methodology to other mixed resolution approaches is also discussed.
Numerous molecular systems, including solutions, proteins, and composite materials, can be modeled using mixed-resolution representations, of which the quantummechanics/molecular mechanics (QM/MM) approach has become the most widely used. However, the QM/MM approach often faces a number of challenges, including the high cost of repetitive QM computations, the slow sampling even for the MM part in those cases where a system under investigation has a complex dynamics, and a difficulty in providing a simple, qualitative interpretation of numerical results in terms of the influence of the molecular environment upon the active QM region. In this paper, we address these issues by combining QM/MM modeling with the methodology of "bottom-up" coarse-graining (CG) to provide the theoretical basis for a systematic quantum-mechanical/coarse-grained molecular mechanics (QM/CG-MM) mixed resolution approach. A derivation of the method is presented based on a combination of statistical mechanics and quantummechanics, leading to an equation for the effective Hamiltonian of the QM part, a central concept in the QM/CG-MM theory. A detailed analysis of different contributions to the effective Hamiltonian from electrostatic, induction, dispersion, and exchange interactions between the QM part and the surroundings is provided, serving as a foundation for a potential hierarchy of QM/CG-MM methods varying in their accuracy and computational cost. A relationship of the QM/CG-MM methodology to other mixed resolution approaches is also discussed.
In this paper we apply the last developments of the theory of measurement in quantummechanics to the phenomenon of consciousness and especially to the awareness of unconscious components. Various models of measurement in quantummechanics can be distinguished by the fact that there is, or there is not, a collapse of the wave function. The passive aspect of consciousness seems to agree better with models in which there is no collapse of the wave function, whereas in the active aspect of consciousness—i.e., that which goes together with an act or a choice—there seems to be a collapse of the wave function. As an example of the second possibility we study in detail the photon delayed-choice experiment and its consequences for subjective or psychological time. We apply this as an attempt to explain synchronicity phenomena. As a model of application of the awareness of unconscious components we study the mourning process. We apply also the quantum paradigm to the phenomenon of correlation at a distance between minds, as well as to group correlations that appear during group therapies or group training. Quantum entanglement leads to the formation of group unconscious or collective unconscious. Finally we propose to test the existence of such correlations during sessions of group training.
A fully functional quantum computer must contain at least two important components: a quantum memory for storing and manipulating quantum information and a quantum data bus to securely transfer information between quantum memories. Typically, a quantum memory is composed of a matter system, such as an atom or an electron spin, due to their prolonged quantum coherence. Alternatively, a quantum data bus is typically composed of some propagating degree of freedom, such as a photon, which can retain quantum information over long distances. Therefore, a quantum computer will likely be a hybrid quantum device, consisting of two or more disparate quantum systems. However, there must be a reliable and controllable quantum interface between the memory and bus in order to faithfully interconvert quantum information. The current engineering challenge for quantum computers is scaling the device to large numbers of controllable quantum systems, which will ultimately depend on the choice of the quantum elements and interfaces utilized in the device. In this thesis, we present and characterize a hybrid quantum device comprised of single nitrogen-vacancy (NV) centers embedded in a high quality factor diamond mechanical oscillator. The electron spin of the NV center is a leading candidate for the realization of a quantum memory due to its exceptional quantum coherence times. On the other hand, mechanical oscillators are highly sensitive to a wide variety of external forces, and have the potential to serve as a long-range quantum bus between quantum systems of disparate energy scales. These two elements are interfaced through crystal strain generated by vibrations of the mechanical oscillator. Importantly, a strain interface allows for a scalable architecture, and furthermore, opens the door to integration into a larger quantum network through coupling to an optical interface. There are a few important engineering challenges associated with this device. First, there have been no
The word 'uncertainty', in the context of quantummechanics, usually evokes an impression of an essential unknowability of what might actually be going on at the quantum level of activity, as is made explicit in Heisenberg's uncertainty principle, and in the fact that the theory normally provides only probabilities for the results of quantum measurement. These issues limit our ultimate understanding of the behaviour of things, if we take quantummechanics to represent an absolute truth. But they do not cause us to put that very 'truth' into question. This article addresses the issue of quantum 'uncertainty' from a different perspective, raising the question of whether this term might be applied to the theory itself, despite its unrefuted huge success over an enormously diverse range of observed phenomena. There are, indeed, seeming internal contradictions in the theory that lead us to infer that a total faith in it at all levels of scale leads us to almost fantastical implications.
In this chapter, we show two fascinating topics lying between quantum information processing and statistical mechanics. First, we introduce an elaborated technique, the surface code, to prepare the particular quantum state with robustness against decoherence. Interestingly, the theoretical limitation of the surface code, accuracy threshold, to restore the quantum state has a close connection with the problem on the phase transition in a special model known as spin glasses, which is one of the most active researches in statistical mechanics. The phase transition in spin glasses is an intractable problem, since we must strive many-body system with complicated interactions with change of their signs depending on the distance between spins. Fortunately, recent progress in spin-glass theory enables us to predict the precise location of the critical point, at which the phase transition occurs. It means that statistical mechanics is available for revealing one of the most interesting parts in quantum information processing. We show how to import the special tool in statistical mechanics into the problem on the accuracy threshold in quantum computation. Second, we show another interesting technique to employ quantum nature, quantum annealing. The purpose of quantum annealing is to search for the most favored solution of a multivariable function, namely optimization problem. The most typical instance is the traveling salesman problem to find the minimum tour while visiting all the cities. In quantum annealing, we introduce quantum fluctuation to drive a particular system with the artificial Hamiltonian, in which the ground state represents the optimal solution of the specific problem we desire to solve. Induction of the quantum fluctuation gives rise to the quantum tunneling effect, which allows nontrivial hopping from state to state. We then sketch a strategy to control the quantum fluctuation efficiently reaching the ground state. Such a generic framework is called
We present a new approach to study the thermodynamic properties of d-dimensional classical systems by reducing the problem to the computation of ground state properties of a d-dimensional quantum model. This classical-to-quantum mapping allows us to extend the scope of standard optimization methods by unifying them under a general framework. The quantum annealing method is naturally extended to simulate classical systems at finite temperatures. We derive the rates to assure convergence to the optimal thermodynamic state using the adiabatic theorem of quantummechanics. For simulated and quantum annealing, we obtain the asymptotic rates of T(t) approximately (pN)/(k(B)logt) and gamma(t) approximately (Nt)(-c/N), for the temperature and magnetic field, respectively. Other annealing strategies are also discussed.
A quantum-mechanical transport equation (QMTE) is derived which should be applicable to a wide range of problems involving the interaction of radiation with atoms or molecules which are also subject to collisions with perturber atoms. The equation follows the time evolution of the macroscopic atomic density matrix elements of atoms located at classical position R and moving with classical velocity v. It is quantummechanical in the sense that all collision kernels or rates which appear have been obtained from a quantum-mechanical theory and, as such, properly take into account the energy-level variations and velocity changes of the active (emitting or absorbing) atom produced in collisions with perturber atoms. The present formulation is better suited to problems involving high-intensity external fields, such as those encountered in laser physics.
Quantum heat engines employ as working agents multilevel systems instead of classical gases. We show that under some conditions quantum heat engines are equivalent to a series of reservoirs at different altitudes containing balls of various weights. A cycle consists of picking up at random a ball from one reservoir and carrying it to the next, thereby performing or absorbing some work. In particular, quantum heat engines, employing two-level atoms as working agents, are modeled by reservoirs containing balls of weight 0 or 1. The mechanical model helps us prove that the maximum efficiency of quantum heat engines is the Carnot efficiency. Heat pumps and negative temperatures are considered.
In quantummechanics, the path-dependent geometrical phase associated with a physical system, over and above the familiar dynamical phase, was initially discovered in the context of adiabatically changing environments. Subsequently, Aharonov and Anandan liberated this phase from the original formulation of Berry, which used Hamiltonians, dependent on curves in a classical parameter space, to represent the cyclic variations of the environments. Their purely quantummechanical treatment, independent of Hamiltonians, instead used the non-trivial topological structure of the projective space of one-dimensional subspaces of an appropriate Hilbert space. The geometrical phase, in their treatment, results from a parallel transport of the time-dependent pure quantum states along a curve in this space, which is endowed with an abelian connection. Unlike Berry, they were able to achieve this without resort to an adiabatic approximation or to a time-independent eigenvalue equation. Prima facie, these two approaches are conceptually quite different. After a review of both approaches, an exposition bridging this apparent conceptual gap is given; by rigorously analyzing a model composite system, it is shown that, in an appropriate correspondence limit, the Berry phase can be recovered as a special case from the Aharonov-Anandan phase. Moreover, the model composite system is used to show that Berry's correction to the traditional Born-Oppenheimer energy spectra indeed brings the spectra closer to the exact results. Then, an experimental arrangement to measure geometrical phases associated with cyclic and non-cyclic variations of quantum states of an entangled composite system is proposed, utilizing the fundamental ideas of the recently opened field of two-particle interferometry. This arrangement not only resolves the controversy regarding the true nature of the phases associated with photon states, but also unequivocally predicts experimentally accessible geometrical phases in a
In the condensed phase, quantum chemical properties such as many-body effects and intermolecular charge fluctuations are critical determinants of the solvation structure and dynamics. Thus, a quantummechanical (QM) molecular description is required for both solute and solvent to incorporate these properties. However, it is challenging to conduct molecular dynamics (MD) simulations for condensed systems of sufficient scale when adapting QM potentials. To overcome this problem, we recently developed the size-consistent multi-partitioning (SCMP) quantummechanics/molecular mechanics (QM/MM) method and realized stable and accurate MD simulations, using the QM potential to a benchmark system. In the present study, as the first application of the SCMP method, we have investigated the structures and dynamics of Na + , K + , and Ca 2+ solutions based on nanosecond-scale sampling, a sampling 100-times longer than that of conventional QM-based samplings. Furthermore, we have evaluated two dynamic properties, the diffusion coefficient and difference spectra, with high statistical certainty. Furthermore the calculation of these properties has not previously been possible within the conventional QM/MM framework. Based on our analysis, we have quantitatively evaluated the quantum chemical solvation effects, which show distinct differences between the cations.
This book covers relativistic quantum theory from the point of view of a particle theory, based on the irreducible representations of the Poincaré group, the group that expresses the symmetry of Einstein relativity. There are several ways of formulating such a theory; this book develops what is called relativistic point form quantummechanics, which, unlike quantum field theory, deals with a fixed number of particles in a relativistically invariant way. A chapter is devoted to applications of point form quantummechanics to nuclear physics.
A scheme for constructing quantummechanics is given that does not have Hilbert space and linear operators as its basic elements. Instead, a version of algebraic approach is considered. Elements of a noncommutative algebra (observables) and functionals on this algebra (elementary states) associated with results of single measurements are used as primary components of the scheme. On the one hand, it is possible to use within the scheme the formalism of the standard (Kolmogorov) probability theory, and, on the other hand, it is possible to reproduce the mathematical formalism of standard quantummechanics, and to study the limits of its applicability. A short outline is given of the necessary material from the theory of algebras and probability theory. It is described how the mathematical scheme of the paper agrees with the theory of quantum measurements, and avoids quantum paradoxes.
Quantummechanics in terms of interactive holography appears as `normal' science [1]. With the holography quantum behavior is determined by the interplay of material formations and their conjugate images. To begin with, this effortlessly elucidates the nonlocality in quantum entanglements. Then, it has been shown that Schr"odinger's dynamics for a single particle arises from Bi-Fragmental random walks of the particle itself and its holographic image. For many particles this picture blurs with fragments merging as bosons or fermions. In biomolecules, swapping of particles and their holographic placeholders leads to self-replication of the living matter. Because of broad interpretations of quantum formalism direct experiments attributing it to holography may not be very compelling. The holographic mechanism better reveals as an absolute frame of reference. A number of physical and biological events exhibit annual variations when Earth orbital position changes with respect to the universal holographic mechanism. The well established calendar variations of heart attacks can be regarded as a positive outcome of a generalization of the Michelson experiment, where holography is interferometry and ailing hearts are detectors of pathologically replicated proteins. Also, there have been already observed calendar changes in radioactive decay rates. The same could be expected for various fine quantum experiences, like, e.g., Josephson tunneling. In other words, QuantumMechanics (February) QuantumMechanics (August). [1] S. Berkovich, ``A comprehensive explanation of quantummechanics,'' www.cs.gwu.edu/research/technical-report/170 .
First, exact definitions are supplied for the terms: position, velocity, energy, etc. (of the electron, for instance), such that they are valid also in quantummechanics. Canonically conjugated variables are determined simultaneously only with a characteristic uncertainty. This uncertainty is the intrinsic reason for the occurrence of statistical relations in quantummechanics. Mathematical formulation is made possible by the Dirac-Jordan theory. Beginning from the basic principles thus obtained, macroscopic processes are understood from the viewpoint of quantummechanics. Several imaginary experiments are discussed to elucidate the theory.
We outline a programme for an axiomatic reconstruction of quantummechanics based on the statistical duality of states and effects that combines the use of a theorem of Solér with the idea of symmetry. We also discuss arguments favouring the choice of the complex field. This article is part of the themed issue `Second quantum revolution: foundational questions'.
Quantum effects in solute-solvent interactions, such as the many-body effect and the dipole-induced dipole, are known to be critical factors influencing the infrared spectra of species in the liquid phase. For accurate spectrum evaluation, the surrounding solvent molecules, in addition to the solute of interest, should be treated using a quantummechanical method. However, conventional quantummechanics/molecular mechanics (QM/MM) methods cannot handle free QM solvent molecules during molecular dynamics (MD) simulation because of the diffusion problem. To deal with this problem, we have previously proposed an adaptive QM/MM "size-consistent multipartitioning (SCMP) method". In the present study, as the first application of the SCMP method, we demonstrate the reproduction of the infrared spectrum of liquid-phase water, and evaluate the quantum effect in comparison with conventional QM/MM simulations.
Oliva, Maxime; Kakofengitis, Dimitris; Steuernagel, Ole
2018-07-01
Phase space dynamics in classical mechanics is described by transport along trajectories. Anharmonic quantummechanical systems do not allow for a trajectory-based description of their phase space dynamics. This invalidates some approaches to quantum phase space studies. We first demonstrate the absence of trajectories in general terms. We then give an explicit proof for all quantum phase space distributions with negative values: we show that the generation of coherences in anharmonic quantummechanical systems is responsible for the occurrence of singularities in their phase space velocity fields, and vice versa. This explains numerical problems repeatedly reported in the literature, and provides deeper insight into the nature of quantum phase space dynamics.
Krijtenburg-Lewerissa, K.; Pol, H. J.; Brinkman, A.; van Joolingen, W. R.
2017-06-01
This study presents a review of the current state of research on teaching quantummechanics in secondary and lower undergraduate education. A conceptual approach to quantummechanics is being implemented in more and more introductory physics courses around the world. Because of the differences between the conceptual nature of quantummechanics and classical physics, research on misconceptions, testing, and teaching strategies for introductory quantummechanics is needed. For this review, 74 articles were selected and analyzed for the misconceptions, research tools, teaching strategies, and multimedia applications investigated. Outcomes were categorized according to their contribution to the various subtopics of quantummechanics. Analysis shows that students have difficulty relating quantum physics to physical reality. It also shows that the teaching of complex quantum behavior, such as time dependence, superposition, and the measurement problem, has barely been investigated for the secondary and lower undergraduate level. At the secondary school level, this article shows a need to investigate student difficulties concerning wave functions and potential wells. Investigation of research tools shows the necessity for the development of assessment tools for secondary and lower undergraduate education, which cover all major topics and are suitable for statistical analysis. Furthermore, this article shows the existence of very diverse ideas concerning teaching strategies for quantummechanics and a lack of research into which strategies promote understanding. This article underlines the need for more empirical research into student difficulties, teaching strategies, activities, and research tools intended for a conceptual approach for quantummechanics.
We are investigating cognitive issues in learning quantummechanics in order to develop effective teaching and learning tools. The analysis of cognitive issues is particularly important for bridging the gap between the quantitative and conceptual aspects of quantummechanics and for ensuring that the learning tools help students build a robust knowledge structure. We discuss the cognitive aspects of quantummechanics that are similar or different from those of introductory physics and their implications for developing strategies to help students develop a good grasp of quantummechanics.
Optical laser fields have been widely used to achieve quantum control over the motional and internal degrees of freedom of atoms and ions, molecules and atomic gases. A route to controlling the quantum states of macroscopic mechanical oscillators in a similar fashion is to exploit the parametric coupling between optical and mechanical degrees of freedom through radiation pressure in suitably engineered optical cavities. If the optomechanical coupling is 'quantum coherent'--that is, if the coherent coupling rate exceeds both the optical and the mechanical decoherence rate--quantum states are transferred from the optical field to the mechanical oscillator and vice versa. This transfer allows control of the mechanical oscillator state using the wide range of available quantum optical techniques. So far, however, quantum-coherent coupling of micromechanical oscillators has only been achieved using microwave fields at millikelvin temperatures. Optical experiments have not attained this regime owing to the large mechanical decoherence rates and the difficulty of overcoming optical dissipation. Here we achieve quantum-coherent coupling between optical photons and a micromechanical oscillator. Simultaneously, coupling to the cold photon bath cools the mechanical oscillator to an average occupancy of 1.7 ± 0.1 motional quanta. Excitation with weak classical light pulses reveals the exchange of energy between the optical light field and the micromechanical oscillator in the time domain at the level of less than one quantum on average. This optomechanical system establishes an efficient quantum interface between mechanical oscillators and optical photons, which can provide decoherence-free transport of quantum states through optical fibres. Our results offer a route towards the use of mechanical oscillators as quantum transducers or in microwave-to-optical quantum links.
The time evolution of quantum states is arguably one of the more difficult ideas in quantummechanics. In this article, we report on results from an investigation of student understanding of this topic after lecture instruction. We demonstrate specific problems that students have in applying time dependence to quantum systems and in recognizing…
Krijtenburg-Lewerissa, K.; Pol, H. J.; Brinkman, A.; van Joolingen, W. R.
2017-01-01
This study presents a review of the current state of research on teaching quantummechanics in secondary and lower undergraduate education. A conceptual approach to quantummechanics is being implemented in more and more introductory physics courses around the world. Because of the differences between the conceptual nature of quantummechanics and…
In this work, we first solve complex Morse flow equations for the simplest case of a bosonic harmonic oscillator to discuss localization in the context of Picard-Lefschetz theory. We briefly touch on the exact non-BPS solutions of the bosonized supersymmetric quantummechanics on algebraic geometric grounds and report that their complex phases can be accessed through the cohomology of WKB 1-form of the underlying singular spectral curve subject to necessary cohomological corrections for nonzero genus. Motivated by Picard-Lefschetz theory, we write down a general formula for the index of N =4 quantummechanics with background R -symmetry gauge fields. We conjecture that certain symmetries of the refined Witten index and singularities of the moduli space may be used to determine the correct intersection coefficients. A few examples, where this conjecture holds, are shown in both linear and closed quivers with rank-one quiver gauge groups. The R -anomaly removal along the "Morsified" relative homology cycles also called "Lefschetz thimbles" is shown to lead to the appearance of Stokes lines. We show that the Fayet-Iliopoulos parameters appear in the intersection coefficients for the relative homology of the quiver quantummechanics resulting from dimensional reduction of 2 d N =(2 ,2 ) gauge theory on a circle and explicitly calculate integrals along the Lefschetz thimbles in N =4 C Pk -1 model. The Stokes jumping of coefficients and its relation to wall crossing phenomena is briefly discussed. We also find that the notion of "on-the-wall" index is related to the invariant Lefschetz thimbles under Stokes phenomena. An implication of the Lefschetz thimbles in constructing knots from quiver quantummechanics is indicated.
Spontaneous transitions between bound states of an atomic system, "Lamb Shift" of energy levels and many other phenomena in real nonrelativistic quantum systems are connected within the influence of the quantum vacuum fluctuations ( fundamental environment (FE)) which are impossible to consider in the limits of standard quantum-mechanical approaches. The joint system "quantum system (QS) + FE" is described in the framework of the stochastic differential equation (SDE) of Langevin-Schrödinger (L-Sch) type, and is defined on the extended space R 3 ⊗ R { ξ}, where R 3 and R { ξ} are the Euclidean and functional spaces, respectively. The density matrix for single QS in FE is defined. The entropy of QS entangled with FE is defined and investigated in detail. It is proved that as a result of interaction of QS with environment there arise structures of various topologies which are a new quantum property of the system.
Dreyfus, Benjamin W.; Elby, Andrew; Gupta, Ayush; Sohr, Erin Ronayne
2017-12-01
Mathematical sense-making—looking for coherence between the structure of the mathematical formalism and causal or functional relations in the world—is a core component of physics expertise. Some physics education research studies have explored what mathematical sense-making looks like at the introductory physics level, while some historians and "science studies" have explored how expert physicists engage in it. What is largely missing, with a few exceptions, is theoretical and empirical work at the intermediate level—upper division physics students—especially when they are learning difficult new mathematical formalism. In this paper, we present analysis of a segment of video-recorded discussion between two students grappling with a quantummechanics question to illustrate what mathematical sense-making can look like in quantummechanics. We claim that mathematical sense-making is possible and productive for learning and problem solving in quantummechanics. Mathematical sense-making in quantummechanics is continuous in many ways with mathematical sense-making in introductory physics. However, in the context of quantummechanics, the connections between formalism, intuitive conceptual schema, and the physical world become more compound (nested) and indirect. We illustrate these similarities and differences in part by proposing a new symbolic form, eigenvector eigenvalue, which is composed of multiple primitive symbolic forms.
This article is a revision of two papers submitted to the APS in the past two and a half years. In these papers, arguments and proofs are summarized for the following: (1) The wrong conclusion by EPR that QuantumMechanics is incomplete, perhaps requiring the addition of ``hidden variables'' for completion. Theorems that assume such ``hidden variables,'' such as Bell's theorem, are also wrong. (2) Quantum entanglement is not a realizable physical phenomenon and is based entirely on assuming a probability superposition model for quantum spin. Such a model directly violates conservation of angular momentum. (3) Simultaneous multiple-paths followed by a quantum particle traveling through space also cannot possibly exist. Besides violating Noether's theorem, the multiple-paths theory is based solely on probability calculations. Probability calculations by themselves cannot possibly represent simultaneous physically real events. None of the reviews of the submitted papers actually refuted the arguments and evidence that was presented. These analyses should therefore be carefully evaluated since the conclusions reached have such important impact in quantummechanics and quantum information theory.
Although the presentation of quantummechanics found in traditional textbooks is intellectually well founded, it suffers from a number of deficiencies. Specifically introducing quantummechanics as a solution to the arcane dilemma, the ultraviolet catastrophe, does little to impress a nonscientific audience of the tremendous paradigmatic shift…
Einstein's equivalence principle (EP) states the complete physical equivalence of a gravitational field and corresponding inertial field in an accelerated reference frame. However, to what extent the EP remains valid in non-relativistic quantummechanics is a controversial issue. To avoid violation of the EP, Bargmann's superselection rule forbids a coherent superposition of states with different masses. Here we suggest a quantum simulation of non-relativistic Schrödinger particle dynamics in non-inertial reference frames, which is based on the propagation of polarization-entangled photon pairs in curved and birefringent optical waveguides and Hong-Ou-Mandel quantum interference measurement. The photonic simulator can emulate superposition of mass states, which would lead to violation of the EP.
We discuss the categorization of 20 quantummechanics problems by physics professors and undergraduate students from two honours-level quantummechanics courses. Professors and students were asked to categorize the problems based upon similarity of solution. We also had individual discussions with professors who categorized the problems. Faculty…
Kohnle, Antje; Douglass, Margaret; Edwards, Tom J.; Gillies, Alastair D.; Hooley, Christopher A.; Sinclair, Bruce D.
2010-01-01
In this paper, we describe animations and animated visualizations for introductory and intermediate-level quantummechanics instruction developed at the University of St Andrews. The animations aim to help students build mental representations of quantummechanics concepts. They focus on known areas of student difficulty and misconceptions by…
Benavoli, Alessio; Facchini, Alessandro; Zaffalon, Marco
2016-10-01
We consider the problem of gambling on a quantum experiment and enforce rational behavior by a few rules. These rules yield, in the classical case, the Bayesian theory of probability via duality theorems. In our quantum setting, they yield the Bayesian theory generalized to the space of Hermitian matrices. This very theory is quantummechanics: in fact, we derive all its four postulates from the generalized Bayesian theory. This implies that quantummechanics is self-consistent. It also leads us to reinterpret the main operations in quantummechanics as probability rules: Bayes' rule (measurement), marginalization (partial tracing), independence (tensor product). To say it with a slogan, we obtain that quantummechanics is the Bayesian theory in the complex numbers.
[This paper is part of the Focused Collection on Upper Division Physics Courses.] Compared with introductory physics, relatively little is known about the development of expertise in advanced physics courses, especially in the case of quantummechanics. Here, we describe a framework for understanding the patterns of student reasoning difficulties and how students develop expertise in quantummechanics. The framework posits that the challenges many students face in developing expertise in quantummechanics are analogous to the challenges introductory students face in developing expertise in introductory classical mechanics. This framework incorporates both the effects of diversity in upper-level students' prior preparation, goals, and motivation in general (i.e., the facts that even in upper-level courses, students may be inadequately prepared, have unclear goals, and have insufficient motivation to excel) as well as the "paradigm shift" from classical mechanics to quantummechanics. The framework is based on empirical investigations demonstrating that the patterns of reasoning, problem-solving, and self-monitoring difficulties in quantummechanics bear a striking resemblance to those found in introductory classical mechanics. Examples from research in quantummechanics and introductory classical mechanics are discussed to illustrate how the patterns of difficulties are analogous as students learn to unpack the respective principles and grasp the formalism in each knowledge domain during the development of expertise. Embracing such a framework and contemplating the parallels between the difficulties in these two knowledge domains can enable researchers to leverage the extensive literature for introductory physics education research to guide the design of teaching and learning tools for helping students develop expertise in quantummechanics.
Last year, in 2008, I gave a talk titled Quantum Calisthenics. This year I am going to tell you about how the work I described then has spun off into a most unlikely direction. What I am going to talk about is how one maps the problem of finding clusters in a given data set into a problem in quantummechanics. I will then use the tricks I described to let quantum evolution lets the clusters come together on their own.
In this study, students' conceptual difficulties about some basic concepts in quantummechanics like one-dimensional potential well problems and probability density of tunneling particles were identified. For this aim, a multiple choice instrument named QuantumMechanics Conceptual Test has been developed by one of the researchers of this study…
Modir, Bahar; Thompson, John D.; Sayre, Eleanor C.
2017-01-01
Students' difficulties in quantummechanics may be the result of unproductive framing and not a fundamental inability to solve the problems or misconceptions about physics content. We observed groups of students solving quantummechanics problems in an upper-division physics course. Using the lens of epistemological framing, we investigated four…
Bender, Carl M; DeKieviet, Maarten; Klevansky, S. P.
2013-01-01
-symmetric quantummechanics (PTQM) has become a hot area of research and investigation. Since its beginnings in 1998, there have been over 1000 published papers and more than 15 international conferences entirely devoted to this research topic. Originally, PTQM was studied at a highly mathematical level and the techniques of complex variables, asymptotics, differential equations and perturbation theory were used to understand the subtleties associated with the analytic continuation of eigenvalue problems. However, as experiments on -symmetric physical systems have been performed, a simple and beautiful physical picture has emerged, and a -symmetric system can be understood as one that has a balanced loss and gain. Furthermore, the phase transition can now be understood intuitively without resorting to sophisticated mathe- matics. Research on PTQM is following two different paths: at a fundamental level, physicists are attempting to understand the underlying mathematical structure of these theories with the long-range objective of applying the techniques of PTQM to understanding some of the outstanding problems in physics today, such as the nature of the Higgs particle, the properties of dark matter, the matter–antimatter asymmetry in the universe, neutrino oscillations and the cosmological constant; at an applied level, new kinds of -synthetic materials are being developed, and the phase transition is being observed in many physical contexts, such as lasers, optical wave guides, microwave cavities, superconducting wires and electronic circuits. The purpose of this Theme Issue is to acquaint the reader with the latest developments in PTQM. The articles in this volume are written in the style of mini-reviews and address diverse areas of the emerging and exciting new area of -symmetric quantummechanics. PMID:23509390
It is argued that, although in the Many-Worlds Interpretation of quantummechanics there is no "probability" for an outcome of a quantum experiment in the usual sense, we can understand why we have an illusion of probability. The explanation involves: (a) A "sleeping pill" gedanken experiment which makes correspondence between an illegitimate question: "What is the probability of an outcome of a quantum measurement?" with a legitimate question: "What is the probability that `I' am in the world corresponding to that outcome?"; (b) A gedanken experiment which splits the world into several worlds which are identical according to some symmetry condition; and (c) Relativistic causality, which together with (b) explain the Born rule of standard quantummechanics. The Quantum Sleeping Beauty controversy and "caring measure" replacing probability measure are discussed.
During the past decades, quantummechanical methods have undergone an amazing transition from pioneering investigations of experts into a wide range of practical applications, made by a vast community of researchers. First principles calculations of systems containing up to a few hundred atoms have become a standard in many branches of science. The sizes of the systems which can be simulated have increased even further during recent years, and quantum-mechanical calculations of systems up to many thousands of atoms are nowadays possible. This opens up new appealing possibilities, in particular for interdisciplinary work, bridging together communities of different needs andmore » sensibilities. In this review we will present the current status of this topic, and will also give an outlook on the vast multitude of applications, challenges and opportunities stimulated by electronic structure calculations, making this field an important working tool and bringing together researchers of many different domains.« less
The QuantumMechanics Conceptual Survey (QMCS) is a 12-question survey of students' conceptual understanding of quantummechanics. It is intended to be used to measure the relative effectiveness of different instructional methods in modern physics courses. In this paper, we describe the design and validation of the survey, a process that included…
Lin, Hai; Zhao, Yan; Tishchenko, Oksana; Truhlar, Donald G
2006-09-01
The multiconfiguration molecular mechanics (MCMM) method is a general algorithm for generating potential energy surfaces for chemical reactions by fitting high-level electronic structure data with the help of molecular mechanical (MM) potentials. It was previously developed as an extension of standard MM to reactive systems by inclusion of multidimensional resonance interactions between MM configurations corresponding to specific valence bonding patterns, with the resonance matrix element obtained from quantummechanical (QM) electronic structure calculations. In particular, the resonance matrix element is obtained by multidimensional interpolation employing a finite number of geometries at which electronic-structure calculations of the energy, gradient, and Hessian are carried out. In this paper, we present a strategy for combining MCMM with hybrid quantummechanical molecular mechanical (QM/MM) methods. In the new scheme, electronic-structure information for obtaining the resonance integral is obtained by means of hybrid QM/MM calculations instead of fully QM calculations. As such, the new strategy can be applied to the studies of very large reactive systems. The new MCMM scheme is tested for two hydrogen-transfer reactions. Very encouraging convergence is obtained for rate constants including tunneling, suggesting that the new MCMM method, called QM/MM-MCMM, is a very general, stable, and efficient procedure for generating potential energy surfaces for large reactive systems. The results are found to converge well with respect to the number of Hessians. The results are also compared to calculations in which the resonance integral data are obtained by pure QM, and this illustrates the sensitivity of reaction rate calculations to the treatment of the QM-MM border. For the smaller of the two systems, comparison is also made to direct dynamics calculations in which the potential energies are computed quantummechanically on the fly.
We provide a unified method for obtaining upper bounds for certain functional integrals appearing in quantummechanics and non-relativistic quantum field theory, functionals of the form {E[{exp}(A_T)]} , the (effective) action {A_T} being a function of particle trajectories up to time T. The estimates in turn yield rigorous lower bounds for ground state energies, via the Feynman-Kac formula. The upper bounds are obtained by writing the action for these functional integrals in terms of stochastic integrals. The method is illustrated in familiar quantummechanical settings: for the hydrogen atom, for a Schrödinger operator with {1/|x|^2} potential with small coupling, and, with a modest adaptation of the method, for the harmonic oscillator. We then present our principal applications of the method, in the settings of non-relativistic quantum field theories for particles moving in a quantized Bose field, including the optical polaron and Nelson models.
Many textbooks on QuantumMechanics are not very precise as to the meaning of making a measurement: as a consequence, they frequently make assertions which are not based on a dynamical description of the measurement process. A model proposed by von Neumann allows a dynamical description of measurement in QuantumMechanics, including the measuring instrument in the formalism. In this article we apply von Neumann's model to illustrate the measurement of an observable by means of a measuring instrument and show how various results, which are sometimens postulated without a dynamical basis, actually emerge. We also investigate the more complex, intriguing and fundamental problem of two successive measurements in QuantumMechanics, extending von Neumann's model to two measuring instruments. We present a description which allows obtaining, in a unified way, various results that have been given in the literature.
Compared with introductory physics, relatively little is known about the development of expertise in advanced physics courses, especially in the case of quantummechanics. We describe a theoretical framework for understanding the patterns of student reasoning difficulties and how students develop expertise in quantummechanics. The framework posits that the challenges many students face in developing expertise in quantummechanics are analogous to the challenges introductory students face in developing expertise in introductory classical mechanics. This framework incorporates the effects of diversity in students' prior preparation, goals and motivation for taking upper-level physics courses in general as well as the ``paradigm shift'' from classical mechanics to quantummechanics. The framework is based on empirical investigations demonstrating that the patterns of reasoning, problem-solving, and self-monitoring difficulties in quantummechanics bear a striking resemblance to those found in introductory classical mechanics. Examples from research in quantummechanics and introductory classical mechanics will be discussed to illustrate how the patterns of difficulties are analogous as students learn to unpack the respective principles and grasp the formalism in each knowledge domain during the development of expertise. Embracing such a theoretical framework and contemplating the parallels between the difficulties in these two knowledge domains can enable researchers to leverage the extensive literature for introductory physics education research to guide the design of teaching and learning tools for helping students develop expertise in quantummechanics. Support from the National Science Foundation is gratefully acknowledged.
This document should be considered in its separation; there are three distinct topics contained within and three distinct chapters within the body of works. In a similar fashion, this abstract should be considered in three parts. Firstly, we explored the existence of multiply-charged atomic ions by having developed a new set of dimensional scaling equations as well as a series of relativistic augmentations to the standard dimensional scaling procedure and to the self-consistent field calculations. Secondly, we propose a novel method of predicting drug efficacy in hopes to facilitate the discovery of new small molecule therapeutics by modeling the agonist-protein system as being similar to the process of Inelastic Electron Tunneling Spectroscopy. Finally, we facilitate the instruction in basic quantummechanical topics through the use of quantum games; this method of approach allows for the generation of exercises with the intent of conveying the fundamental concepts within a first year quantummechanics classroom. Furthermore, no to be mentioned within the body of the text, yet presented in appendix form, certain works modeling the proliferation of cells types within the confines of man-made lattices for the purpose of facilitating artificial vascular transplants. In Chapter 2, we present a theoretical framework which describes multiply-charged atomic ions, their stability within super-intense laser fields, also lay corrections to the systems due to relativistic effects. Dimensional scaling calculations with relativistic corrections for systems: H, H-, H 2-, He, He-, He2-, He3- within super-intense laser fields were completed. Also completed were three-dimensional self consistent field calculations to verify the dimensionally scaled quantities. With the aforementioned methods the system's ability to stably bind 'additional' electrons through the development of multiple isolated regions of high potential energy leading to nodes of high electron density is shown
Learning quantummechanics is challenging, even for upper-level undergraduate and graduate students. Research-validated interactive tutorials that build on students' prior knowledge can be useful tools to enhance student learning. We have been investigating student difficulties with quantummechanics pertaining to the double-slit experiment in…
Explore the relationship between quantummechanics and information-age applications This volume takes an altogether unique approach to quantummechanics. Providing an in-depth exposition of quantummechanics fundamentals, it shows how these concepts are applied to most of today's information technologies, whether they are electronic devices or materials. No other text makes this critical, essential leap from theory to real-world applications. The book's lively discussion of the mathematics involved fits right in with contemporary multidisciplinary trends in education: Once the basic formulation has been derived in a given chapter, the connection to important technological problems is summarily described. The many helpful features include * Twenty-eight application-oriented sections that focus on lasers, transistors, magnetic memories, superconductors, nuclear magnetic resonance (NMR), and other important technology-driving materials and devices * One hundred solved examples, with an emphasis on numerical results and the connection between the physics and its applications * End-of-chapter problems that ground the student in both fundamental and applied concepts * Numerous figures and tables to clarify the various topics and provide a global view of the problems under discussion * Over two hundred illustrations to highlight problems and text A book for the information age, QuantumMechanics: Fundamentals and Applications to Technology promises to become a standard in departments of electrical engineering, applied physics, and materials science, as well as physics. It is an excellent text for senior undergraduate and graduate students, and a helpful reference for practicing scientists, engineers, and chemists in the semiconductor and electronic industries.
States that the existence of an essential underdetermination in the interpretation of the formalism of quantummechanics, in spite of the widespread belief that logic and empirical considerations alone demand an indeterministic world view in physics, legitimizes the analysis of hermeneutics in science education. (LZ)
This review is of three books, all published by Springer, all on quantum theory at a level above introductory, but very different in content, style and intended audience. That of Gottfried and Yan is of exceptional interest, historical and otherwise. It is a second edition of Gottfried’s well-known book published by Benjamin in 1966. This was written as a text for a graduate quantummechanics course, and has become one of the most used and respected accounts of quantum theory, at a level mathematically respectable but not rigorous. Quantummechanics was already solidly established by 1966, but this second edition gives an indication of progress made and changes in perspective over the last thirty-five years, and also recognises the very substantial increase in knowledge of quantum theory obtained at the undergraduate level. Topics absent from the first edition but included in the second include the Feynman path integral, seen in 1966 as an imaginative but not very useful formulation of quantum theory. Feynman methods were given only a cursory mention by Gottfried. Their practical importance has now been fully recognised, and a substantial account of them is provided in the new book. Other new topics include semiclassical quantummechanics, motion in a magnetic field, the S matrix and inelastic collisions, radiation and scattering of light, identical particle systems and the Dirac equation. A topic that was all but totally neglected in 1966, but which has flourished increasingly since, is that of the foundations of quantum theory. John Bell’s work of the mid-1960s has led to genuine theoretical and experimental achievement, which has facilitated the development of quantum optics and quantum information theory. Gottfried’s 1966 book played a modest part in this development. When Bell became increasingly irritated with the standard theoretical approach to quantum measurement, Viki Weisskopf repeatedly directed him to Gottfried’s book. Gottfried had devoted a
We discuss the question of the dynamical meaning of the second law of thermodynamics in the framework of quantummechanics. Previous discussion of the problem in the framework of classical dynamics has shown that the second law can be given a dynamical meaning in terms of the existence of so-called Lyapounov variables—i.e., dynamical variables varying monotonically in time without becoming contradictory. It has been found that such variables can exist in an extended framework of classical dynamics, provided that the dynamical motion is suitably unstable. In this paper we begin to extend these results to quantummechanics. It is found that no dynamical variable with the characteristic properties of nonequilibrium entropy can be defined in the standard formulation of quantummechanics. However, if the Hamiltonian has certain well-defined spectral properties, such variables can be defined but only as a nonfactorizable superoperator. Necessary nonfactorizability of such entropy operators M has the consequence that they cannot preserve the class of pure states. Physically, this means that the distinguishability between pure states and corresponding mixtures must be lost in the case of a quantal system for which the algebra of observables can be extended to include a new dynamical variable representing nonequilibrium entropy. We discuss how this result leads to a solution of the quantum measurement problem. It is also found that the question of existence of entropy of superoperators M is closely linked to the problem of defining an operator of time in quantummechanics. PMID:16578757
The rampant success of quantum theory is the result of applications of the 'new' quantummechanics of Schrodinger and Heisenberg (1926-7), the Feynman-Schwinger-Tomonaga Quantum Electro-dynamics (1946-51), the electro-weak theory of Salaam, Weinberg, and Glashow (1967-9), and Quantum Chromodynamics (1973-); in fact, this success of 'the' quantum theory has depended on a continuous stream of brilliant and quite disparate mathematical formulations. In this carefully concealed ferment there lie plenty of unresolved difficulties, simply because in churning out fabulously accurate calculational tools there has been no sensible explanation of all that is going on. It is even argued that such an understanding is nothing to do with physics. A long-standing and famous illustration of this is the paradoxical thought-experiment of Einstein, Podolsky and Rosen (1935). Fundamental to all quantum theories, and also their paradoxes, is the location of sub-microscopic objects; or, rather, that the specification of such a location is fraught with mathematical inconsistency. This project encompasses a detailed, critical survey of the tangled history of Position within quantum theories. The first step is to show that, contrary to appearances, canonical quantummechanics has only a vague notion of locality. After analysing a number of previous attempts at a 'relativistic quantummechanics', two lines of thought are considered in detail. The first is the work of Wan and students, which is shown to be no real improvement on the iisu.al 'nonrelativistic' theory. The second is based on an idea of Dirac's - using backwards-in-time light-cones as the hypersurface in space-time. There remain considerable difficulties in the way of producing a consistent scheme here. To keep things nicely stirred up, the author then proposes his own approach - an adaptation of Feynman's QED propagators. This new approach is distinguished from Feynman's since the propagator or Green's function is not obtained
Following previous works by E. Prugovečki [Physica A 91A, 202 (1978) and Stochastic QuantumMechanics and Quantum Space-time (Reidel, Dordrecht, 1986)] on common features of classical and quantummechanics, we develop a unified mathematical framework for classical and quantummechanics (based on L2-spaces over classical phase space), in order to investigate to what extent quantummechanics can be obtained as a simple modification of classical mechanics (on both logical and analytical levels). To obtain this unified framework, we split quantum theory in two parts: (i) general quantum axiomatics (a system is described by a state in a Hilbert space, observables are self-adjoints operators, and so on) and (ii) quantummechanics proper that specifies the Hilbert space as L2(Rn); the Heisenberg rule [pi,qj]=-iℏδij with p=-iℏ∇, the free Hamiltonian H=-ℏ2Δ/2m and so on. We show that general quantum axiomatics (up to a supplementary "axiom of classicity") can be used as a nonstandard mathematical ground to formulate physical ideas and equations of ordinary classical statistical mechanics. So, the question of a "true quantization" with "ℏ" must be seen as an independent physical problem not directly related with quantum formalism. At this stage, we show that this nonstandard formulation of classical mechanics exhibits a new kind of operation that has no classical counterpart: this operation is related to the "quantization process," and we show why quantization physically depends on group theory (the Galilei group). This analytical procedure of quantization replaces the "correspondence principle" (or canonical quantization) and allows us to map classical mechanics into quantummechanics, giving all operators of quantum dynamics and the Schrödinger equation. The great advantage of this point of view is that quantization is based on concrete physical arguments and not derived from some "pure algebraic rule" (we exhibit also some limit of the correspondence
[This paper is part of the Focused Collection on Upper Division Physics Courses.] The time evolution of quantum states is arguably one of the more difficult ideas in quantummechanics. In this article, we report on results from an investigation of student understanding of this topic after lecture instruction. We demonstrate specific problems that students have in applying time dependence to quantum systems and in recognizing the key role of the energy eigenbasis in determining the time dependence of wave functions. Through analysis of student responses to a set of four interrelated tasks, we categorize some of the difficulties that underlie common errors. The conceptual and reasoning difficulties that have been identified are illustrated through student responses to four sets of questions administered at different points in a junior-level course on quantummechanics. Evidence is also given that the problems persist throughout undergraduate instruction and into the graduate level.
The popular conception of black holes reflects the behavior of the massive black holes found by astronomers and described by classical general relativity. These objects swallow up whatever comes near and emit nothing. Physicists who have tried to understand the behavior of black holes from a quantummechanical point of view, however, have arrived at quite a different picture. The difference is analogous to the difference between thermodynamics and statistical mechanics. The thermodynamic description is a good approximation for a macroscopic system, but statistical mechanics describes what one will see if one looks more closely.
The fractional uncertainty relation is a mathematical formulation of Heisenberg's uncertainty principle in the framework of fractional quantummechanics. Two mistaken statements presented in the Comment have been revealed. The origin of each mistaken statement has been clarified and corrected statements have been made. A map between standard quantummechanics and fractional quantummechanics has been presented to emphasize the features of fractional quantummechanics and to avoid misinterpretations of the fractional uncertainty relation. It has been shown that the fractional probability current equation is correct in the area of its applicability. Further studies have to be done to find meaningful quantum physics problems with involvement of the fractional probability current density vector and the extra term emerging in the framework of fractional quantummechanics.
Zollman, Dean A.; Rebello, N. Sanjay; Hogg, Kirsten
2002-01-01
Explains a hands-on approach to teaching quantummechanics that challenges the belief shared by many physics instructors that quantummechanics is a very abstract subject that cannot be understood until students have learned much of the classical physics. (Contains 23 references.) (Author/YDS)
The transactional interpretation of quantummechanics (TI) is summarized and various points concerning the TI and its relation to the Copenhagen interpretation (CI) are considered. Questions concerning mapping the TI onto the CI, of advanced waves as solutions to proper wave equations, of collapse and the QM formalism, and of the relation of quantummechanical interpretations to experimental tests and results are discussed.
We summarize the transactional interpretation (TI) of quantummechanics (QM) and consider various points concerning the TI and its relation to the Copenhagen interpretation (CI). Questions concerning mapping the TI onto the CI, of advanced waves as solutions to proper wave equations, of collapse and the QM formalism, and of the relation of quantummechanical interpretations to experimental tests and results are discussed.
A long-standing debate over the interpretation of quantummechanics has centered on the meaning of Schroedinger's wave function {psi} for an electron. Broadly speaking, there are two major opposing schools. On the one side, the Copenhagen school(led by Bohr, Heisenberg and Pauli) holds that {psi} provides a complete description of a single electron state; hence the probability interpretation of {psi}{psi}* expresses an irreducible uncertainty in electron behavior that is intrinsic in nature. On the other side, the realist school(led by Einstein, de Broglie, Bohm and Jaynes) holds that {psi} represents a statistical ensemble of possible electron states; hence it ismore » an incomplete description of a single electron state. I contend that the debaters have overlooked crucial facts about the electron revealed by Dirac theory. In particular, analysis of electron zitterbewegung(first noticed by Schroedinger) opens a window to particle substructure in quantummechanics that explains the physical significance of the complex phase factor in {psi}. This led to a testable model for particle substructure with surprising support by recent experimental evidence. If the explanation is upheld by further research, it will resolve the debate in favor of the realist school. I give details. The perils of research on the foundations of quantummechanics have been foreseen by Lewis Carroll in The Hunting of the Snark{exclamation_point}.« less
The author has previously pointed out some similarities between selforganizing neural networks and quantummechanics. These types of neural networks were originally conceived of as away of emulating the cognitive capabilities of the human brain. Recently extensions of these networks, collectively referred to as deep learning networks, have strengthened the connection between self-organizing neural networks and human cognitive capabilities. In this note we consider whether hardware quantum devices might be useful for emulating neural networks with human-like cognitive capabilities, or alternatively whether implementations of deep learning neural networks using conventional computers might lead to better algorithms for solving the many body Schrodinger equation.
Pedersen, Mads Kock; Skyum, Birk; Heck, Robert; Müller, Romain; Bason, Mark; Lieberoth, Andreas; Sherson, Jacob F.
2016-06-01
A virtual learning environment can engage university students in the learning process in ways that the traditional lectures and lab formats cannot. We present our virtual learning environment StudentResearcher, which incorporates simulations, multiple-choice quizzes, video lectures, and gamification into a learning path for quantummechanics at the advanced university level. StudentResearcher is built upon the experiences gathered from workshops with the citizen science game Quantum Moves at the high-school and university level, where the games were used extensively to illustrate the basic concepts of quantummechanics. The first test of this new virtual learning environment was a 2014 course in advanced quantummechanics at Aarhus University with 47 enrolled students. We found increased learning for the students who were more active on the platform independent of their previous performances.
Zhang, Xu; Xiang, Hongping; Zhang, Mingliang; Lu, Gang
2017-09-01
Plasmonic resonance of metallic nanoparticles results from coherent motion of its conduction electrons, driven by incident light. For the nanoparticles less than 10 nm in diameter, localized surface plasmonic resonances become sensitive to the quantum nature of the conduction electrons. Unfortunately, quantummechanical simulations based on time-dependent Kohn-Sham density functional theory are computationally too expensive to tackle metal particles larger than 2 nm. Herein, we introduce the recently developed time-dependent orbital-free density functional theory (TD-OFDFT) approach which enables large-scale quantummechanical simulations of plasmonic responses of metallic nanostructures. Using TD-OFDFT, we have performed quantummechanical simulations to understand size-dependent plasmonic response of Na nanoparticles and plasmonic responses in Na nanoparticle dimers and trimers. An outlook of future development of the TD-OFDFT method is also presented.
This dissertation describes research on student understanding of quantummechanics across multiple levels of instruction. The primary focus has been to identify patterns in student reasoning related to key concepts in quantummechanics. The specific topics include quantum measurements, time dependence, vector spaces, and angular momentum. The research has spanned a variety of different quantum courses intended for introductory physics students, upper-division physics majors, and graduate students in physics. The results of this research have been used to develop a set of curriculum, Tutorials in Physics: QuantumMechanics, for addressing the most persistent student difficulties. We document both the development of this curriculum and how it has impacted and improved student understanding of quantummechanics.
We introduce a new and conceptually simple interpretation of quantummechanics based on reduced density matrices of sub-systems from which the standard Copenhagen interpretation emerges as an effective description of macroscopically large systems. This interpretation describes a world in which definite measurement results are obtained with probabilities that reproduce the Born rule. Wave function collapse is seen to be a useful but fundamentally unnecessary piece of prudent book keeping which is only valid for macro-systems. The new interpretation lies in a class of modal interpretations in that it applies to quantum systems that interact with a much larger environment. However, we show that it does not suffer from the problems that have plagued similar modal interpretations like macroscopic superpositions and rapid flipping between macroscopically distinct states. We describe how the interpretation fits neatly together with fully quantum formulations of statistical mechanics and that a measurement process can be viewed as a process of ergodicity breaking analogous to a phase transition. The key feature of the new interpretation is that joint probabilities for the ergodic subsets of states of disjoint macro-systems only arise as emergent quantities. Finally we give an account of the EPR-Bohm thought experiment and show that the interpretation implies the violation of the Bell inequality characteristic of quantummechanics but in a way that is rather novel. The final conclusion is that the Copenhagen interpretation gives a completely satisfactory phenomenology of macro-systems interacting with micro-systems.
Laser cooling is a fundamental technique used in primary atomic frequency standards, quantum computers, quantum condensed matter physics and tests of fundamental physics, among other areas. It has been known since the early 1990s that laser cooling can, in principle, be improved by using squeezed light as an electromagnetic reservoir; while quantum feedback control using a squeezed light probe is also predicted to allow improved cooling. Here we show the implementation of quantum feedback control of a micro-mechanical oscillator using squeezed probe light. This allows quantum-enhanced feedback cooling with a measurement rate greater than it is possible with classical light, and a consequent reduction in the final oscillator temperature. Our results have significance for future applications in areas ranging from quantum information networks, to quantum-enhanced force and displacement measurements and fundamental tests of macroscopic quantummechanics.
Why is quantummechanics considered a hard and inaccessible subject? Part of the difficulty is due to the nature of the subject itself. However, no small part of the difficulty is its pedagogy, which often relies on out-of-date historical motivation and experimental evidence that is disconnected from day-to-day experiences. In this first talk, we explore ways in which video games are well-suited to teaching quantummechanics, in particular with regards to building intuition, as well as some of their limitations. We then illustrate these considerations through qCraft, an extension for Minecraft that incorporates aspects of quantummechanics into the game.
Bob hides a ball in one of four drawers. Alice is to locate it. Classically she has to open up to three drawers, quantally just one. The fundamental reason for this quantum speedup is not known. The usual representation of the quantum algorithm is limited to the process of solving the problem. We extend it to the process of setting the problem. The number of the drawer with the ball becomes a unitary transformation of the random outcome of the preparation measurement. This extended, time-symmetric, representation brings in relational quantummechanics. It is with respect to Bob and any external observer and cannot be with respect to Alice. It would tell her the number of the drawer with the ball before she opens any drawer. To Alice, the projection of the quantum state due to the preparation measurement should be retarded at the end of her search; in the input state of the search, the drawer number is determined to Bob and undetermined to Alice. We show that, mathematically, one can ascribe any part of the selection of the random outcome of the preparation measurement to the final Alice's measurement. Ascribing half of it explains the speedup of the present algorithm. This leaves the input state to Bob unaltered and projects that to Alice on a state of lower entropy where she knows half of the number of the drawer with the ball in advance. The quantum algorithm turns out to be a sum over histories in each of which Alice knows in advance that the ball is in a pair of drawers and locates it by opening one of the two. In the sample of quantum algorithms examined, the part of the random outcome of the initial measurement selected by the final measurement is one half or slightly above it. Conversely, given an oracle problem, the assumption it is one half always corresponds to an existing quantum algorithm and gives the order of magnitude of the number of oracle queries required by the optimal one.
Kohnle, Antje; Benfield, Cory; Hahner, Georg; Paetkau, Mark
2017-01-01
The QuVis QuantumMechanics Visualization Project provides freely available research-based interactive simulations with accompanying activities for the teaching and learning of quantummechanics across a wide range of topics and levels. This article gives an overview of some of the simulations and describes their use in an introductory physical…
Time dynamics of isolated many-body quantum systems has long been an elusive subject, perhaps most urgently needed in the foundations of quantum statistical mechanics. In generic systems, one expects the nonequilibrium dynamics to lead to thermalization: a relaxation to states where the values of macroscopic quantities are stationary, universal with respect to widely differing initial conditions, and predictable through the time-tested recipe of statistical mechanics. The relaxation mechanism is not obvious, however; dynamical chaos cannot play the key role as it does in classical systems since quantum evolution is linear. Here we demonstrateootnotetextM. Rigol, V. Dunjko, and M. Olshanii, to appear in Nature (2008), using the results of an ab initio numerical experiment with 5 hard-core bosons moving in a 5x5 lattice, that in quantum systems thermalization happens not in course of time evolution but instead at the level of individual eigenstates, as first proposed by DeutschootnotetextJ. M. Deutsch, Phys.Rev. A 43, 2046 (1991) and SrednickiootnotetextM. Srednicki, Phys. Rev. E 50, 888 (1994).
Eagle, Forrest W.; Seaney, Kyser D.; Grubb, Michael P.
2017-01-01
Quantummechanics is a notoriously difficult subject to learn, due to a lack of real-world analogies that might help provide an intuitive grasp of the underlying ideas. Discrete energy levels and absorption and emission wavelengths in atoms are sometimes described as uniquely quantum phenomena, but are actually general to spatially confined waves…
Quantummechanics has provided philosophers of science with many counterintuitive insights and interpretive puzzles, but little has been written about the role that time plays in the theory. One reason for this is the celebrated argument of Wolfgang Pauli against the inclusion of time as an observable of the theory, which has been seen as a demonstration that time may only enter the theory as a classical parameter. Against this orthodoxy I argue that there are good reasons to expect certain kinds of `time observables' to find a representation within quantum theory, including clock operators (which provide the means to measure the passage of time) and event time operators, which provide predictions for the time at which a particular event occurs, such as the appearance of a dot on a luminescent screen. I contend that these time operators deserve full status as observables of the theory, and on re ection provide a uniquely compelling reason to expand the set of observables allowed by the standard formalism of quantummechanics. In addition, I provide a novel association of event time operators with conditional probabilities, and propose a temporally extended form of quantum theory to better accommodate the time of an event as an observable quantity. This leads to a proposal to interpret quantum theory within an event ontology, inspired by Bertrand Russell's Analysis of Matter. On this basis I mount a defense of Russell's relational theory of time against a recent attack.
It is widely held that quantummechanics is the first scientific theory to present scientifically internal, fundamental difficulties for a realistic interpretation (in the philosophical sense). The standard (Copenhagen) interpretation of the quantum theory is often described as the inevitable instrumentalistic response. It is the purpose of the present article to argue that quantum theory does not present fundamental new problems to a realistic interpretation. The formalism of quantum theory has the same states—it will be argued—as the formalisms of older physical theories and is capable of the same kinds of philosophical interpretation. This result is reached via an analysis of what it means to give a realistic interpretation to a theory. The main point of difference between quantummechanics and other theories—as far as the possibilities of interpretation are concerned—is the special treatment given to measurement by the “projection postulate.” But it is possible to do without this postulate. Moreover, rejection of the projection postulate does not, in spite of what is often maintained in the literature, automatically lead to the many-worlds interpretation of quantummechanics. A realistic interpretation is possible in which only the reality of one (our) world is recognized. It is argued that the Copenhagen interpretation as expounded by Bohr is not in conflict with the here proposed realistic interpretation of quantum theory.
Describes a presentation of basic quantummechanics for nonscience majors that relies on a computer-generated graphic display to circumvent the usual mathematical difficulties. It allows a detailed treatment of free-particle motion in a wave picture. (MLH)
Yuan, Gangcheng; Gómez, Daniel E; Kirkwood, Nicholas; Boldt, Klaus; Mulvaney, Paul
2018-04-24
Many potential applications of quantum dots (QDs) can only be realized once the luminescence from single nanocrystals (NCs) is understood. These applications include the development of quantum logic devices, single-photon sources, long-life LEDs, and single-molecule biolabels. At the single-nanocrystal level, random fluctuations in the QD photoluminescence occur, a phenomenon termed blinking. There are two competing models to explain this blinking: Auger recombination and surface trap induced recombination. Here we use lifetime scaling on core-shell chalcogenide NCs to demonstrate that both types of blinking occur in the same QDs. We prove that Auger-blinking can yield single-exponential on/off times in contrast to earlier work. The surface passivation strategy determines which blinking mechanism dominates. This study summarizes earlier studies on blinking mechanisms and provides some clues that stable single QDs can be engineered for optoelectronic applications.
Y. Aharonov and A. Shimony both conjectured that two axioms - relativistic causality (``no superluminal signalling'') and nonlocality - so nearly contradict each other that only quantummechanics reconciles them. Can we indeed derive quantummechanics, at least in part, from these two axioms? No: ``PR-box'' correlations show that quantum correlations are not the most nonlocal correlations consistent with relativistic causality. Here we replace ``nonlocality'' with ``retrocausality'' and supplement the axioms of relativistic causality and retrocausality with a natural and minimal third axiom: the existence of a classical limit, in which macroscopic observables commute. That is, just as quantummechanics has a classical limit, so must any generalization of quantummechanics. In this limit, PR-box correlations violaterelativistic causality. Generalized to all stronger-than-quantum bipartite correlations, this result is a derivation of Tsirelson's bound (a theorem of quantummechanics) from the three axioms of relativistic causality, retrocausality and the existence of a classical limit. Although the derivation does not assume quantummechanics, it points to the Hilbert space structure that underlies quantum correlations. I thank the John Templeton Foundation (Project ID 43297) and the Israel Science Foundation (Grant No. 1190/13) for support.
Multiscale modeling has become a popular tool for research applying to different areas including materials science, microelectronics, biology, chemistry, etc. In this tutorial review, we describe a newly developed multiscale computational method, incorporating quantummechanics into electronic device modeling with the electromagnetic environment included through classical electrodynamics. In the quantummechanics/electromagnetics (QM/EM) method, the regions of the system where active electron scattering processes take place are treated quantummechanically, while the surroundings are described by Maxwell's equations and a semiclassical drift-diffusion model. The QM model and the EM model are solved, respectively, in different regions of the system in a self-consistent manner. Potential distributions and current densities at the interface between QM and EM regions are employed as the boundary conditions for the quantummechanical and electromagnetic simulations, respectively. The method is illustrated in the simulation of several realistic systems. In the case of junctionless field-effect transistors, transfer characteristics are obtained and a good agreement between experiments and simulations is achieved. Optical properties of a tandem photovoltaic cell are studied and the simulations demonstrate that multiple QM regions are coupled through the classical EM model. Finally, the study of a carbon nanotube-based molecular device shows the accuracy and efficiency of the QM/EM method.
In this Perspective, several developments in the field of quantummechanics/molecular mechanics (QM/MM) approaches are reviewed. Emphasis is placed on the use of correlated wavefunction theory and new state of the art methods for the treatment of large quantum systems. Until recently, computational chemistry approaches to large/complex chemical problems have seldom been considered as tools for quantitative predictions. However, due to the tremendous development of computational resources and new quantum chemical methods, it is nowadays possible to describe the electronic structure of biomolecules at levels of theory which a decade ago were only possible for system sizes of up to 20 atoms. These advances are here outlined in the context of QM/MM. The article concludes with a short outlook on upcoming developments and possible bottlenecks for future applications.
Quantummechanics holds a fascination for many students, but its mathematical complexity and counterintuitive results can present major barriers. The QuVis QuantumMechanics Visualization Project (www.st-andrews.ac.uk/physics/quvis) aims to overcome these issues through the development and evaluation of interactive simulations with accompanying activities for the learning and teaching of quantummechanics. Over 90 simulations are now available on the QuVis website. One collection of simulations is embedded in the Institute of Physics Quantum Physics website (quantumphysics.iop.org), which consists of freely available resources for an introductory course in quantummechanics starting from two-level systems. Simulations support model-building by reducing complexity, focusing on fundamental ideas and making the invisible visible. They promote engaged exploration, sense-making and linking of multiple representations, and include high levels of interactivity and direct feedback. Simulations are research-based and evaluation with students informs all stages of the development process. Simulations are iteratively refined using student feedback in individual observation sessions and in-class trials. Evaluation has shown that the simulations can help students learn quantummechanics concepts at both the introductory and advanced undergraduate level and that students perceive simulations to be beneficial to their learning. Recent activity includes the launch of a new collection of HTML5 simulations that run on both desktop and tablet-based devices and the introduction of a goal and reward structure in simulations through the inclusion of challenges. This presentation will give an overview of the QuVis resources, highlight recent work and outline future plans. QuVis is supported by the UK Institute of Physics, the UK Higher Education Academy and the University of St Andrews.
Styer, Daniel F.; Balkin, Miranda S.; Becker, Kathryn M.; Burns, Matthew R.; Dudley, Christopher E.; Forth, Scott T.; Gaumer, Jeremy S.; Kramer, Mark A.; Oertel, David C.; Park, Leonard H.; Rinkoski, Marie T.; Smith, Clait T.; Wotherspoon, Timothy D.
2002-03-01
Nine formulations of nonrelativistic quantummechanics are reviewed. These are the wavefunction, matrix, path integral, phase space, density matrix, second quantization, variational, pilot wave, and Hamilton-Jacobi formulations. Also mentioned are the many-worlds and transactional interpretations. The various formulations differ dramatically in mathematical and conceptual overview, yet each one makes identical predictions for all experimental results.
The Horizon QuantumMechanics is an approach that allows one to analyse the gravitational radius of spherically symmetric systems and compute the probability that a given quantum state is a black hole. We first review the (global) formalism and show how it reproduces a gravitationally inspired GUP relation. This results leads to unacceptably large fluctuations in the horizon size of astrophysical black holes if one insists in describing them as (smeared) central singularities. On the other hand, if they are extended systems, like in the corpuscular models, no such issue arises and one can in fact extend the formalism to include asymptotic mass and angular momentum with the harmonic model of rotating corpuscular black holes. The Horizon QuantumMechanics then shows that, in simple configurations, the appearance of the inner horizon is suppressed and extremal (macroscopic) geometries seem disfavoured.
These proceedings comprise the invited lectures of the second international symposium on Emergent QuantumMechanics (EmQM13), which was held at the premises of the Austrian Academy of Sciences in Vienna, Austria, 3-6 October 2013. The symposium was held at the ''Theatersaal'' of the Academy of Sciences, and was devoted to the open exploration of emergent quantummechanics, a possible ''deeper level theory'' that interconnects three fields of knowledge: emergence, the quantum, and information. Could there appear a revised image of physical reality from recognizing new links between emergence, the quantum, and information? Could a novel synthesis pave the way towards a 21st century, ''superclassical'' physics? The symposium provided a forum for discussing (i) important obstacles which need to be overcome as well as (ii) promising developments and research opportunities on the way towards emergent quantummechanics. Contributions were invited that presented current advances in both standard as well as unconventional approaches to quantummechanics. The EmQM13 symposium was co-organized by Gerhard Grössing (Austrian Institute for Nonlinear Studies (AINS), Vienna), and by Jan Walleczek (Fetzer Franklin Fund, USA, and Phenoscience Laboratories, Berlin). After a very successful first conference on the same topic in 2011, the new partnership between AINS and the Fetzer Franklin Fund in producing the EmQM13 symposium was able to further expand interest in the promise of emergent quantummechanics. The symposium consisted of two parts, an opening evening addressing the general public, and the scientific program of the conference proper. The opening evening took place at the Great Ceremonial Hall (Grosser Festsaal) of the Austrian Academy of Sciences, and it presented talks and a panel discussion on ''The Future of QuantumMechanics'' with three distinguished speakers: Stephen Adler (Princeton), Gerard 't Hooft (Utrecht) and Masanao Ozawa (Nagoya). The articles contained in
We give a review of the basic themes of my recent book: Adler S L 2004 Quantum Theory as an Emergent Phenomenon (Cambridge: Cambridge University Press). We first give motivations for considering the possibility that quantummechanics is not exact, but is instead an accurate asymptotic approximation to a deeper level theory. For this deeper level, we propose a non-commutative generalization of classical mechanics, that we call "trace dynamics", and we give a brief survey of how it works, considering for simplicity only the bosonic case. We then discuss the statistical mechanics of trace dynamics and give our argument that with suitable approximations, the Ward identities for trace dynamics imply that ensemble averages in the canonical ensemble correspond to Wightman functions in quantum field theory. Thus, quantum theory emerges as the statistical thermodynamics of trace dynamics. Finally, we argue that Brownian motion corrections to this thermodynamics lead to stochastic corrections to the Schrödinger equation, of the type that have been much studied in the "continuous spontaneous localization" model of objective state vector reduction. In appendices to the talk, we give details of the existence of a conserved operator in trace dynamics that encodes the structure of the canonical algebra, of the derivation of the Ward identities, and of the proof that the stochastically-modified Schrödinger equation leads to state vector reduction with Born rule probabilities.
Research-based tools to educate college students in physics courses from introductory level to graduate level are essential for helping students with a diverse set of goals and backgrounds learn physics. This thesis explores issues related to student common difficulties with some topics in undergraduate quantummechanics and thermodynamics courses. Student difficulties in learning quantummechanics and thermodynamics are investigated by administering written tests and surveys to many classes and conducting individual interviews with a subset of students outside the class to unpack the cognitive mechanisms of the difficulties. The quantummechanics research also focuses on using the research on student difficulties for the development and evaluation of a Quantum Interactive Learning Tutorial (QuILT) to help students learn about the time-dependence of expectation values using the context of Larmor precession of spin and evaluating the role of asking students to self-diagnose their mistakes on midterm examination on their performance on subsequent problem solving. The QuILT on Larmor precession of spin has both paper-pencil activities and a simulation component to help students learn these foundational issues in quantummechanics. Preliminary evaluations suggest that the QuILT, which strives to help students build a robust knowledge structure of time-dependence of expectation values in quantummechanics using a guided approach, is successful in helping students learn these topics in the junior-senior level quantummechanics courses. The technique to help upper-level students in quantummechanics courses effectively engage in the process of learning from their mistakes is also found to be effective. In particular, research shows that the self-diagnosis activity in upper-level quantummechanics significantly helps students who are struggling and this activity can reduce the gap between the high and low achieving students on subsequent problem solving. Finally, a survey
Assuming a background in basic classical physics, multivariable calculus, and differential equations, A Concise Introduction to QuantumMechanics provides a self-contained presentation of the mathematics and physics of quantummechanics. The relevant aspects of classical mechanics and electrodynamics are reviewed, and the basic concepts of wave-particle duality are developed as a logical outgrowth of experiments involving blackbody radiation, the photoelectric effect, and electron diffraction. The Copenhagen interpretation of the wave function and its relation to the particle probability density is presented in conjunction with Fourier analysis and its generalization to function spaces. These concepts are combined to analyze the system consisting of a particle confined to a box, developing the probabilistic interpretation of observations and their associated expectation values. The Schrödinger equation is then derived by using these results and demanding both Galilean invariance of the probability density and Newtonian energy-momentum relations. The general properties of the Schrödinger equation and its solutions are analyzed, and the theory of observables is developed along with the associated Heisenberg uncertainty principle. Basic applications of wave mechanics are made to free wave packet spreading, barrier penetration, the simple harmonic oscillator, the Hydrogen atom, and an electric charge in a uniform magnetic field. In addition, Dirac notation, elements of Hilbert space theory, operator techniques, and matrix algebra are presented and used to analyze coherent states, the linear potential, two state oscillations, and electron diffraction. Applications are made to photon and electron spin and the addition of angular momentum, and direct product multiparticle states are used to formulate both the Pauli exclusion principle and quantum decoherence. The book concludes with an introduction to the rotation group and the general properties of angular momentum.
Non-Gaussian quantum states are key resources for quantum optics with continuous-variable oscillators. The non-Gaussian states can be deterministically prepared by a continuous evolution of the mechanical oscillator isolated in a nonlinear potential. We propose feasible and deterministic transfer of non-Gaussian quantum states of mechanical oscillators to a traveling light beam, using purely all-optical methods. The method relies on only basic feasible and high-quality elements of quantum optics: squeezed states of light, linear optics, homodyne detection, and electro-optical feedforward control of light. By this method, a wide range of novel non-Gaussian states of light can be produced in the future from the mechanical states of levitating particles in optical tweezers, including states necessary for the implementation of an important cubic phase gate.
Han, Jaebeom; Mazack, Michael J M; Zhang, Peng; Truhlar, Donald G; Gao, Jiali
2013-08-07
A quantummechanical force field (QMFF) for water is described. Unlike traditional approaches that use quantummechanical results and experimental data to parameterize empirical potential energy functions, the present QMFF uses a quantummechanical framework to represent intramolecular and intermolecular interactions in an entire condensed-phase system. In particular, the internal energy terms used in molecular mechanics are replaced by a quantummechanical formalism that naturally includes electronic polarization due to intermolecular interactions and its effects on the force constants of the intramolecular force field. As a quantummechanical force field, both intermolecular interactions and the Hamiltonian describing the individual molecular fragments can be parameterized to strive for accuracy and computational efficiency. In this work, we introduce a polarizable molecular orbital model Hamiltonian for water and for oxygen- and hydrogen-containing compounds, whereas the electrostatic potential responsible for intermolecular interactions in the liquid and in solution is modeled by a three-point charge representation that realistically reproduces the total molecular dipole moment and the local hybridization contributions. The present QMFF for water, which is called the XP3P (explicit polarization with three-point-charge potential) model, is suitable for modeling both gas-phase clusters and liquid water. The paper demonstrates the performance of the XP3P model for water and proton clusters and the properties of the pure liquid from about 900 × 10(6) self-consistent-field calculations on a periodic system consisting of 267 water molecules. The unusual dipole derivative behavior of water, which is incorrectly modeled in molecular mechanics, is naturally reproduced as a result of an electronic structural treatment of chemical bonding by XP3P. We anticipate that the XP3P model will be useful for studying proton transport in solution and solid phases as well as across
Bender, Carl M; DeKieviet, Maarten; Klevansky, S P
2013-04-28
PT-symmetric quantummechanics (PTQM) has become a hot area of research and investigation. Since its beginnings in 1998, there have been over 1000 published papers and more than 15 international conferences entirely devoted to this research topic. Originally, PTQM was studied at a highly mathematical level and the techniques of complex variables, asymptotics, differential equations and perturbation theory were used to understand the subtleties associated with the analytic continuation of eigenvalue problems. However, as experiments on PT-symmetric physical systems have been performed, a simple and beautiful physical picture has emerged, and a PT-symmetric system can be understood as one that has a balanced loss and gain. Furthermore, the PT phase transition can now be understood intuitively without resorting to sophisticated mathematics. Research on PTQM is following two different paths: at a fundamental level, physicists are attempting to understand the underlying mathematical structure of these theories with the long-range objective of applying the techniques of PTQM to understanding some of the outstanding problems in physics today, such as the nature of the Higgs particle, the properties of dark matter, the matter-antimatter asymmetry in the universe, neutrino oscillations and the cosmological constant; at an applied level, new kinds of PT-synthetic materials are being developed, and the PT phase transition is being observed in many physical contexts, such as lasers, optical wave guides, microwave cavities, superconducting wires and electronic circuits. The purpose of this Theme Issue is to acquaint the reader with the latest developments in PTQM. The articles in this volume are written in the style of mini-reviews and address diverse areas of the emerging and exciting new area of PT-symmetric quantummechanics.
Sinitskiy, Anton V.; Voth, Gregory A., E-mail: gavoth@uchicago.edu
2015-09-07
Computational modeling of the condensed phase based on classical statistical mechanics has been rapidly developing over the last few decades and has yielded important information on various systems containing up to millions of atoms. However, if a system of interest contains important quantum effects, well-developed classical techniques cannot be used. One way of treating finite temperature quantum systems at equilibrium has been based on Feynman’s imaginary time path integral approach and the ensuing quantum-classical isomorphism. This isomorphism is exact only in the limit of infinitely many classical quasiparticles representing each physical quantum particle. In this work, we present a reductionistmore » perspective on this problem based on the emerging methodology of coarse-graining. This perspective allows for the representations of one quantum particle with only two classical-like quasiparticles and their conjugate momenta. One of these coupled quasiparticles is the centroid particle of the quantum path integral quasiparticle distribution. Only this quasiparticle feels the potential energy function. The other quasiparticle directly provides the observable averages of quantummechanical operators. The theory offers a simplified perspective on quantum statistical mechanics, revealing its most reductionist connection to classical statistical physics. By doing so, it can facilitate a simpler representation of certain quantum effects in complex molecular environments.« less
Computational modeling of the condensed phase based on classical statistical mechanics has been rapidly developing over the last few decades and has yielded important information on various systems containing up to millions of atoms. However, if a system of interest contains important quantum effects, well-developed classical techniques cannot be used. One way of treating finite temperature quantum systems at equilibrium has been based on Feynman's imaginary time path integral approach and the ensuing quantum-classical isomorphism. This isomorphism is exact only in the limit of infinitely many classical quasiparticles representing each physical quantum particle. In this work, we present a reductionist perspective on this problem based on the emerging methodology of coarse-graining. This perspective allows for the representations of one quantum particle with only two classical-like quasiparticles and their conjugate momenta. One of these coupled quasiparticles is the centroid particle of the quantum path integral quasiparticle distribution. Only this quasiparticle feels the potential energy function. The other quasiparticle directly provides the observable averages of quantummechanical operators. The theory offers a simplified perspective on quantum statistical mechanics, revealing its most reductionist connection to classical statistical physics. By doing so, it can facilitate a simpler representation of certain quantum effects in complex molecular environments.
The Lax-Phillips scattering theory is an appealing abstract framework for the analysis of scattering resonances. Quantummechanical adaptations of the theory have been proposed. However, since these quantum adaptations essentially retain the original structure of the theory, assuming the existence of incoming and outgoing subspaces for the evolution and requiring the spectrum of the generator of evolution to be unbounded from below, their range of applications is rather limited. In this paper, it is shown that if we replace the assumption regarding the existence of incoming and outgoing subspaces by the assumption of the existence of Lyapunov operators for themore » quantum evolution (the existence of which has been proved for certain classes of quantummechanical scattering problems), then it is possible to construct a structure analogous to the Lax-Phillips structure for scattering problems for which the spectrum of the generator of evolution is bounded from below.« less
ödinger's equation for non-conservative systems; 46. Pertubation theory; 47. Orthogonality, normalization and Hermitian conjugacy; 48. General matrix elements; Part IV. The Principle of Correspondence: 49. Contact transformations in classical mechanics; 50. Point transformations; 51. Contact transformations in quantummechanics; 52. Constants of motion and angular co-ordinates; 53. Periodic orbits; 54. De Broglie and Schrödinger function; correspondence to classical mechanics; 55. Packets of probability; 56. Correspondence to hydrodynamics; 57. Motion and scattering of wave packets; 58. Formal correspondence between classical and quantummechanics; Part V. Mathematical Appendix: Principle of Invariance: 59. The general theorem of transformation; 60. Operator calculus; 61. Exchange relations; three criteria for conjugacy; 62. First method of canonical transformation; 63. Second method of canonical transformation; 64. Proof of the transformation theorem; 65. Invariance of the matrix elements against unitary transformations; 66. Matrix mechanics; Index of literature; Index of names and subjects.
Compared with introductory physics, relatively little is known about the development of expertise in advanced physics courses, especially in the case of quantummechanics. Here, we describe a framework for understanding the patterns of student reasoning difficulties and how students develop expertise in quantummechanics. The framework posits that…
Motivated by recent work in density matrix embedding theory, we define exact link orbitals that capture all quantummechanical (QM) effects across arbitrary quantummechanics/molecular mechanics (QM/MM) boundaries. Exact link orbitals are rigorously defined from the full QM solution, and their number is equal to the number of orbitals in the primary QM region. Truncating the exact set yields a smaller set of link orbitals optimal with respect to reproducing the primary region density matrix. We use the optimal link orbitals to obtain insight into the limits of QM/MM boundary treatments. We further analyze the popular general hybrid orbital (GHO) QM/MM boundary across a test suite of molecules. We find that GHOs are often good proxies for the most important optimal link orbital, although there is little detailed correlation between the detailed GHO composition and optimal link orbital valence weights. The optimal theory shows that anions and cations cannot be described by a single link orbital. However, expanding to include the second most important optimal link orbital in the boundary recovers an accurate description. The second optimal link orbital takes the chemically intuitive form of a donor or acceptor orbital for charge redistribution, suggesting that optimal link orbitals can be used as interpretative tools for electron transfer. We further find that two optimal link orbitals are also sufficient for boundaries that cut across double bonds. Finally, we suggest how to construct "approximately" optimal link orbitals for practical QM/MM calculations.
The long-standing conceptual controversies concerning the interpretation of nonrelativistic quantummechanics are argued, on one hand, to be due to its incompleteness, as affirmed by Einstein. But on the other hand, it appears to be possible to complete it at least partially, as Bohr might have appreciated it, in the framework of its standard mathematical formalism with observables as appropriately defined self-adjoint operators. This completion of quantummechanics is based on the requirement on laboratory physics to be effectively confined to a bounded space region and on the application of the von Neumann deficiency theorem to properly define a set of self-adjoint extensions of standard observables, e.g. the momenta and the Hamiltonian, in terms of certain isometries on the region boundary. This is formalized mathematically in the setting of a boundary ontology for the so-called Qbox in which the wave function acquires a supplementary dependence on a set of Additional Boundary Variables (ABV). It is argued that a certain geometric subset of the ABV parametrizing Quasi-Periodic Translational Isometries (QPTI) has a particular physical importance by allowing for the definition of an ontic wave function, which has the property of epitomizing the spatial wave function “collapse.” Concomitantly the standard wave function in an unbounded geometry is interpreted as an epistemic wave function, which together with the ontic QPTI wave function gives rise to the notion of two-wave duality, replacing the standard concept of wave-particle duality. More generally, this approach to quantum physics in a bounded geometry provides a novel analytical basis for a better understanding of several conceptual notions of quantummechanics, including reality, nonlocality, entanglement and Heisenberg’s uncertainty relation. The scope of this analysis may be seen as a foundational update of the multiple versions 1.x of the Copenhagen interpretation of quantummechanics, which is
Like rocket science or brain surgery, quantummechanics is pigeonholed as a daunting and inaccessible topic, which is best left to an elite or peculiar few. This classification was not earned without some degree of merit. Depending on perspective; quantummechanics is a discipline or philosophy, a convention or conundrum, an answer or question. Authors have run the gamut from hand waving to heavy handed in the hope to dispel the common beliefs about quantummechanics, but perhaps they continue to promulgate the stigma. The focus of this particular effort is to give the reader an introduction, if not at least an appreciation, of the role that linear algebra techniques play in the practical application of quantummechanical methods. It interlaces aspects of the classical and quantum picture, including a number of both worked and parallel applications. Students with no prior experience in quantummechanics, motivated graduate students, or researchers in other areas attempting to gain some introduction to quantum theory will find particular interest in this book. Part of Series on wave phenomena in the physical sciences
A brief introduction to discrete quantummechanics is given together with the main results on various exactly solvable systems. Namely, the intertwining relations, shape invariance, Heisenberg operator solutions, annihilation/creation operators and dynamical symmetry algebras, including the q-oscillator algebra and the Askey-Wilson algebra. A simple recipe to construct exactly and quasi-exactly solvable (QES) Hamiltonians in one-dimensional 'discrete' quantummechanics is presented. It reproduces all the known Hamiltonians whose eigenfunctions consist of the Askey scheme of hypergeometric orthogonal polynomials of a continuous or a discrete variable. Several new exactly and QES Hamiltonians are constructed. The sinusoidal coordinate plays an essential role.
In this study, for the first time, the energies of two-electron Hulthen quantum dots (TEHQdots) embedded in Debye and quantum plasmas modeled by the more general exponential cosine screened Coulomb (MGECSC) potential under the combined influence of electric and magnetic fields are investigated by numerically solving the Schrödinger equation using the asymptotic iteration method. To do this, the four different forms of the MGECSC potential, which set through the different cases of the potential parameters, are taken into consideration. We propose that plasma environments form considerable quantummechanical effects for quantum dots and other atomic systems and that plasmas are important experimental arguments. In this study, by considering the quantum dot parameters, the external field parameters, and the plasma screening parameters, a control mechanism of the confinement on energies of TEHQdots and the frequency of the radiation emitted by TEHQdots as a result of any excitation is discussed. In this mechanism, the behaviors, similarities, the functionalities of the control parameters, and the influences of plasmas on these quantities are explored.
We show that the quantum Jarzynski equality generalizes to PT -symmetric quantummechanics with unbroken PT -symmetry. In the regime of broken PT -symmetry the Jarzynski equality does not hold as also the CPT -norm is not preserved during the dynamics. These findings are illustrated for an experimentally relevant system – two coupled optical waveguides. It turns out that for these systems the phase transition between the regimes of unbroken and broken PT -symmetry is thermodynamically inhibited as the irreversible work diverges at the critical point.
Cyclobutadiene has a four-membered carbon ring with two double bonds, but this highly strained molecular configuration is almost square and, via a coordinated motion, the nuclei quantummechanically tunnels through the high-energy square state to a configuration equivalent to the initial configuration under a 90° rotation. This results in a square ground state, comprising a superposition of two molecular configurations, that is driven by quantum tunneling. Using a quantummechanical model, and an effective nuclear potential from density functional theory, we calculate the vibrational energy spectrum and the accompanying wavefunctions. We use the wavefunctions to identify the motions of the molecule and detail how different motions can enhance or suppress the tunneling rate. This is relevant for kinematics of tunneling-driven reactions, and we discuss these implications. We are also able to provide a qualitative account of how the molecule will respond to an external perturbation and how this may enhance or suppress infra-red-active vibrational transitions.
Although the usual way of representing Markov processes is time asymmetric, there is a way of describing Markov processes, due to Schrodinger, which is time symmetric. This observation provides a link between quantummechanics and the layered Bayesian networks that are often used in automated pattern recognition systems. In particular, there is a striking formal similarity between quantummechanics and a particular type of Bayesian network, the Helmholtz machine, which provides a plausible model for how the mammalian brain recognizes important environmental situations. One interesting aspect of this relationship is that the "wake-sleep" algorithm for training a Helmholtz machine is very similar to the problem of finding the potential for the multi-channel Schrodinger equation. As a practical application of this insight it may be possible to use inverse scattering techniques to study the relationship between human brain wave patterns, pattern recognition, and learning. We also comment on whether there is a relationship between quantum measurements and consciousness.
After a quarter century of discoveries that rattled the foundations of classical mechanics and electrodynamics, the year 1926 saw the publication of two works intended to provide a theoretical structure to support new quantum explanations of the subatomic world. Heisenberg's matrix mechanics and Schrödinger's wave mechanics provided compatible but mathematically disparate ways of unifying the discoveries of Planck, Einstein, Bohr and many others. Efforts began immediately to prove the equivalence of these two structures, culminated successfully by John von Neumann's 1932 volume Mathematical Foundations of QuantumMechanics. This forms the springboard for the current effort. We begin with a presentation of a minimal set of von Neumann postulates while introducing language and notation to facilitate subsequent discussion of quantum calculations based in finite dimensional Hilbert spaces. Chapters that follow address two-state quantum systems (with spin one-half as the primary example), entanglement of multiple two-state systems, quantum angular momentum theory and quantum approaches to statistical mechanics. A concluding chapter gives an overview of issues associated with quantummechanics in continuous infinite-dimensional Hilbert spaces. [Planck1900] PlanckM1900Zur Teorie des Gesetzes der Energieverteilung in NormalspektrumVerhandlung der Deutscher Physikalischen Gesellschaft 2 237[Heisenberg1925] HeisenbergW1925
The quantummechanical periodic Toda lattice is studied by the direct diagonalization of the Hamiltonian. The eigenstates are classified according to the irreducible representations of the dihedral group D[sub N]. It is shown that Gutzwiller's quantization conditions are satisfied and they have a one-to-one correspondence to the irreducible representation of the D[sub N] group. The authors have also carried out the semiclassical quantization of the periodic Toda lattice by the EBK formulation. The eigenvalues of the semiclassical quantization have a one-to-one correspondence to the integer quantum numbers, and those quantum numbers also have a close relationship to the symmetry ofmore » the state. Numerical calculations have been done for N = 3, 4, 5, and 6 particle periodic Toda lattices. The distributions of the eigenvalues are systematic and distinguished by the symmetry of the state. As illustrative examples, amplitudes of the wave functions and density distributions are shown. 14 refs., 8 figs., 11 tabs.« less
Recently, a new formulation of quantummechanics, based on the concept of signed particles, has been suggested. In this paper, we introduce a cellular automaton which mimics the dynamics of quantum objects in the phase-space in a time-dependent fashion. This is twofold: it provides a simplified and accessible language to non-physicists who wants to simulate quantummechanical systems, at the same time it enables a different way to explore the laws of Physics. Moreover, it opens the way towards hybrid simulations of quantum systems by combining full quantum models with cellular automata when the former fail. In order to show the validity of the suggested cellular automaton and its combination with the signed particle formalism, several numerical experiments are performed, showing very promising results. Being this article a preliminary study on quantum simulations in phase-space by means of cellular automata, some conclusions are drawn about the encouraging results obtained so far and the possible future developments.
Quantummechanics is usually defined in terms of some loosely connected axioms and rules. Such a foundation is far from the beauty of, e.g., the `principles' underlying classical mechanics. Motivated, in addition, by notorious interpretation problems, there have been numerous attempts to modify or `complete' quantummechanics. A first attempt was based on so-called hidden variables; its proponents essentially tried to expel the non-classical nature of quantummechanics. More recent proposals intend to complete quantummechanics not within mechanics proper but on a `higher (synthetic) level'; by means of a combination with gravitation theory (R Penrose), with quantum information theory (C M Caves, C A Fuchs) or with psychology and brain science (H P Stapp). I think it is fair to say that in each case the combination is with a subject that, per se, suffers from a very limited understanding that is even more severe than that of quantummechanics. This was acceptable, though, if it could convincingly be argued that scientific progress desperately needs to join forces. Quantummechanics of a closed system was a beautiful and well understood theory with its respective state being presented as a point on a deterministic trajectory in Liouville space---not unlike the motion of a classical N-particle system in its 6N-dimensional phase-space. Unfortunately, we need an inside and an outside view, we need an external reference frame, we need an observer. This unavoidable partition is the origin of most of the troubles we have with quantummechanics. A pragmatic solution is introduced in the form of so-called measurement postulates: one of the various incompatible properties of the system under consideration is supposed to be realized (i.e. to become a fact, to be defined without fundamental dispersion) based on `instantaneous' projections within some externally selected measurement basis. As a result, the theory becomes essentially statistical rather than deterministic
In this paper I discuss the work on quantum physics and wave mechanics by Charles Galton Darwin, a Cambridge wrangler of the last generation, as a case study to better understand the early reception of quantum physics in Britain. I argue that his proposal in the early 1920s to abandon the strict conservation of energy, as well as his enthusiastic embracement of wave mechanics at the end of the decade, can be easily understood by tracing his ontological and epistemological commitments to his early training in the Cambridge Mathematical Tripos. I also suggest that Darwin's work cannot be neglected in a study of quantum physics in Britain, since he was one of very few fellows of the Royal Society able to judge and explain quantum physics and quantummechanics.
Venugopal, R.; Paulsson, M.; Goasguen, S.; Datta, S.; Lundstrom, M. S.
2003-05-01
We present a computationally efficient, two-dimensional quantummechanical simulation scheme for modeling dissipative electron transport in thin body, fully depleted, n-channel, silicon-on-insulator transistors. The simulation scheme, which solves the nonequilibrium Green's function equations self consistently with Poisson's equation, treats the effect of scattering using a simple approximation inspired by the "Büttiker probes," often used in mesoscopic physics. It is based on an expansion of the active device Hamiltonian in decoupled mode space. Simulation results are used to highlight quantum effects, discuss the physics of scattering and to relate the quantummechanical quantities used in our model to experimentally measured low field mobilities. Additionally, quantum boundary conditions are rigorously derived and the effects of strong off-equilibrium transport are examined. This paper shows that our approximate treatment of scattering, is an efficient and useful simulation method for modeling electron transport in nanoscale, silicon-on-insulator transistors.
Freericks, James; Cutler, Dylan; Vieira-Barbosa, Lucas
2017-01-01
We have launched a MOOC for nonscientists that teaches quantummechanics using the Feynman methodology as outlined in his QED book and in a similar book by Daniel Styer. Using a combination of videos, voice-over powerpoint animations, computer simulations and interactive tutorials, we teach the fundamentals of quantummechanics employing a minimum of math (high school algebra, square roots, and a little trigonometry) but going into detail on a number of complex quantum ideas. We begin with the Stern-Gerlach experiment, including delayed choice and Bell's inequality variants. Then we focus on light developing the quantum theory for partial reflection and diffraction. At this point we demonstrate the complexity of quantum physics by showing how watched and unwatched two-slit experiments behave differently and how quantum particles interfere. The four week course ends with advanced topics in light where we cover the idea of an interaction free measurement, the quantum Zeno effect and indistinguishable particles via the Hong-Ou-Mandel experiment. We hope this MOOC will reach thousands of students interesting in learning quantummechanics without any dumbing down or the need to learn complex math. It can also be used with undergraduates to help with conceptual understanding. Funded by the National Science Foundation under grants numbered PHY-1620555 and PHY-1314295 and by Georgetown University.
The Visual QuantumMechanics project has created a series of teaching/learning units to introduce quantum physics to a variety of audiences ranging from high school students who normally would not study these topics to undergraduate physics majors. Most recently we have been developing materials relating modern medical procedures and contemporary physics. In all of these materials interactive computer visualizations are coupled with hands-on experiences to create a series of activities which help students learn about some aspects of quantummechanics. Our goal is to enable students to obtain a qualitative and, where appropriate, a quantitative understanding of contemporary ideas in physics. Included in the instructional materials are student-centered activities that address a variety of concepts in quantum physics and applications to devices such as the light emitting diode, the electron microscope, an inexpensive infrared detection card, and the Star Trek Transporter. Whenever possible the students begin the study of a new concept with an experiment using inexpensive equipment. They, then, build models of the physical phenomenon using interactive computer visualization and conclude by applying those models to new situations. For physics students these visualizations are usually followed by a mathematical approach. For others the visualizations provide a framework for understanding the concepts. Thus, Visual QuantumMechanics allows a wide range of students to begin to understand the basic concepts, implications and interpretations of quantum physics. At present we are building on this foundation to create materials which show the connection between contemporary physics and modern medical diagnosis. Additional information is available at http://web.phys.ksu.edu/.
Classical mechanics challenges students to use their intuitions and experiences as a basis for understanding, in effect to approach learning as "a refinement of everyday thinking'' (Einstein, 1936). Moving on to quantummechanics (QM), students, like physicists, need to adjust this approach, in particular with respect to the roles that…
Understanding the molecular basis of drug action has been an important objective for pharmaceutical scientists. With the increasing speed of computers and the implementation of quantum chemistry methodologies, pharmacodynamic and pharmacokinetic problems have become more computationally tractable. Historically the former has been the focus of drug design, but within the last two decades efforts to understand the latter have increased. It takes about fifteen years and over $1 billion dollars for a drug to go from laboratory hit, through lead optimization, to final approval by the U.S. Food and Drug Administration. While the costs have increased substantially, the overall clinical success rate for a compound to emerge from clinical trials is approximately 10%. Most of the attrition rate can be traced to ADMET (absorption, distribution, metabolism, excretion, and toxicity) problems, which is a powerful impetus to study these issues at an earlier stage in drug discovery. Quantummechanics offers pharmaceutical scientists the opportunity to investigate pharmacokinetic problems at the molecular level prior to laboratory preparation and testing. This review will provide a perspective on the use of quantummechanics or a combination of quantummechanics coupled with other classical methods in the pharmacokinetic phase of drug discovery. A brief overview of the essential features of theory will be discussed, and a few carefully selected examples will be given to highlight the computational methods.
In an earlier paper written in loving memory of Asher Peres, we gave a critical analysis of the celebrated 1935 paper in which Einstein, Podolsky and Rosen (EPR) challenged the completeness of quantummechanics. There, we had pointed out logical shortcomings in the EPR paper. Now, we raise additional questions concerning their suggested program to find a theory that would “provide a complete description of the physical reality”. In particular, we investigate the extent to which the EPR argumentation could have lead to the more dramatic conclusion that quantummechanics is in fact incorrect. With this in mind, we propose a speculation, made necessary by a logical shortcoming in the EPR paper caused by the lack of a necessary condition for “elements of reality”, and surmise that an eventually complete theory would either be inconsistent with quantummechanics, or would at least violate Heisenberg’s Uncertainty Principle.
Teaching physics implies making choices. In the case of teaching quantum physics, besides an educational choice - the didactic strategy - another choice must be made, an epistemological one, concerning the interpretation of quantum theory itself. These two choices are closely connected. We have chosen a didactic strategy that privileges the phenomenological-conceptual approach, with emphasis upon quantum features of the systems, instead of searching for classical analogies. This choice has led us to present quantum theory associated with an orthodox, yet realistic, interpretation of the concept of quantum state, considered as the key concept of quantum theory, representing the physical reality of a system, independent of measurement processes. The results of the mplementation of this strategy, with three groups of engineering students, showed that more than a half of them attained a reasonable understanding of the basics of quantummechanics (QM) for this level. In addition, a high degree of satisfaction was attained with the classes as 80% of the students of the experimental groups claimed to have liked it and to be interested in learning more about QM.
Presents an explanation, without mathematical equations, of the basic principles of quantummechanics. Includes wave-particle duality, the probability character of the wavefunction, and the uncertainty relations. (MLH)
Quantummechanics in noncommutative space modifies the standard result of the Aharonov-Bohm effect for electrons and other recent quantum effects. Here we obtain the phase in noncommutative space for the Spavieri effect, a generalization of Aharonov-Bohm effect which involves a coherent superposition of particles with opposite charges moving along a single open interferometric path. By means of the experimental considerations a limit √{θ }≃(0.13TeV)-1 is achieved, improving by 10 orders of magnitude the results derived by Chaichian et al. [Phys. Lett. B 527, 149 (2002), 10.1016/S0370-2693(02)01176-0] for the Aharonov-Bohm effect. It is also shown that the noncommutative phases of the Aharonov-Casher and He-McKellar-Willkens effects are nullified in the current experimental tests.
We introduce a method to evaluate the relative populations of different conformers of molecular species in solution, aiming at quantummechanical accuracy, while keeping the computational cost at a nearly molecular-mechanics level. This goal is achieved by combining long classical molecular-dynamics simulations to sample the free-energy landscape of the system, advanced clustering techniques to identify the most relevant conformers, and thermodynamic perturbation theory to correct the resulting populations, using quantum-mechanical energies from density functional theory. A quantitative criterion for assessing the accuracy thus achieved is proposed. The resulting methodology is demonstrated in the specific case of cyanin (cyanidin-3-glucoside) in water solution.
The problem of an electron moving perpendicular to an intense magnetic field is approached from the framework of quantummechanics. A numerical solution to the related rate equations describing the probabilities of occupation of the electron's energy states is put forth along with the expected errors involved. The quantum-mechanical approach is found to predict a significant amount of energy broadening with time for an initially monoenergetic electron beam entering a region of an intense magnetic field as long as the product of initial energy and magnetic field is of order 50 MG BeV or larger.
It is shown within the Hilbert space formulation of quantummechanics that the total noncommutativity of any two physical quantities is necessary for their satisfying the uncertainty relation or for their being complementary. The importance of these results is illustrated with the canonically conjugate position and momentum of a free particle and of a particle closed in a box.
The internal phase dynamics of a quantum system interacting with an electromagnetic field is revealed in details. Theoretical and experimental evidences of a causal relation of the phase of the wave function to the dynamics of the quantum system are presented sistematically for the first time. A dynamics-statistical interpretation of the quantummechanics is introduced.
Benítez Rodríguez, E.; Arévalo Aguilar, L. M.; Piceno Martínez, E.
2017-03-01
To the quantummechanics specialists community it is a well-known fact that the famous original Stern-Gerlach experiment (SGE) produces entanglement between the external degrees of freedom (position) and the internal degree of freedom (spin) of silver atoms. Despite this fact, almost all textbooks on quantummechanics explain this experiment using a semiclassical approach, where the external degrees of freedom are considered classical variables, the internal degree is treated as a quantum variable, and Newton's second law is used to describe the dynamics. In the literature there are some works that analyze this experiment in its full quantummechanical form. However, astonishingly, to the best of our knowledge the original experiment, where the initial states of the spin degree of freedom are randomly oriented coming from the oven, has not been analyzed yet in the available textbooks using the Schrödinger equation (to the best of our knowledge there is only one paper that treats this case: Hsu et al (2011 Phys. Rev. A 83 012109)). Therefore, in this contribution we use the time-evolution operator to give a full quantummechanics analysis of the SGE when the initial state of the internal degree of freedom is completely random, i.e. when it is a statistical mixture. Additionally, as the SGE and the development of quantummechanics are heavily intermingled, we analyze some features and drawbacks in the current teaching of quantummechanics. We focus on textbooks that use the SGE as a starting point, based on the fact that most physicist do not use results from physics education research, and comment on traditional pedagogical attitudes in the physics community.
Learning quantummechanics is challenging, even for upper-level undergraduate and graduate students. Research-validated interactive tutorials that build on students' prior knowledge can be useful tools to enhance student learning. We have been investigating student difficulties with quantummechanics pertaining to the double-slit experiment in various situations that appear to be counterintuitive and contradict classical notions of particles and waves. For example, if we send single electrons through the slits, they may behave as a "wave" in part of the experiment and as a "particle" in another part of the same experiment. Here we discuss the development and evaluation of a research-validated Quantum Interactive Learning Tutorial (QuILT) which makes use of an interactive simulation to improve student understanding of the double-slit experiment and strives to help students develop a good grasp of foundational issues in quantummechanics. We discuss common student difficulties identified during the development and evaluation of the QuILT and analyze the data from the pretest and post test administered to the upper-level undergraduate and first-year physics graduate students before and after they worked on the QuILT to assess its effectiveness. These data suggest that on average, the QuILT was effective in helping students develop a more robust understanding of foundational concepts in quantummechanics that defy classical intuition using the context of the double-slit experiment. Moreover, upper-level undergraduates outperformed physics graduate students on the post test. One possible reason for this difference in performance may be the level of student engagement with the QuILT due to the grade incentive. In the undergraduate course, the post test was graded for correctness while in the graduate course, it was only graded for completeness.
In this article, Scattering states of Klein-Gordon equation for three scatter potentials of single and double Dirac delta and a potential well in the q-deformed formalism of relativistic quantummechanics have been derived. At first, we discussed how q-deformed formalism can be constructed and used. Postulates of this q-deformed quantummechanics are noted. Then scattering problems for spin-zero bosons are studied.
The so-called non-locality theorems aim to show that QuantumMechanics is not consistent with the Locality Principle. Their proofs require, besides the standard postulates of Quantum Theory, further conditions, as for instance the Criterion of Reality, which cannot be formulated in the language of Standard Quantum Theory; this difficulty makes the proofs not verifiable according to usual logico-mathematical methods, and therefore it is a source of the controversial debate about the real implications of these theorems. The present work addresses this difficulty for Bell-type and Stapp's arguments of non-locality. We supplement the formalism of QuantumMechanics with formal statements inferred from the further conditions in the two different cases. Then an analysis of the two arguments is performed according to ordinary mathematical logic.
Chowdhury, S. Hasibul Hassan, E-mail: shhchowdhury@gmail.com; Department of Mathematics and Statistics, Concordia University, Montréal, Québec H3G 1M8; Ali, S. Twareque, E-mail: twareque.ali@concordia.ca
This paper is devoted to the construction and analysis of the Wigner functions for noncommutative quantummechanics, their marginal distributions, and star-products, following a technique developed earlier, viz, using the unitary irreducible representations of the group G{sub NC}, which is the three fold central extension of the Abelian group of ℝ{sup 4}. These representations have been exhaustively studied in earlier papers. The group G{sub NC} is identified with the kinematical symmetry group of noncommutative quantummechanics of a system with two degrees of freedom. The Wigner functions studied here reflect different levels of non-commutativity—both the operators of position and thosemore » of momentum not commuting, the position operators not commuting and finally, the case of standard quantummechanics, obeying the canonical commutation relations only.« less
We present hybrid symbolic-numerical tools to generate optimized numerical code for rapid prototyping and fast numerical computation starting from a computer algebra system (CAS) and tailored to any given quantummechanical problem. Although a major focus concerns the quantum chemistry methods of H. Nakatsuji which has yielded successful and very accurate eigensolutions for small atoms and molecules, the tools are general and may be applied to any basis set calculation with a variational principle applied to its linear and non-linear parameters.
Raedt, H. D.; Hams, A. H.; Michielsen, K.; Miyashita, S.; Saito, K.
We describe a quantum algorithm to compute the density of states and thermal equilibrium properties of quantum many-body systems. We present results obtained by running this algorithm on a software implementation of a 21-qubit quantum computer for the case of an antiferromagnetic Heisenberg model on triangular lattices of different size.
This dissertation is a phenomenological investigation of the measurement problem in quantummechanics. The primary subject matter for description and analysis is scientific instruments and their use in experiments which elicit the measurement problem. A methodological critique is mounted against the ontological commitments taken for granted in the canonical interpretations of quantum theory and the scientific activity of measurement as the necessary interface between theoretical interest and perceptual results. I argue that an aesthetic dimension of reality functions as aproto-scientific establishment of sense-making that constantly operates to set integratively all other cognitively neat determinations, including scientifically rendered objects that are intrinsically non-visualizable. The way in which data "key in" to the original and originative register of the sensible in observation is clarified by examining prostheses, measuring apparatuses and instruments that are sense-conveying and -integrative with the human sensorium. Experiments, technology and instrumentation are examined in order to understand how knowing and that which is known is bonded by praxis-aisthesis. Quantum measurement is a praxic-dynamie activity and homologically structured and structur ing functional engagement in terms of instantiation, quantifiability, and spatiotemporal differentiation. The distinctions between a beauty-aesthetic and praxis-aisthesis are delineated. It is argued that a beauty-aesthetic is a construal of the economic dimension of scientific objects and work, and is not the primary manner in which the aesthetic dimension is disclosed. The economic dimension of abstractions reduces to an austere aesthetic of calculative economy. Nature itself, however, is not stingy; it is intrinsically capacious, extravagant, full of surprise, nuance, ambiguity and allusiveness. The capaciousness of Nature and the way in which we are integratively set within Nature in a materiality
Camblong, Horacio E.; Epele, Luis N.; Fanchiotti, Huner
2015-06-15
The analytic structure of the S-matrix of singular quantummechanics is examined within a multichannel framework, with primary focus on its dependence with respect to a parameter (Ω) that determines the boundary conditions. Specifically, a characterization is given in terms of salient mathematical and physical properties governing its behavior. These properties involve unitarity and associated current-conserving Wronskian relations, time-reversal invariance, and Blaschke factorization. The approach leads to an interpretation of effective nonunitary solutions in singular quantummechanics and their determination from the unitary family.
Samosvat, D. M.; Chikalova-Luzina, O. P.; Vyatkin, V. M.; Zegrya, G. G.
2016-11-01
In present work the energy transfer between quantum dots by the exchange (Dexter) mechanism is analysed. The interdot Coulomb interaction is taken into consideration. It is assumed that the quantum dot-donor and the quantum dot-acceptor are made from the same compound A3B5 and embedded in the matrix of other material creating potential barriers for electron and holes. The dependences of the energy transfer rate on the quantum-dot system parameters are found using the Kane model that provides the most adequate description spectra of semiconductors A3B5. Numerical calculations show that the rate of the energy transfer by Dexter mechanism is comparable to the rate of the energy transfer by electrostatic mechanism at the distances approaching to the contact ones.
Single photon experiments involving a Mach-Zehnder interferometer can illustrate the fundamental principles of quantummechanics, e.g., the wave-particle duality of a single photon, single photon interference, and the probabilistic nature of quantum measurement involving single photons. These experiments explicitly make the connection between the abstract quantum theory and concrete laboratory settings and have the potential to help students develop a solid grasp of the foundational issues in quantummechanics. Here we describe students' conceptual difficulties with these topics in the context of Mach-Zehnder interferometer experiments with single photons and how the difficulties found in written surveys and individual interviews were used as a guide in the development of a Quantum Interactive Learning Tutorial (QuILT). The QuILT uses an inquiry-based approach to learning and takes into account the conceptual difficulties found via research to help upper-level undergraduate and graduate students learn about foundational quantummechanics concepts using the concrete quantum optics context. It strives to help students learn the basics of quantummechanics in the context of single photon experiment, develop the ability to apply fundamental quantum principles to experimental situations in quantum optics, and explore the differences between classical and quantum ideas in a concrete context. We discuss the findings from in-class evaluations suggesting that the QuILT was effective in helping students learn these abstract concepts.
The article explores some of the basic findings of quantum physics and information theory and their possible usefulness in offering new vistas for understanding psychoanalysis and the patient-analyst interchange. Technical terms are explained and placed in context, and examples of applying quantum models to clinical experience are offered. Given the complexity of the findings of quantummechanics and information theory, the article aims only to introduce some of the major concepts from these disciplines. Within this framework the article also briefly addresses the question of mind as well as the problematic of reducing the experience of consciousness to neurological brain functioning.
A common understanding of quantummechanics (QM) among students and practical users is often plagued by a number of “myths”, that is, widely accepted claims on which there is not really a general consensus among experts in foundations of QM. These myths include wave-particle duality, time-energy uncertainty relation, fundamental randomness, the absence of measurement-independent reality, locality of QM, nonlocality of QM, the existence of well-defined relativistic QM, the claims that quantum field theory (QFT) solves the problems of relativistic QM or that QFT is a theory of particles, as well as myths on black-hole entropy. The fact is that the existence of various theoretical and interpretational ambiguities underlying these myths does not yet allow us to accept them as proven facts. I review the main arguments and counterarguments lying behind these myths and conclude that QM is still a not-yet-completely-understood theory open to further fundamental research.
We review selected advances in the theoretical understanding of complex quantum many-body systems with regard to emergent notions of quantum statistical mechanics. We cover topics such as equilibration and thermalisation in pure state statistical mechanics, the eigenstate thermalisation hypothesis, the equivalence of ensembles, non-equilibration dynamics following global and local quenches as well as ramps. We also address initial state independence, absence of thermalisation, and many-body localisation. We elucidate the role played by key concepts for these phenomena, such as Lieb-Robinson bounds, entanglement growth, typicality arguments, quantum maximum entropy principles and the generalised Gibbs ensembles, and quantum (non-)integrability. We put emphasis on rigorous approaches and present the most important results in a unified language.
We review selected advances in the theoretical understanding of complex quantum many-body systems with regard to emergent notions of quantum statistical mechanics. We cover topics such as equilibration and thermalisation in pure state statistical mechanics, the eigenstate thermalisation hypothesis, the equivalence of ensembles, non-equilibration dynamics following global and local quenches as well as ramps. We also address initial state independence, absence of thermalisation, and many-body localisation. We elucidate the role played by key concepts for these phenomena, such as Lieb-Robinson bounds, entanglement growth, typicality arguments, quantum maximum entropy principles and the generalised Gibbs ensembles, and quantum (non-)integrability. We put emphasis on rigorous approaches and present the most important results in a unified language.
The Einstein-Hopf model for the thermodynamic equilibrium between the electromagnetic field and dipole oscillators is considered within the framework of quantummechanics. Both the wave and particle aspects of the Einstein fluctuation formula are interpreted in terms of the fundamental absorption and emission processes. (Author/SK)
Comparisons are made for the particle-in-a-box, the harmonic oscillator, and the one-electron atom. A classical uncertainty principle is derived and compared with its quantum-mechanical counterpart. The results are discussed in terms of the statistical interpretation of the uncertainty principle. (Author/BB)
The scientific methodology based on two descriptive levels, ontic (reality as it is) and epistemic (observational), is briefly presented. Following Schrödinger, we point to the possible gap between these two descriptions. Our main aim is to show that, although ontic entities may be unaccessible for observations, they can be useful for clarification of the physical nature of operational epistemic entities. We illustrate this thesis by the concrete example: starting with the concrete ontic model preceding quantummechanics (the latter is treated as an epistemic model), namely, prequantum classical statistical field theory (PCSFT), we propose the natural physical interpretation for the basic quantummechanical entity-the quantum state ("wave function"). The correspondence PCSFT ↦ QM is not straightforward, it couples the covariance operators of classical (prequantum) random fields with the quantum density operators. We use this correspondence to clarify the physical meaning of the pure quantum state and the superposition principle-by using the formalism of classical field correlations. In classical mechanics the phase space description can be considered as the ontic description, here states are given by points λ =(x , p) of phase space. The dynamics of the ontic state is given by the system of Hamiltonian equations.We can also consider probability distributions on the phase space (or equivalently random variables valued in it). We call them probabilistic ontic states. Dynamics of probabilistic ontic states is given by the Liouville equation.In classical physics we can (at least in principle) measure both the coordinate and momentum and hence ontic states can be treated as epistemic states as well (or it is better to say that here epistemic states can be treated as ontic states). Probabilistic ontic states represent probabilities for outcomes of joint measurement of position and momentum.However, this was
We analyze the effects of noncommutativity in conformal quantummechanics (CQM) using the κ-deformed space-time as a prototype. Up to the first order in the deformation parameter, the symmetry structure of the CQM algebra is preserved but the coupling in a canonical model of the CQM gets deformed. We show that the boundary conditions that ensure a unitary time evolution in the noncommutative CQM can break the scale invariance, leading to a quantummechanical scaling anomaly. We calculate the scaling dimensions of the two and three point functions in the noncommutative CQM which are shown to be deformed. The AdS2 / CFT1 duality for the CQM suggests that the corresponding correlation functions in the holographic duals are modified. In addition, the Breitenlohner-Freedman bound also picks up a noncommutative correction. The strongly attractive regime of a canonical model of the CQM exhibit quantum instability. We show that the noncommutativity softens this singular behaviour and its implications for the corresponding holographic duals are discussed.
I develop a new analysis of Niels Bohr's Copenhagen interpretation of quantummechanics by examining the development of his views from his earlier use of the correspondence principle in the so-called 'old quantum theory' to his articulation of the idea of complementarity in the context of the novel mathematical formalism of quantummechanics. I argue that Bohr was motivated not by controversial and perhaps dispensable epistemological ideas---positivism or neo-Kantianism, for example---but by his own unique perspective on the difficulties of creating a new working physics of the internal structure of the atom. Bohr's use of the correspondence principle in the old quantum theory was associated with an empirical methodology that used this principle as an epistemological bridge to connect empirical phenomena with quantum models. The application of the correspondence principle required that one determine the validity of the idealizations and approximations necessary for the judicious use of classical physics within quantum theory. Bohr's interpretation of the new quantummechanics then focused on the largely unexamined ways in which the developing abstract mathematical formalism is given empirical content by precisely this process of approximation. Significant consistency between his later interpretive framework and his forms of argument with the correspondence principle indicate that complementarity is best understood as a relationship among the various approximations and idealizations that must be made when one connects otherwise meaningless quantummechanical symbols to empirical situations or 'experimental arrangements' described using concepts from classical physics. We discover that this relationship is unavoidable not through any sort of a priori analysis of the priority of classical concepts, but because quantummechanics incorporates the correspondence approach in the way in which it represents quantum properties with matrices of transition probabilities, the
Bagrets, Dmitry; Altland, Alexander; Kamenev, Alex
2016-08-08
Here, we show that the proper inclusion of soft reparameterization modes in the Sachdev–Ye–Kitaev model of N randomly interacting Majorana fermions reduces its long-time behavior to that of Liouville quantummechanics.
We find the covariant deformed Heisenberg algebra and the Laplace-Beltrami operator on the extended h-deformed quantum plane and solve the Schrödinger equations explicitly for some physical systems on the quantum plane. In the commutative limit the behaviour of a quantum particle on the quantum plane becomes that of the quantum particle on the Poincaré half-plane, a surface of constant negative Gaussian curvature. We show that the bound state energy spectra for particles under specific potentials depend explicitly on the deformation parameter h. Moreover, it is shown that bound states can survive on the quantum plane in a limiting case where bound states on the Poincaré half-plane disappear.
The Darboux transformation in quantummechanics is reviewed at a basic level. Examples of how this transformation leads to exactly solvable potentials related to the "particle in a box" and the harmonic oscillator are shown in detail. The connection between the Darboux transformation and some modern operator based approaches to quantum mechanics…
Physicists routinely claim that the fundamental laws of physics are 'time symmetric' or 'time reversal invariant' or 'reversible'. In particular, it is claimed that the theory of quantummechanics is time symmetric. But it is shown in this paper that the orthodox analysis suffers from a fatal conceptual error, because the logical criterion for judging the time symmetry of probabilistic theories has been incorrectly formulated. The correct criterion requires symmetry between future-directed laws and past-directed laws. This criterion is formulated and proved in detail. The orthodox claim that quantummechanics is reversible is re-evaluated. The property demonstrated in the orthodox analysis is shown to be quite distinct from time reversal invariance. The view of Satosi Watanabe that quantummechanics is time asymmetric is verified, as well as his view that this feature does not merely show a de facto or 'contingent' asymmetry, as commonly supposed, but implies a genuine failure of time reversal invariance of the laws of quantummechanics. The laws of quantummechanics would be incompatible with a time-reversed version of our universe.
Theoretical explication of a growing body of empirical data on consciousness-related anomalous phenomena is unlikely to be achieved in terms of known physical processes. Rather, it will first be necessary to formulate the basic role of consciousness in the definition of reality before such anomalous experience can adequately be represented. This paper takes the position that reality is constituted only in the interaction of consciousness with its environment, and therefore that any scheme of conceptual organization developed to represent that reality must reflect the processes of consciousness as well as those of its environment. In this spirit, the concepts and formalisms of elementary quantummechanics, as originally proposed to explain anomalous atomic-scale physical phenomena, are appropriated via metaphor to represent the general characteristics of consciousness interacting with any environment. More specifically, if consciousness is represented by a quantummechanical wave function, and its environment by an appropriate potential profile, Schrödinger wave mechanics defines eigenfunctions and eigenvalues that can be associated with the cognitive and emotional experiences of that consciousness in that environment. To articulate this metaphor it is necessary to associate certain aspects of the formalism, such as the coordinate system, the quantum numbers, and even the metric itself, with various impressionistic descriptors of consciousness, such as its intensity, perspective, approach/avoidance attitude, balance between cognitive and emotional activity, and receptive/assertive disposition. With these established, a number of the generic features of quantummechanics, such as the wave/particle duality, and the uncertainty, indistinguishability, and exclusion principles, display metaphoric relevance to familiar individual and collective experiences. Similarly, such traditional quantum theoretic exercises as the central force field and atomic structure, covalent
We show that there exist spurious states for the sector two tensor Hamiltonian in multidimensional supersymmetric quantummechanics. For one-dimensional supersymmetric quantummechanics on an infinite domain, the sector one and two Hamiltonians have identical spectra with the exception of the ground state of the sector one. For tensorial multidimensional supersymmetric quantummechanics, there exist normalizable spurious states for the sector two Hamiltonian with energy equal to the ground state energy of the sector one. These spurious states are annihilated by the adjoint charge operator, and hence, they do not correspond to physical states for the original Hamiltonian. The Hermitian property of the sector two Hamiltonian implies the orthogonality between spurious and physical states. In addition, we develop a method for construction of a specific form of the spurious states for any quantum system and also generate several spurious states for a two-dimensional anharmonic oscillator system and for the hydrogen atom.
While historically many quantum-mechanical simulations of molecular dynamics have relied on the Born-Oppenheimer approximation to separate electronic and nuclear behavior, recently a great deal of interest has arisen in quantum effects in nuclear dynamics as well. Due to the computational difficulty of solving the Schrödinger equation in full, these effects are often treated with approximate methods. In this paper, we present an algorithm to tackle these problems using an extension to the many-interacting-worlds approach to quantummechanics. This technique uses a kernel function to rebuild the probability density, and therefore, in contrast with the approximation presented in the original paper, it can be naturally extended to n-dimensional systems. This opens up the possibility of performing quantum ground-state searches with steepest-descent methods, and it could potentially lead to real-time quantum molecular-dynamics simulations. The behavior of the algorithm is studied in different potentials and numbers of dimensions and compared both to the original approach and to exact Schrödinger equation solutions whenever possible.
While photons are ideal for the transmission of quantum information, they require dedicated memories for long-term storage. The challenge for such a photonic quantum memory is the combination of an efficient light-matter interface with a low-decoherence encoding. To increase the time before the quantum information is lost, a thorough analysis of the relevant decoherence mechanisms is indispensable. Our optical quantum memory consists of a single rubidium atom trapped in a two dimensional optical lattice in a high-finesse Fabry-Perot-type optical resonator. The qubit is initially stored in a superposition of Zeeman states, making magnetic field fluctuations the dominant source of decoherence. The impact to this type of noise is greatly reduced by transferring the qubit into a subspace less susceptible to magnetic field fluctuations. In this configuration, the achievable coherence times are no longer limited by those fluctuations, but decoherence mechanisms induced by the trapping beams pose a new limit. We will discuss the origin and magnitude of the relevant effects and strategies for possible resolutions.
We discuss foundational issues of quantum information biology (QIB)—one of the most successful applications of the quantum formalism outside of physics. QIB provides a multi-scale model of information processing in bio-systems: from proteins and cells to cognitive and social systems. This theory has to be sharply distinguished from "traditional quantum biophysics". The latter is about quantum bio-physical processes, e.g., in cells or brains. QIB models the dynamics of information states of bio-systems. We argue that the information interpretation of quantummechanics (its various forms were elaborated by Zeilinger and Brukner, Fuchs and Mermin, and D' Ariano) is the most natural interpretation of QIB. Biologically QIB is based on two principles: (a) adaptivity; (b) openness (bio-systems are fundamentally open). These principles are mathematically represented in the framework of a novel formalism— quantum adaptive dynamics which, in particular, contains the standard theory of open quantum systems.
It is shown that a periodic emergence and destruction of an additional quantum number leads to an exponential growth of energy of a quantummechanical system subjected to a slow periodic variation of parameters. The main example is given by systems (e.g., quantum billiards and quantum graphs) with periodically divided configuration space. In special cases, the process can also lead to a long period of cooling that precedes the acceleration, and to the desertion of the states with a particular value of the quantum number.
Once again, I take advantage of the wonderfully liberal and tolerant mood Andrei Khrennikov sets at his yearly conferences by submitting a nonstandard paper for the proceedings. This pseudo-paper consists of excerpts drawn from two of my samizdats [Quantum States: What the Hell Are They? and Darwinism All the Way Down (and Probabilism All the Way Back Up)] that I think best summarize what I am aiming for on the broadest scale with my quantum foundations program. Section 1 tries to draw a picture of a physical world whose essence is "Darwinism all the way down." Section 2 outlines how quantum theory should be viewed in light of that, i.e., as being an expression of probabilism (in Bruno de Finetti or Richard Jeffrey's sense) all the way back up. Section 3 describes how the idea of "identical" quantum measurement outcomes, though sounding atomistic in character, nonetheless meshes well with a William Jamesian style "radical pluralism." Sections 4 and 5 further detail how quantum theory should not be viewed so much as a "theory of the world," but rather as a theory of decision-making for agents immersed within a quantum world—that is, a world in continual creation. Finally, Sections 6 and 7 attempt to sketch once again the very positive sense in which quantum theory is incomplete, but still just as complete is it can be. In total, I hope these heady speculations convey some of the excitement and potential I see for the malleable world quantummechanics hints of.
Motivated by recent measurements of the lifetime (decay width) of paramagnons in quantum antiferromagnet TlCuCl3, we investigate paramagnon decay in a heat bath and formulate an appropriate quantum theory. Our formulation can be split into two regimes: (i) a nonperturbative, "hot quantum soup" regime where the paramagnon width is comparable to its energy; (ii) a usual perturbative regime where the paramagnon width is significantly lower than its energy. Close to the Neel temperature, the paramagnon width becomes comparable to its energy and falls into the hot quantum soup regime. To describe this regime, we develop a new finite frequency, finite temperature technique for a nonlinear quantum field theory; the "golden rule of quantum kinetics." The formulation is generic and applicable to any three-dimensional quantum antiferromagnet in the vicinity of a quantum critical point. Specifically, we apply our results to TlCuCl3 and find agreement with experimental data. Additionally, we show that logarithmic running of the coupling constant in the upper critical dimension changes the commonly accepted picture of the quantum disordered and quantum critical regimes.
We demonstrate the existence of a novel set of discrete symmetries in the context of the N=2 supersymmetric (SUSY) quantummechanical model with a potential function f(x) that is a generalization of the potential of the 1D SUSY harmonic oscillator. We perform the same exercise for the motion of a charged particle in the X–Y plane under the influence of a magnetic field in the Z-direction. We derive the underlying algebra of the existing continuous symmetry transformations (and corresponding conserved charges) and establish its relevance to the algebraic structures of the de Rham cohomological operators of differential geometry. We showmore » that the discrete symmetry transformations of our present general theories correspond to the Hodge duality operation. Ultimately, we conjecture that any arbitrary N=2 SUSY quantummechanical system can be shown to be a tractable model for the Hodge theory. -- Highlights: •Discrete symmetries of two completely different kinds of N=2 supersymmetric quantummechanical models have been discussed. •The discrete symmetries provide physical realizations of Hodge duality. •The continuous symmetries provide the physical realizations of de Rham cohomological operators. •Our work sheds a new light on the meaning of the above abstract operators.« less
We present a formalism of Galilean quantummechanics in non-inertial reference frames and discuss its implications for the equivalence principle. This extension of quantummechanics rests on the Galilean line group, the semidirect product of the real line and the group of analytic functions from the real line to the Euclidean group in three dimensions. This group provides transformations between all inertial and non-inertial reference frames and contains the Galilei group as a subgroup. We construct a certain class of unitary representations of the Galilean line group and show that these representations determine the structure of quantummechanics in non-inertialmore » reference frames. Our representations of the Galilean line group contain the usual unitary projective representations of the Galilei group, but have a more intricate cocycle structure. The transformation formula for the Hamiltonian under the Galilean line group shows that in a non-inertial reference frame it acquires a fictitious potential energy term that is proportional to the inertial mass, suggesting the equivalence of inertial mass and gravitational mass in quantummechanics. - Highlights: Black-Right-Pointing-Pointer A formulation of Galilean quantummechanics in non-inertial reference frames is given. Black-Right-Pointing-Pointer The key concept is the Galilean line group, an infinite dimensional group. Black-Right-Pointing-Pointer Unitary, cocycle representations of the Galilean line group are constructed. Black-Right-Pointing-Pointer A non-central extension of the group underlies these representations. Black-Right-Pointing-Pointer Quantum equivalence principle and gravity emerge from these representations.« less
This talk is dedicated to my friend and collaborator, Prof. Dr. Heinz-Dietrich Doebner, on the occasion of his 80th birthday. I shall review some highlights of the approach we have taken in deriving and interpreting an interesting class of nonlinear time-evolution equations for quantum-mechanical wave functions, with few equations; more detail may be found in the references. Then I shall comment on the corresponding hydrodynamical description.
We describe the difficulties advanced undergraduate and graduate students have with concepts related to addition of angular momentum in quantummechanics. We also describe the development and implementation of a research-based learning tool, Quantum Interactive Learning Tutorial (QuILT), to reduce these difficulties. The preliminary evaluation…
Superposition gives rise to the probabilistic nature of quantummechanics and is therefore one of the concepts at the heart of quantummechanics. Although we have found that many students can successfully use the idea of superposition to calculate the probabilities of different measurement outcomes, they are often unable to identify the…
In 1990, Bas C. van Fraassen defined the modal interpretation of quantummechanics as the consideration of it as ``a pure theory of the possible, with testable, empirical implications for what actually happens". This is a narrow, traditional understanding of modality, only in the sense of the concept of possibility (usually denoted in logic by the C. I. Lewis's symbol 3) and the concept of necessity 2 defined by means of 3. In modern logic, however, modality is understood in a much wider sense as any intensional functor (i.e. non-extensional or determined not only by the truth value of a sentence). In the recent (independent of van Fraassen) publications of the author (1997), an attempt was made to apply this wider understanding of modality to interpretation of classical and quantum physics. In the present lecture, these problems are discussed on the background of a brief review of the logical approch to quantummechanics in the recent 7 decades. In this discussion, the new concepts of sub-modality and super-modality of many orders are used.
Alhaidari, A. D., E-mail: haidari@sctp.org.sa; Ismail, M. E. H.
2015-07-15
In the standard formulation of quantummechanics, one starts by proposing a potential function that models the physical system. The potential is then inserted into the Schrödinger equation, which is solved for the wavefunction, bound states energy spectrum, and/or scattering phase shift. In this work, however, we propose an alternative formulation in which the potential function does not appear. The aim is to obtain a set of analytically realizable systems, which is larger than in the standard formulation and may or may not be associated with any given or previously known potential functions. We start with the wavefunction, which ismore » written as a bounded infinite sum of elements of a complete basis with polynomial coefficients that are orthogonal on an appropriate domain in the energy space. Using the asymptotic properties of these polynomials, we obtain the scattering phase shift, bound states, and resonances. This formulation enables one to handle not only the well-known quantum systems but also previously untreated ones. Illustrative examples are given for two- and three-parameter systems.« less
Friedman, Andrew S.; Kaiser, David I.; Gallicchio, Jason; Team 1: University of Vienna, InstituteQuantum Optics and Quantum Information; Team 2: UC San Diego Cosmology Group; Team 3: NASA/JPL/Caltech
2016-06-01
We report on an in progress "Cosmic Bell" experiment that will leverage cosmology to test quantummechanics and Bell's inequality using astronomical observations. Different iterations of our experiment will send polarization-entangled photons through the open air to detectors ~1-100 kilometers apart, whose settings would be rapidly chosen using real-time telescopic observations of Milky Way stars, and eventually distant, causally disconnected, cosmological sources - such as pairs of quasars or patches of the cosmic microwave background - all while the entangled pair is still in flight. This would, for the first time, attempt to fully close the so-called "setting independence" or "free will" loophole in experimental tests of Bell's inequality, whereby an alternative theory could mimic the quantum predictions if the experimental settings choices shared even a small correlation with unknown, local, causal influences a mere few milliseconds prior to the experiment. A full Cosmic Bell test would push any such influence all the way back to the hot big bang, since the end of any period of inflation, 13.8 billion years ago, an improvement of 20 orders of magnitude compared to the best previous experiments. Redshift z > 3.65 quasars observed at optical wavelengths are the optimal candidate source pairs using present technology. Our experiment is partially funded by the NSF INSPIRE program, in collaboration with MIT, UC San Diego, Harvey Mudd College, NASA/JPL/Caltech, and the University of Vienna. Such an experiment has implications for our understanding of nature at the deepest level. By testing quantummechanics in a regime never before explored, we would at the very least extend our confidence in quantum theory, while at the same time severely constraining large classes of alternative theories. If the experiment were to uncover discrepancies from the quantum predictions, there could be crucial implications for early-universe cosmology, the security of quantum encryption
Given the ubiquity of hydride-transfer reactions in enzyme-catalyzed processes, identifying the appropriate computational method for evaluating such biological reactions is crucial to perform theoretical studies of these processes. In this paper, the hydride-transfer step catalyzed by thymidylate synthase (TSase) is studied by examining hybrid quantummechanics/molecular mechanics (QM/MM) potentials via multiple semiempirical methods and the M06-2X hybrid density functional. Calculations of protium and tritium transfer in these reactions across a range of temperatures allowed calculation of the temperature dependence of kinetic isotope effects (KIE). Dynamics and quantum-tunneling effects are revealed to have little effect on the reaction rate, but are significant in determining the KIEs and their temperature dependence. A good agreement with experiments is found, especially when computed for RM1/MM simulations. The small temperature dependence of quantum tunneling corrections and the quasiclassical contribution term cancel each other, while the recrossing transmission coefficient seems to be temperature-independent over the interval of 5-40 °C.
We prove a version of Bell’s theorem in which the locality assumption is weakened. We start by assuming theoretical quantummechanics and weak forms of relativistic causality and of realism (essentially the fact that observable values are well defined independently of whether or not they are measured). Under these hypotheses, we show that only one of the correlation functions that can be formulated in the framework of the usual Bell theorem is unknown. We prove that this unknown function must be differentiable at certain angular configuration points that include the origin. We also prove that, if this correlation is assumedmore » to be twice differentiable at the origin, then we arrive at a version of Bell’s theorem. On the one hand, we are showing that any realistic theory of quantummechanics which incorporates the kinematic aspects of relativity must lead to this type of rough correlation function that is once but not twice differentiable. On the other hand, this study brings us a single degree of differentiability away from a relativistic von Neumann no hidden variables theorem.« less
We present an algorithmic extension of a numerical optimization scheme for analytic capping potentials for use in mixed quantum-classical (quantummechanical/molecular mechanical, QM/MM) ab initio calculations. Our goal is to minimize bond-cleavage-induced perturbations in the electronic structure, measured by means of a suitable penalty functional. The optimization algorithm-a variant of the artificial bee colony (ABC) algorithm, which relies on swarm intelligence-couples deterministic (downhill gradient) and stochastic elements to avoid local minimum trapping. The ABC algorithm outperforms the conventional downhill gradient approach, if the penalty hypersurface exhibits wiggles that prevent a straight minimization pathway. We characterize the optimized capping potentials by computing NMR chemical shifts. This approach will increase the accuracy of QM/MM calculations of complex biomolecules.
Svizhenko, Alexei; Anantram, M. P.; Govindan, T. R.; Biegel, Bryan
2001-01-01
The steady state characteristics of MOSFETS that are of practical Interest are the drive current, off-current, dope of drain current versus drain voltage, and threshold voltage. In this section, we show that quantummechanical simulations yield significantly different results from drift-diffusion based methods. These differences arise because of the following quantummechanical features: (I) polysilicon gate depletion in a manner opposite to the classical case (II) dependence of the resonant levels in the channel on the gate voltage, (III) tunneling of charge across the gate oxide and from source to drain, (IV) quasi-ballistic flow of electrons. Conclusions dI/dV versus V does not increase in a manner commensurate with the increase in number of subbands. - The increase in dI/dV with bias is much smaller then the increase in the number of subbands - a consequence of bragg reflection. Our calculations show an increase in transmission with length of contact, as seen in experiments. It is desirable for molecular electronics applications to have a small contact area, yet large coupling. In this case, the circumferential dependence of the nanotube wave function dictates: - Transmission in armchair tubes saturates around unity - Transmission in zigzag tubes saturates at two.
This paper explains the delayed choice quantum eraser of Kim et al. (A delayed choice quantum eraser, 1999) in terms of the transactional interpretation (TI) of quantummechanics by Cramer (Rev Mod Phys 58:647, 1986, The quantum handshake, entanglement, nonlocality and transactions, 1986). It is kept deliberately mathematically simple to help explain the transactional technique. The emphasis is on a clear understanding of how the instantaneous "collapse" of the wave function due to a measurement at a specific time and place may be reinterpreted as a relativistically well-defined collapse over the entire path of the photon and over the entire transit time from slit to detector. This is made possible by the use of a retarded offer wave, which is thought to travel from the slits (or rather the small region within the parametric crystal where down-conversion takes place) to the detector and an advanced counter wave traveling backward in time from the detector to the slits. The point here is to make clear how simple the transactional picture is and how much more intuitive the collapse of the wave function becomes if viewed in this way. Also, any confusion about possible retro-causal signaling is put to rest. A delayed choice quantum eraser does not require any sort of backward in time communication. This paper makes the point that it is preferable to use the TI over the usual Copenhagen interpretation for a more intuitive understanding of the quantum eraser delayed choice experiment. Both methods give exactly the same end results and can be used interchangeably.
Klink, W.H.; Wickramasekara, S., E-mail: wickrama@grinnell.edu; Department of Physics, Grinnell College, Grinnell, IA 50112
2014-01-15
In previous work we have developed a formulation of quantummechanics in non-inertial reference frames. This formulation is grounded in a class of unitary cocycle representations of what we have called the Galilean line group, the generalization of the Galilei group that includes transformations amongst non-inertial reference frames. These representations show that in quantummechanics, just as is the case in classical mechanics, the transformations to accelerating reference frames give rise to fictitious forces. A special feature of these previously constructed representations is that they all respect the non-relativistic equivalence principle, wherein the fictitious forces associated with linear acceleration canmore » equivalently be described by gravitational forces. In this paper we exhibit a large class of cocycle representations of the Galilean line group that violate the equivalence principle. Nevertheless the classical mechanics analogue of these cocycle representations all respect the equivalence principle. -- Highlights: •A formulation of Galilean quantummechanics in non-inertial reference frames is given. •The key concept is the Galilean line group, an infinite dimensional group. •A large class of general cocycle representations of the Galilean line group is constructed. •These representations show violations of the equivalence principle at the quantum level. •At the classical limit, no violations of the equivalence principle are detected.« less
The theory of dense hydrogen plasmas beginning with the two component quantum grand partition function is reviewed. It is shown that ionization equilibrium and molecular dissociation equilibrium can be treated in the same manner with proper consideration of all two-body states. A quantum perturbation expansion is used to give an accurate calculation of the equation of state of the gas for any degree of dissociation and ionization. The statistical mechanical calculation of the plasma equation of state is intended for stellar interiors. The general approach is extended to the calculation of the equation of state of the outer layers of large planets.
Pothos & Busemeyer (P&B) argue that quantum probability (QP) provides a descriptive model of behavior and can also provide a rational analysis of a task. We discuss QP models using Marr's levels of analysis, arguing that they make most sense as algorithmic level theories. We also highlight the importance of having clear interpretations for basic mechanisms such as interference.
Accurate computation of the pKa value of a compound in solution is important but challenging. Here, a new mixing quantummechanical/molecular mechanical (QM/MM) Hamiltonian method is developed to simulate the free-energy change associated with the protonation/deprotonation processes in solution. The mixing Hamiltonian method is designed for efficient quantummechanical free-energy simulations by alchemically varying the nuclear potential, i.e., the nuclear charge of the transforming nucleus. In pKa calculation, the charge on the proton is varied in fraction between 0 and 1, corresponding to the fully deprotonated and protonated states, respectively. Inspired by the mixing potential QM/MM free energy simulation method developed previously [H. Hu and W. T. Yang, J. Chem. Phys. 2005, 123, 041102], this method succeeds many advantages of a large class of λ-coupled free-energy simulation methods and the linear combination of atomic potential approach. Theory and technique details of this method, along with the calculation results of the pKa of methanol and methanethiol molecules in aqueous solution, are reported. The results show satisfactory agreement with the experimental data.
Mozaffari, F. S.; Hassanabadi, H.; Sobhani, H.; Chung, W. S.
2018-05-01
In this paper, a conformable fractional quantummechanic has been introduced using three postulates. Then in such a formalism, Schr¨odinger equation, probability density, probability flux and continuity equation have been derived. As an application of considered formalism, a fractional-radial harmonic oscillator has been considered. After obtaining its wave function and energy spectrum, effects of the conformable fractional parameter on some quantities have been investigated and plotted for different excited states.
This dissertation begins with the argument that a preferred way of doing metaphysics is through philosophy of physics. An understanding of quantum physics is vital to answering questions such as: What counts as an individual object in physical ontology? Is the universe fundamentally indeterministic? Are indiscernibles identical? This study explores how the various modal interpretations of quantummechanics answer these sorts of questions; modal accounts are one of the two classes of interpretations along with so-called collapse accounts. This study suggests a new alternative within the class of modal views that yields a more plausible ontology, one in which the Principle of the Identity of Indisceribles is necessarily true. Next, it shows that modal interpretations can consistently deny that the universe must be fundamentally indeterministic so long as they accept certain other metaphysical commitments: either a perfect initial distribution of states in the universe or some form of primitive dispositional properties. Finally, the study sketches out a future research project for modal interpretations based on developing quantified quantum logic.
Methods of solution of the inverse scattering problem at fixed energy in quantummechanics are presented. Scattering experiments of a beam of particles at a nonrelativisitic energy by a target made up of particles are analyzed. The Schroedinger equation is used to develop the quantummechanical description of the system and one of several functions depending on the relative distance of the particles. The inverse problem is the construction of the potentials from experimental measurements.
More than 10 million billion photons of light strike a leaf each second. Incredibly, almost every red-coloured photon is captured by chlorophyll pigments and initiates steps to plant growth. Last year we reported that marine algae use quantummechanics in order to optimize photosynthesis [1], a process essential to its survival. These and other insights from the natural world promise to revolutionize our ability to harness the power of the sun. In a recent review [2] we described the principles learned from studies of various natural antenna complexes and suggested how to utilize that knowledge to shape future technologies. We forecast the need to develop ways to direct and regulate excitation energy flow using molecular organizations that facilitate feedback and control--not easy given that the energy is only stored for a billionth of a second. In this presentation I will describe new results that explain the observation and meaning of quantum-coherent energy transfer. [4pt] [1] Elisabetta Collini, Cathy Y. Wong, Krystyna E. Wilk, Paul M. G. Curmi, Paul Brumer, and Gregory D. Scholes, ``Coherently wired light-harvesting in photosynthetic marine algae at ambient temperature'' Nature 463, 644-648 (2010).[0pt] [2] Gregory D. Scholes, Graham R. Fleming, Alexandra Olaya-Castro and Rienk van Grondelle, ``Lessons from nature about solar light harvesting'' Nature Chem. 3, 763-774 (2011).
This article presents a general discussion of several aspects of our present understanding of quantummechanics. The emphasis is put on the very special correlations that this theory makes possible: They are forbidden by very general arguments based on realism and local causality. In fact, these correlations are completely impossible in any circumstance, except for very special situations designed by physicists especially to observe these purely quantum effects. Another general point that is emphasized is the necessity for the theory to predict the emergence of a single result in a single realization of an experiment. For this purpose, orthodox quantummechanics introduces a special postulate: the reduction of the state vector, which comes in addition to the Schrödinger evolution postulate. Nevertheless, the presence in parallel of two evolution processes of the same object (the state vector) may be a potential source for conflicts; various attitudes that are possible to avoid this problem are discussed in this text. After a brief historical introduction, recalling how the very special status of the state vector has emerged in quantummechanics, various conceptual difficulties are introduced and discussed. The Einstein-Podolsky-Rosen (EPR) theorem is presented with the help of a botanical parable, in a way that emphasizes how deeply the EPR reasoning is rooted into what is often called "scientific method." In another section the Greenberger-Horne-Zeilinger argument, the Hardy impossibilities, as well as the Bell-Kochen-Specker theorem are introduced in simple terms. The final two sections attempt to give a summary of the present situation: One section discusses nonlocality and entanglement as we see it presently, with brief mention of recent experiments; the last section contains a (nonexhaustive) list of various attitudes that are found among physicists, and that are helpful to alleviate the conceptual difficulties of quantummechanics.
Spekkens’ toy model is a non-contextual hidden variable model with an epistemic restriction, a constraint on what an observer can know about reality. The aim of the model, developed for continuous and discrete prime degrees of freedom, is to advocate the epistemic view of quantum theory, where quantum states are states of incomplete knowledge about a deeper underlying reality. Many aspects of quantummechanics and protocols from quantum information can be reproduced in the model. In spite of its significance, a number of aspects of Spekkens’ model remained incomplete. Formal rules for the update of states after measurement had not been written down, and the theory had only been constructed for prime-dimensional and infinite dimensional systems. In this work, we remedy this, by deriving measurement update rules and extending the framework to derive models in all dimensions, both prime and non-prime. Stabiliser quantummechanics (SQM) is a sub-theory of quantummechanics with restricted states, transformations and measurements. First derived for the purpose of constructing error correcting codes, it now plays a role in many areas of quantum information theory. Previously, it had been shown that Spekkens’ model was operationally equivalent to SQM in the case of odd prime dimensions. Here, exploiting known results on Wigner functions, we extend this to show that Spekkens’ model is equivalent to SQM in all odd dimensions, prime and non-prime. This equivalence provides new technical tools for the study of technically difficult compound-dimensional SQM.
Theoretical physics seems to be in a kind of schizophrenic state. Many phenomena in the observable macroscopic world obey nonlinear evolution equations, whereas the microscopic world is governed by quantummechanics, a fundamental theory that is supposedly linear. In order to combine these two worlds in a common formalism, at least one of them must sacrifice one of its dogmas. I claim that linearity in quantummechanics is not as essential as it apparently seems since quantummechanics can be reformulated in terms of nonlinear Riccati equations. In a first step, it will be shown where complex Riccati equations appear in time-dependent quantummechanics and how they can be treated and compared with similar space-dependent Riccati equations in supersymmetric quantummechanics. Furthermore, the time-independent Schrödinger equation can also be rewritten as a complex Riccati equation. Finally, it will be shown that (real and complex) Riccati equations also appear in many other fields of physics, like statistical thermodynamics and cosmology.
New Delhi metallo-β-lactamase-1 (NDM-1) has emerged as a major global threat to human health for its rapid rate of dissemination and ability to make pathogenic microbes resistant to almost all known β-lactam antibiotics. In addition, effective NDM-1 inhibitors have not been identified to date. In spite of the plethora of structural and kinetic data available, the accurate molecular characteristics of and details on the enzymatic reaction of NDM-1 hydrolyzing β-lactam antibiotics remain incompletely understood. In this study, a combined computational approach including molecular docking, molecular dynamics simulations and quantummechanics/molecular mechanics calculations was performed to characterize the catalytic mechanism of meropenem catalyzed by NDM-1. The quantummechanics/molecular mechanics results indicate that the ionized D124 is beneficial to the cleavage of the C-N bond within the β-lactam ring. Meanwhile, it is energetically favorable to form an intermediate if no water molecule coordinates to Zn2. Moreover, according to the molecular dynamics results, the conserved residue K211 plays a pivotal role in substrate binding and catalysis, which is quite consistent with previous mutagenesis data. Our study provides detailed insights into the catalytic mechanism of NDM-1 hydrolyzing meropenem β-lactam antibiotics and offers clues for the discovery of new antibiotics against NDM-1 positive strains in clinical studies.
Sellier, Jean Michel, E-mail: jeanmichel.sellier@parallel.bas.bg
2015-09-15
A formulation of non-relativistic quantummechanics 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
We discuss common features in mechanical, electromagnetic and quantum systems, supporting identical results for the transmission and reflection coefficients of waves arriving perpendicularly at a plane interface. Also, we briefly discuss the origin of special notions such as refractive index in quantummechanics, massive photons in wave guides and…
Quantum physics and fluid mechanics are the foundation of any understanding of the Earth's climate. In this talk I invoke three well-known aspects of quantummechanics to explore what will happen as the concentrations of greenhouse gases such as carbon dioxide continue to increase. Fluid dynamical models of the Earth's atmosphere, demonstrated here in live simulations, yield further insight into past, present, and future climates. Statistics of geophysical flows can, however, be ascertained directly without recourse to numerical simulation, using concepts borrowed from nonequilibrium statistical mechanicsootnotetextJ. B. Marston, E. Conover, and Tapio Schneider, ``Statistics of an Unstable Barotropic Jet from a Cumulant Expansion,'' arXiv:0705.0011, J. Atmos. Sci. (in press).. I discuss several other ways that theoretical physics may be able to contribute to a deeper understanding of climate changeootnotetextJ. Carlson, J. Harte, G. Falkovich, J. B. Marston, and R. Pierrehumbert, ``Physics of Climate Change'' 2008 Program of the Kavli Institute for Theoretical Physics..
In a thought-provoking paper, Couder and Fort [Phys. Rev. Lett. 97, 154101 (2006)] describe a version of the famous double-slit experiment performed with droplets bouncing on a vertically vibrated fluid surface. In the experiment, an interference pattern in the single-particle statistics is found even though it is possible to determine unambiguously which slit the walking droplet passes. Here we argue, however, that the single-particle statistics in such an experiment will be fundamentally different from the single-particle statistics of quantummechanics. Quantummechanical interference takes place between different classical paths with precise amplitude and phase relations. In the double-slit experiment with walking droplets, these relations are lost since one of the paths is singled out by the droplet. To support our conclusions, we have carried out our own double-slit experiment, and our results, in particular the long and variable slit passage times of the droplets, cast strong doubt on the feasibility of the interference claimed by Couder and Fort. To understand theoretically the limitations of wave-driven particle systems as analogs to quantummechanics, we introduce a Schrödinger equation with a source term originating from a localized particle that generates a wave while being simultaneously guided by it. We show that the ensuing particle-wave dynamics can capture some characteristics of quantummechanics such as orbital quantization. However, the particle-wave dynamics can not reproduce quantummechanics in general, and we show that the single-particle statistics for our model in a double-slit experiment with an additional splitter plate differs qualitatively from that of quantummechanics.
Quantum localization of classical mechanics within the BRST-BFV and BV (or field-antifield) quantization methods are studied. It is shown that a special choice of gauge fixing functions (or BRST-BFV charge) together with the unitary limit leads to Hamiltonian localization in the path integral of the BRST-BFV formalism. In turn, we find that a special choice of gauge fixing functions being proportional to extremals of an initial non-degenerate classical action together with a very special solution of the classical master equation result in Lagrangian localization in the partition function of the BV formalism.
Quantum Finance represents the synthesis of the techniques of quantum theory (quantummechanics and quantum field theory) to theoretical and applied finance. After a brief overview of the connection between these fields, we illustrate some of the methods of lattice simulations of path integrals for the pricing of options. The ideas are sketched out for simple models, such as the Black-Scholes model, where analytical and numerical results are compared. Application of the method to nonlinear systems is also briefly overviewed. More general models, for exotic or path-dependent options are discussed.
Anquez, M.; Robbins, B. A.; Bharath, H. M.; Boguslawski, M.; Hoang, T. M.; Chapman, M. S.
2016-04-01
The dynamics of a quantum phase transition are explored using slow quenches from the polar to the broken-axisymmetry phases in a small spin-1 ferromagnetic Bose-Einstein condensate. Measurements of the evolution of the spin populations reveal a power-law scaling of the temporal onset of excitations versus quench speed as predicted from quantum extensions of the Kibble-Zurek mechanism. The satisfactory agreement of the measured scaling exponent with the analytical theory and numerical simulations provides experimental confirmation of the quantum Kibble-Zurek model.
For a long time microscopic physical descriptions of biological processes have been based on quantummechanical concepts and tools, and routinely employed by chemical physicists and quantum chemists. However, the last ten years have witnessed new developments on these studies from a different perspective, rooted in the framework of quantum information theory. The process that more, than others, has been subject of intense research is the transfer of excitation energy in photosynthetic light-harvesting complexes, a consequence of the unexpected experimental discovery of oscillating signals in such highly noisy systems. The fundamental interdisciplinary nature of this research makes it extremely fascinating, but can also constitute an obstacle to its advance. Here in this review our objective is to provide an essential summary of the progress made in the theoretical description of excitation energy dynamics in photosynthetic systems from a quantummechanical perspective, with the goal of unifying the language employed by the different communities. This is initially realized through a stepwise presentation of the fundamental building blocks used to model excitation transfer, including protein dynamics and the theory of open quantum system. Afterwards, we shall review how these models have evolved as a consequence of experimental discoveries; this will lead us to present the numerical techniques that have been introduced to quantitatively describe photo-absorbed energy dynamics. Finally, we shall discuss which mechanisms have been proposed to explain the unusual coherent nature of excitation transport and what insights have been gathered so far on the potential functional role of such quantum features.
The major title of this dissertation, 'From first principles,' is a phase often heard in the study of thermodynamics and quantummechanics. These words embody a powerful idea in the physical sciences; namely, that it is possible to distill the complexities of nature into a set of simple, well defined mathematical laws from which specific relations can then be derived . In thermodynamics, these fundamental laws are immediately familiar to the physical scientist by their numerical order: the First, Second and Third Laws. However, the subject of the present volume is quantummechanics-specifically, non-relativistic quantummechanics, which is appropriate formore » most systems of chemical interest.« less
As shown in the EPR paper (Einstein, Podolsky e Rosen, 1935), QuantumMechanics is a non-local Theory. The Bell theorem and the successive experiments ruled out the possibility of explaining quantum correlations using only local hidden variables models. Some authors suggested that quantum correlations could be due to superluminal communications that propagate isotropically with velocity vt > c in a preferred reference frame. For finite values of vt and in some special cases, QuantumMechanics and superluminal models lead to different predictions. So far, no deviations from the predictions of QuantumMechanics have been detected and only lower bounds for the superluminal velocities vt have been established. Here we describe a new experiment that increases the maximum detectable superluminal velocities and we give some preliminary results.
``The history of science, to my knowledge,'' wrote Thomas Kuhn, describing the years just prior to the development of matrix and wave mechanics, ``offers no equally clear, detailed, and cogent example of the creative functions of normal science and crisis.'' By 1924, most quantum theorists shared a sense that there was much wrong with all extant atomic models. Yet not all shared equally in the sense that the failure was either terribly surprising or particularly demoralizing. Not all agreed, that is, that a crisis for Bohr-like models was a crisis for quantum theory. This paper attempts to answer four questions: two about history, two about memory. First, which sub-groups of the quantum theoretical community saw themselves and their field in a state of crisis in the early 1920s? Second, why did they do so, and how was a sense of crisis related to their theoretical practices in physics? Third, do we regard the years before 1925 as a crisis because they were followed by the quantummechanical revolution? And fourth, to reverse the last question, were we to call into the question the existence of a crisis (for some at least) does that make a subsequent revolution less revolutionary?
Compares two approaches to strong absorption in elementary quantummechanics; the black sphere and a model based on the continuum theory of nuclear reactions. Examines the application to proton-antiproton interactions at low momenta and concludes that the second model is the appropriate and simplest to use. (Author/GA)
Aeppli, G.; Department of Physics and Astronomy, University College of London, London
Atomic physics is undergoing a large revival because of the possibility of trapping and cooling ions and atoms both for individual quantum control as well as collective quantum states, such as Bose-Einstein condensates. The present lectures start from the 'atomic' physics of isolated atoms in semiconductors and insulators and proceed to coupling them together to yield magnets undergoing quantum phase transitions as well as displaying novel quantum states with no classical analogs. The lectures are based on: G.-Y. Xu et al., Science 317, 1049-1052 (2007); G. Aeppli, P. Warburton, C. Renner, BT Technology Journal, 24, 163-169 (2006); H. M. Ronnowmore » et al., Science 308, 392-395 (2005) and N. Q. Vinh et al., PNAS 105, 10649-10653 (2008).« less
Röhrig, Robin; Schering, Philipp; Gravert, Lars B.; Fauseweh, Benedikt; Uhrig, Götz S.
2018-04-01
The electronic spin in quantum dots can be described by central spin models (CSMs) with a very large number Neff≈104 to 106 of bath spins posing a tremendous challenge to theoretical simulations. Here, a fully quantummechanical theory is developed for the limit Neff→∞ by means of iterated equations of motion (iEoM). We find that the CSM can be mapped to a four-dimensional impurity coupled to a noninteracting bosonic bath in this limit. Remarkably, even for infinite bath the CSM does not become completely classical. The data obtained by the proposed iEoM approach are tested successfully against data from other, established approaches. Thus the iEoM mapping extends the set of theoretical tools that can be used to understand the spin dynamics in large CSMs.
Gao, Jiali; Truhlar, Donald G; Wang, Yingjie; Mazack, Michael J M; Löffler, Patrick; Provorse, Makenzie R; Rehak, Pavel
2014-09-16
Conspectus Molecular mechanical force fields have been successfully used to model condensed-phase and biological systems for a half century. By means of careful parametrization, such classical force fields can be used to provide useful interpretations of experimental findings and predictions of certain properties. Yet, there is a need to further improve computational accuracy for the quantitative prediction of biomolecular interactions and to model properties that depend on the wave functions and not just the energy terms. A new strategy called explicit polarization (X-Pol) has been developed to construct the potential energy surface and wave functions for macromolecular and liquid-phase simulations on the basis of quantummechanics rather than only using quantummechanical results to fit analytic force fields. In this spirit, this approach is called a quantummechanical force field (QMFF). X-Pol is a general fragment method for electronic structure calculations based on the partition of a condensed-phase or macromolecular system into subsystems ("fragments") to achieve computational efficiency. Here, intrafragment energy and the mutual electronic polarization of interfragment interactions are treated explicitly using quantummechanics. X-Pol can be used as a general, multilevel electronic structure model for macromolecular systems, and it can also serve as a new-generation force field. As a quantum chemical model, a variational many-body (VMB) expansion approach is used to systematically improve interfragment interactions, including exchange repulsion, charge delocalization, dispersion, and other correlation energies. As a quantummechanical force field, these energy terms are approximated by empirical functions in the spirit of conventional molecular mechanics. This Account first reviews the formulation of X-Pol, in the full variationally correct version, in the faster embedded version, and with systematic many-body improvements. We discuss illustrative examples
Sternberg, James; Ovchinnikov, S. Yu.; Macek, J. H.
2009-05-01
Although the Fermi shuttle was originally proposed as an explanation for highly energetic cosmic rays, it is also a mechanism for the production of high energy electrons in atomic collisions [1]. The Fermi shuttle is usually thought of as a classical effect and most models of this process rely on classical or semi-classical approximations. In this work we explore several quantummechanical models for ion-atom collisions and examine the evidence for the Fermi shuttle in these models. [4pt] [1] B. Sulik, Cs. Koncz, K. Tok'esi, A. Orb'an, and D. Ber'enyi, Phys Rev. Lett. 88 073201 (2002)
Deerfield, David, II; Davis, Charles H.; Wymore, Troy; Stafford, Darrel W.; Pedersen, Lee G.
Possible model, but simplistic, mechanisms for the action of vitamin K epoxide reductase (VKOR) are investigated with quantummechanical methods (B3LYP/6-311G**). The geometries of proposed model intermediates in the mechanisms are energy optimized. Finally, the energetics of the proposed (pseudo-enzymatic) pathways are compared. We find that the several pathways are all energetically feasible. These results will be useful for designing quantummechanical/molecular mechanical method (QM/MM) studies of the enzymatic pathway once three-dimensional structural data are determined and available for VKOR.
exponent , reflects the screening of an electron in a given orbital by the interior electrons in the atom or molecule. In practice, when studying...Basis sets have evolved over the years in molecular quantummechanics until sets of orbital exponents for the different atoms composing the molecule have...and R. P. Hurst , J. Chem. Phys. 46, 2356 (1967); S. P. LickmannI and J. W. Moskowitz, J. Chem. Phys. 54, 3622 7T971). 26. T. H. Dunning, J. Chem. Phys
The performance in finite time of a quantum-mechanical Brayton engine cycle is discussed, without introduction of temperature. The engine model consists of two quantum isoenergetic and two quantum isobaric processes, and works with a single particle in a harmonic trap. Directly employing the finite-time thermodynamics, the efficiency at maximum power output is determined. Extending the harmonic trap to a power-law trap, we find that the efficiency at maximum power is independent of any parameter involved in the model, but depends on the confinement of the trapping potential.
Bertolami, Orfeu; Bernardini, Alex E.; Leal, Pedro
2018-01-01
Some fundamental aspects related with the construction of Robertson-Schrödinger-like uncertainty-principle inequalities are reported in order to provide an overall description of quantumness, separability and nonlocality of quantum systems in the noncommutative phase-space. Some consequences of the deformed noncommutative algebra are also considered in physical systems of interest.
Perturbative bulk reconstruction in AdS/CFT starts by representing a free bulk field ϕ (0) as a smeared operator in the CFT. A series of 1 /N corrections must be added to ϕ (0) to represent an interacting bulk field ϕ. These corrections have been determined in the literature from several points of view. Here we develop a new perspective. We show that correlation functions involving ϕ (0) suffer from ambiguities due to analytic continuation. As a result ϕ (0) fails to be a well-defined linear operator in the CFT. This means bulk reconstruction can be understood as a procedure for building up well-defined operators in the CFT which thereby singles out the interacting field ϕ. We further propose that the difficulty with defining ϕ (0) as a linear operator can be re-interpreted as a breakdown of associativity. Presumably ϕ (0) can only be corrected to become an associative operator in perturbation theory. This suggests that quantummechanics in the bulk is only valid in perturbation theory around a semiclassical bulk geometry.
Understanding of the electroluminescence (EL) mechanism in optoelectronic devices is imperative for further optimization of their efficiency and effectiveness. Here, a quantummechanical approach is formulated for modeling the EL processes in nanoscale light emitting diodes (LED). Based on non-equilibrium Green's function quantum transport equations, interactions with the electromagnetic vacuum environment are included to describe electrically driven light emission in the devices. The presented framework is illustrated by numerical simulations of a silicon nanowire LED device. EL spectra of the nanowire device under different bias voltages are obtained and, more importantly, the radiation pattern and polarization of optical emission can be determined using the current approach. This work is an important step forward towards atomistic quantummechanical modeling of the electrically induced optical response in nanoscale systems.
This paper describes the effects of a complex scalar scaling field on quantummechanics. The field origin is an extension of the gauge freedom for basis choice in gauge theories to the underlying scalar field. The extension is based on the idea that the value of a number at one space time point does not determine the value at another point. This, combined with the description of mathematical systems as structures of different types, results in the presence of separate number fields and vector spaces as structures, at different space time locations. Complex number structures and vector spaces at eachmore » location are scaled by a complex space time dependent scaling factor. The effect of this scaling factor on several physical and geometric quantities has been described in other work. Here the emphasis is on quantummechanics of one and two particles, their states and properties. Multiparticle states are also briefly described. The effect shows as a complex, nonunitary, scalar field connection on a fiber bundle description of nonrelativistic quantummechanics. Here, the lack of physical evidence for the presence of this field so far means that the coupling constant of this field to fermions is very small. It also means that the gradient of the field must be very small in a local region of cosmological space and time. Outside this region, there are no restrictions on the field gradient.« less
A philosophy of physics called "linguistic empiricism" is presented and applied to the interpretation problem of quantummechanics. This philosophical position is based on the works of Jacques Derrida. The main propositions are (i) that meaning, included the meaning attached to observations, are language-dependent and (ii) that mathematics in physics should be considered as a proper language, not necessary translatable to a more basic language of intuition and immediate experience. This has fundamental implications for quantummechanics, which is a mathematically coherent and consistent theory; its interpretation problem is associated with its lack of physical images expressible in ordinary language.
As part of an ongoing investigation of students' learning in first semester upper-division quantummechanics, we needed a high-quality conceptual assessment instrument for comparing outcomes of different curricular approaches. The process of developing such a tool started with converting a preliminary version of a 14-item open-ended quantum…
Despite the fact that it has been known since the time of Heisenberg that quantum operators obey a quantum version of Newton's laws, students are often told that derivations of quantummechanics must necessarily follow from the Hamiltonian or Lagrangian formulations of mechanics. Here, we first derive the existing Heisenberg equations of motion from Newton's laws and the uncertainty principle using only the equations F=\\frac{dP}{dt}, P=m\\frac{dV}{dt}, and [X, P] = i. Then, a new expression for the propagator is derived that makes a connection between time evolution in quantummechanics and the motion of a classical particle under Newton's laws. The propagator is solved for three cases where an exact solution is possible: (1) the free particle; (2) the harmonic oscillator; and (3) a constant force, or linear potential in the standard interpretation. We then show that for a general for a general force F(X), by Taylor expanding X(t) in time, we can use this methodology to reproduce the Feynman path integral formula for the propagator. Such a picture may be useful for students as they make the transition from classical to quantummechanics and help solidify the equivalence of the Hamiltonian, Lagrangian, and Newtonian pictures of physics in their minds.
To find the Hermitian phase operator of a single-mode electromagnetic field in quantummechanics, the Schr{umlt o}dinger representation is extended to a larger Hilbert space augmented by states with infinite excitation by nonstandard analysis. The Hermitian phase operator is shown to exist on the extended Hilbert space. This operator is naturally considered as the controversial limit of the approximate phase operators on finite dimensional spaces proposed by Pegg and Barnett. The spectral measure of this operator is a Naimark extension of the optimal probability operator-valued measure for the phase parameter found by Helstrom. Eventually, the two promising approaches to themore » statistics of the phase in quantummechanics are synthesized by means of the Hermitian phase operator in the macroscopic extension of the Schr{umlt o}dinger representation. {copyright} 1997 Academic Press, Inc.« less
We have developed an app for iOS-based smart-phones/tablets that allows a 3-D, complex phase-based colorful visualization of hydrogen atom wave functions. Several important features of the quantum behavior of atomic orbitals can easily be made evident, thus making this app a useful companion in introductory modern physics classes. There are many reasons why quantummechanical systems and phenomena are difficult both to teach and deeply understand. They are described by equations that are generally hard to visualize, and they often oppose the so-called "common sense" based on the human perception of the world, which is built on mental images such as locality and causality. Moreover students cannot have direct experience of those systems and solutions, and generally do not even have the possibility to refer to pictures, videos, or experiments to fill this gap. Teachers often encounter quite serious troubles in finding out a sensible way to speak about the wonders of quantum physics at the high school level, where complex formalisms are not accessible at all. One should however consider that this is quite a common issue in physics and, more generally, in science education. There are plenty of natural phenomena whose models (not only at microscopic and atomic levels) are of difficult, if not impossible, visualization. Just think of certain kinds of waves, fields of forces, velocities, energy, angular momentum, and so on. One should also notice that physical reality is not the same as the images we make of it. Pictures (formal, abstract ones, as well as artists' views) are a convenient bridge between these two aspects.
The subjective Everettian approach to quantummechanics presented by Deutsch and Wallace fails to constitute an empirically viable theory of quantum phenomena. The decision theoretic implementation of the Born rule realized in this approach provides no basis for rejecting Everettian quantummechanics in the face of empirical data that contradicts the Born rule. The approach of Greaves and Myrvold, which provides a subjective implementation of the Born rule as well but derives it from empirical data rather than decision theoretic arguments, avoids the problem faced by Deutsch and Wallace and is empirically viable. However, there is good reason to cast doubts on its scientific value.
Pöschl-Teller-driven solutions for quantummechanical fluctuations are triggered off by single scalar field theories obtained through a systematic perturbative procedure for generating deformed defects. The analytical properties concerning the quantum fluctuations in one-dimension, zero-mode states, first- and second-excited states, and energy density profiles are all obtained from deformed topological and non-topological structures supported by real scalar fields. Results are firstly derived from an integrated λϕ4 theory, with corresponding generalizations applied to starting λχ4 and sine-Gordon theories. By focusing our calculations on structures supported by the λϕ4 theory, the outcome of our study suggests an exact quantitative correspondence to Pöschl-Teller-driven systems. Embedded into the perturbative quantummechanics framework, such a correspondence turns into a helpful tool for computing excited states and continuous mode solutions, as well as their associated energy spectrum, for quantum fluctuations of perturbatively deformed structures. Perturbative deformations create distinct physical scenarios in the context of exactly solvable quantum systems and may also work as an analytical support for describing novel braneworld universes embedded into a 5-dimensional gravity bulk.
We study the quantum-mechanical generalization of force or pressure, and then we extend the classical thermodynamic isobaric process to quantum-mechanical systems. Based on these efforts, we are able to study the quantum version of thermodynamic cycles that consist of quantum isobaric processes, such as the quantum Brayton cycle and quantum Diesel cycle. We also consider the implementation of the quantum Brayton cycle and quantum Diesel cycle with some model systems, such as single particle in a one-dimensional box and single-mode radiation field in a cavity. These studies lay the microscopic (quantum-mechanical) foundation for Szilard-Zurek single-molecule engine.
The underpinning of the universe is quantummechanics. It can be used to explain the observed particle and wave nature of atoms. Atom interferometry uses the wave characteristics of atoms to investigate fundamental physics and advance our understanding of the macroscopic world. NASA is working with Dr. Mark Kasevich to apply this technology to advance astrophysics and improve navigation. In his seminar, Kasevich will delve into the world of atom interferometry, gravitational waves and quantum sensors.
Biological macromolecules, such as proteins or nucleic acids, are (still) molecules and thus they follow the same chemical rules that any simple molecule follows, even if their size generally renders accurate studies unhelpful. However, in the context of drug discovery, a detailed analysis of ligand association is required for understanding or predicting their interactions and hybrid quantummechanics/molecular mechanics (QM/MM) computations are relevant tools to help elucidate this process. In this review, the authors explore the use of QM/MM for drug discovery. After a brief description of the molecular mechanics (MM) technique, the authors describe the subtractive and additive techniques for QM/MM computations. The authors then present several application cases in topics involved in drug discovery. QM/MM have been widely employed during the last decades to study chemical processes such as enzyme-inhibitor interactions. However, despite the enthusiasm around this area, plain MM simulations may be more meaningful than QM/MM. To obtain reliable results, the authors suggest fixing several keystone parameters according to the underlying chemistry of each studied system.
Biological macromolecules, such as proteins or nucleic acids, are (still) molecules and thus they follow the same chemical rules that any simple molecule follows, even if their size generally renders accurate studies unhelpful. However, in the context of drug discovery, a detailed analysis of ligand association is required for understanding or predicting their interactions and hybrid quantummechanics/molecular mechanics (QM/MM) computations are relevant tools to help elucidate this process. Areas covered: In this review, the authors explore the use of QM/MM for drug discovery. After a brief description of the molecular mechanics (MM) technique, the authors describe the subtractive and additive techniques for QM/MM computations. The authors then present several application cases in topics involved in drug discovery. Expert opinion: QM/MM have been widely employed during the last decades to study chemical processes such as enzyme-inhibitor interactions. However, despite the enthusiasm around this area, plain MM simulations may be more meaningful than QM/MM. To obtain reliable results, the authors suggest fixing several keystone parameters according to the underlying chemistry of each studied system.
A scheme to achieve strong quantum squeezing of a mechanical resonator in a membrane-in-the-middle optomechanical system is developed. To this end, simultaneous linear and nonlinear coupling between the mechanical resonator and the cavity modes is applied. A two-tone driving light field, comprising unequal red-detuned and blue-detuned sidebands, helps in generating a coherent feedback force through the linear coupling with the membrane resonator. Another driving light field with its amplitude modulated at twice the mechanical frequency drives the mechanical parametric amplification through a second-order coupling with the resonator. The combined effect produces strong quantum squeezing of the mechanical state. The proposed scheme is quite robust to excess second-order coupling observed in coherent feedback operations and can suppress the fluctuations in the mechanical quadrature to far below the zero point and achieve strong squeezing (greater than 10 dB) for realistic parameters.
The known methods, due for instance to G.W. Mackey and T.F. Jordan, which exploit the transformation properties with respect to the Euclidean and Galileian group to determine the formalism of the Quantum Theory of a localizable particle, fail in the case that the considered transformations are not symmetries of the physical system. In the present work we show that the formalism of standard QuantumMechanics for a particle without spin can be completely recovered by exploiting the covariance properties with respect to the group of Euclidean transformations, without requiring that these transformations are symmetries of the physical system.
Wang, Bo; Yang, Ke R; Xu, Xuefei; Isegawa, Miho; Leverentz, Hannah R; Truhlar, Donald G
2014-09-16
Conspectus The development of more efficient and more accurate ways to represent reactive potential energy surfaces is a requirement for extending the simulation of large systems to more complex systems, longer-time dynamical processes, and more complete statistical mechanical sampling. One way to treat large systems is by direct dynamics fragment methods. Another way is by fitting system-specific analytic potential energy functions with methods adapted to large systems. Here we consider both approaches. First we consider three fragment methods that allow a given monomer to appear in more than one fragment. The first two approaches are the electrostatically embedded many-body (EE-MB) expansion and the electrostatically embedded many-body expansion of the correlation energy (EE-MB-CE), which we have shown to yield quite accurate results even when one restricts the calculations to include only electrostatically embedded dimers. The third fragment method is the electrostatically embedded molecular tailoring approach (EE-MTA), which is more flexible than EE-MB and EE-MB-CE. We show that electrostatic embedding greatly improves the accuracy of these approaches compared with the original unembedded approaches. Quantummechanical fragment methods share with combined quantummechanical/molecular mechanical (QM/MM) methods the need to treat a quantummechanical fragment in the presence of the rest of the system, which is especially challenging for those parts of the rest of the system that are close to the boundary of the quantummechanical fragment. This is a delicate matter even for fragments that are not covalently bonded to the rest of the system, but it becomes even more difficult when the boundary of the quantummechanical fragment cuts a bond. We have developed a suite of methods for more realistically treating interactions across such boundaries. These methods include redistributing and balancing the external partial atomic charges and the use of tuned fluorine
We review the first successes and failures of a "new wave" of quantum chemistry-based approaches to the treatment of protein/ligand interactions. These approaches share the use of "enhanced", dispersion (D), and/or hydrogen-bond (H) corrected density functional theory (DFT) or semi-empirical quantummechanical (SQM) methods, in combination with ensemble weighting techniques of some form to capture entropic effects. Benchmark and model system calculations in comparison to high-level theoretical as well as experimental references have shown that both DFT-D (dispersion-corrected density functional theory) and SQM-DH (dispersion and hydrogen bond-corrected semi-empirical quantummechanical) perform much more accurately than older DFT and SQM approaches and also standard docking methods. In addition, DFT-D might soon become and SQM-DH already is fast enough to compute a large number of binding modes of comparably large protein/ligand complexes, thus allowing for a more accurate assessment of entropic effects.
Fares, H.; Yamada, M.; Chiadroni, E.; Ferrario, M.
2018-05-01
In the previous classical theory of the low-gain free-electron laser (FEL) oscillators, the electron is described as a point-like particle, a delta function in the spatial space. On the other hand, in the previous quantum treatments, the electron is described as a plane wave with a single momentum state, a delta function in the momentum space. In reality, an electron must have statistical uncertainties in the position and momentum domains. Then, the electron is neither a point-like charge nor a plane wave of a single momentum. In this paper, we rephrase the theory of the low-gain FEL where the interacting electron is represented quantummechanically by a plane wave with a finite spreading length (i.e., a wave packet). Using the concepts of the transformation of reference frames and the statistical quantummechanics, an expression for the single-pass radiation gain is derived. The spectral broadening of the radiation is expressed in terms of the spreading length of an electron, the relaxation time characterizing the energy spread of electrons, and the interaction time. We introduce a comparison between our results and those obtained in the already known classical analyses where a good agreement between both results is shown. While the correspondence between our results and the classical results are shown, novel insights into the electron dynamics and the interaction mechanism are presented.
Geracie, Michael; Haehl, Felix M.; Loganayagam, R.; Narayan, Prithvi; Ramirez, David M.; Rangamani, Mukund
2018-05-01
We examine, in a quantummechanical setting, the Hilbert space representation of the Becchi, Rouet, Stora, and Tyutin (BRST) symmetry associated with Schwinger-Keldysh path integrals. This structure had been postulated to encode important constraints on influence functionals in coarse-grained systems with dissipation, or in open quantum systems. Operationally, this entails uplifting the standard Schwinger-Keldysh two-copy formalism into superspace by appending BRST ghost degrees of freedom. These statements were previously argued at the level of the correlation functions. We provide herein a complementary perspective by working out the Hilbert space structure explicitly. Our analysis clarifies two crucial issues not evident in earlier works: first, certain background ghost insertions necessary to reproduce the correct Schwinger-Keldysh correlators arise naturally, and, second, the Schwinger-Keldysh difference operators are systematically dressed by the ghost bilinears, which turn out to be necessary to give rise to a consistent operator algebra. We also elaborate on the structure of the final state (which is BRST closed) and the future boundary condition of the ghost fields.
In this work, our goal is to examine the attitude of the Greek scientific community towards QuantumMechanics and establish the history of teaching of this theory in Greece. We have examined Physics textbooks written by professors of the University of Athens, as well as records of public speeches, university yearbooks from 1923 to 1970, articles…
We shall argue in this paper that a central piece of modern physics does not really belong to physics at all but to elementary probability theory. Given a joint probability distribution J on a set of random variables containing x and y, define a link between x and y to be the condition x=y on J. Define the {\\it state} D of a link x=y as the joint probability distribution matrix on x and y without the link. The two core laws of quantummechanics are the Born probability rule, and the unitary dynamical law whose best known form is the Schrodinger's equation. Von Neumann formulated these two laws in the language of Hilbert space as prob(P) = trace(PD) and D'T = TD respectively, where P is a projection, D and D' are (von Neumann) density matrices, and T is a unitary transformation. We'll see that if we regard link states as density matrices, the algebraic forms of these two core laws occur as completely general theorems about links. When we extend probability theory by allowing cases to count negatively, we find that the Hilbert space framework of quantummechanics proper emerges from the assumption that all D's are symmetrical in rows and columns. On the other hand, Markovian systems emerge when we assume that one of every linked variable pair has a uniform probability distribution. By representing quantum and Markovian structure in this way, we see clearly both how they differ, and also how they can coexist in natural harmony with each other, as they must in quantum measurement, which we'll examine in some detail. Looking beyond quantummechanics, we see how both structures have their special places in a much larger continuum of formal systems that we have yet to look for in nature.
The double-well potential is arguably one of the most important potentials in quantummechanics, because the solution contains the notion of a state as a linear superposition of "classical" states, a concept which has become very important in quantum information theory. It is therefore desirable to have solutions to simple double-well potentials…
The masses of the quarks in the Poincaré-invariant quantummechanics are the constituent masses. Even in this framework it is possible to obtain an estimate of the constituent quark masses from the Ward identity for the axial current ant the current quark masses.
Quantum optomechanics provides a universal tool to achieve the quantum control of mechanical motion. It does that in devices spanning a vast range of parameters, with mechanical frequencies from a few Hertz to GHz, and with masses from 10-20 g to several kilos. Its underlying ideas can be traced back to the study of gravitational wave antennas, quantum optics, cavity QED and laser cooling which, when combined with the recent availability of advanced micromechanical and nanomechanical devices, opens a path to the realization of macroscopic mechanical systems that operate deep in the quantum regime. At the fundamental level this development paves the way to experiments that will lead to a more profound understanding of quantummechanics; and from the point of view of applications, quantum optomechanical techniques will provide motion and force sensing near the fundamental limit imposed by quantummechanics (quantum metrology) and significantly expand the toolbox of quantum information science. After a brief summary of key historical developments, the talk will give a broad overview of the current state of the art of quantum optomechanics, and comment on future prospects both in applied and in fundamental science. Work supported by NSF, ARO and the DARPA QuASAR and ORCHID programs.
The transactional interpretation of quantummechanics, following the time-symmetric formulation of electrodynamics, uses retarded and advanced solutions of the Schrödinger equation and its complex conjugate to understand quantum phenomena by means of transactions. A transaction occurs between an emitter and a specific absorber when the emitter has received advanced waves from all possible absorbers. Advanced causation always raises the specter of paradoxes, and it must be addressed carefully. In particular, different devices involving contingent absorbers or various types of interaction-free measurements have been proposed as threatening the original version of the transactional interpretation. These proposals will be analyzed by examining in each case the configuration of absorbers and, in the special case of the so-called quantum liar experiment, by carefully following the development of retarded and advanced waves through the Mach-Zehnder interferometer. We will show that there is no need to resort to the hierarchy of transactions that some have proposed, and will argue that the transactional interpretation is consistent with the block-universe picture of time.
In PT-symmetric quantummechanics a fundamental principle of quantummechanics, that the Hamiltonian must be Hermitian, is replaced by another set of requirements, including notably symmetry under PT, where P denotes parity and T denotes time reversal. Here we study the role of boundary conditions in PT-symmetric quantummechanics by constructing a simple model that is the PT-symmetric analog of a particle in a box. The model has the usual particle-in-a-box Hamiltonian but boundary conditions that respect PT symmetry rather than Hermiticity. We find that for a broad class of PT-symmetric boundary conditions the model respects the condition of unbroken PT symmetry, namely, that the Hamiltonian and the symmetry operator PT have simultaneous eigenfunctions, implying that the energy eigenvalues are real. We also find that the Hamiltonian is self-adjoint under the PT-symmetric inner product. Thus we obtain a simple soluble model that fulfills all the requirements of PT-symmetric quantummechanics. In the second part of this paper we formulate a variational principle for PT-symmetric quantummechanics that is the analog of the textbook Rayleigh-Ritz principle. Finally we consider electromagnetic analogs of the PT-symmetric particle in a box. We show that the isolated particle in a box may be realized as a Fabry-Perot cavity between an absorbing medium and its conjugate gain medium. Coupling the cavity to an external continuum of incoming and outgoing states turns the energy levels of the box into sharp resonances. Remarkably we find that the resonances have a Breit-Wigner line shape in transmission and a Fano line shape in reflection; by contrast, in the corresponding Hermitian case the line shapes always have a Breit-Wigner form in both transmission and reflection.
Klink, W.H., E-mail: william-klink@uiowa.edu; Wickramasekara, S., E-mail: wickrama@grinnell.edu; Department of Physics, Grinnell College, Grinnell, IA 50112
2013-09-15
This is the fourth in a series of papers on developing a formulation of quantummechanics in non-inertial reference frames. This formulation is grounded in a class of unitary cocycle representations of what we have called the Galilean line group, the generalization of the Galilei group to include transformations amongst non-inertial reference frames. These representations show that in quantummechanics, just as the case in classical mechanics, the transformations to accelerating reference frames give rise to fictitious forces. In previous work, we have shown that there exist representations of the Galilean line group that uphold the non-relativistic equivalence principle asmore » well as representations that violate the equivalence principle. In these previous studies, the focus was on linear accelerations. In this paper, we undertake an extension of the formulation to include rotational accelerations. We show that the incorporation of rotational accelerations requires a class of loop prolongations of the Galilean line group and their unitary cocycle representations. We recover the centrifugal and Coriolis force effects from these loop representations. Loops are more general than groups in that their multiplication law need not be associative. Hence, our broad theoretical claim is that a Galilean quantum theory that holds in arbitrary non-inertial reference frames requires going beyond groups and group representations, the well-established framework for implementing symmetry transformations in quantummechanics. -- Highlights: •A formulation of Galilean quantummechanics in non-inertial reference frames is presented. •The Galilei group is generalized to infinite dimensional Galilean line group. •Loop prolongations of Galilean line group contain central extensions of Galilei group. •Unitary representations of the loops are constructed. •These representations lead to terms in the Hamiltonian corresponding to fictitious forces, including centrifugal and
A characteristic feature of quantum cascade lasers is their unipolar carrier transport. We exploit this feature and realize nominally symmetric active regions for terahertz quantum cascade lasers, which should yield equal performance with either bias polarity. However, symmetric devices exhibit a strongly bias polarity dependent performance due to growth direction asymmetries, making them an ideal tool to study the related scattering mechanisms. In the case of an InGaAs/GaAsSb heterostructure, the pronounced interface asymmetry leads to a significantly better performance with negative bias polarity and can even lead to unidirectionally working devices, although the nominal band structure is symmetric. The results are a direct experimental proof that interface roughness scattering has a major impact on transport/lasing performance.
We reformulate Super QuantumMechanics in the context of integral forms. This framework allows to interpolate between different actions for the same theory, connected by different choices of Picture Changing Operators (PCO). In this way we retrieve component and superspace actions, and prove their equivalence. The PCO are closed integral forms, and can be interpreted as super Poincar\\'e duals of bosonic submanifolds embedded into a supermanifold.. We use them to construct Lagrangians that are top integral forms, and therefore can be integrated on the whole supermanifold. The $D=1, ~N=1$ and the $D=1,~ N=2$ cases are studied, in a flat and in a curved supermanifold. In this formalism we also consider coupling with gauge fields, Hilbert space of quantum states and observables.
Points out that quantummechanics interpretations, using Heisenberg's Uncertainty Relations for the position and momentum of an electron, have their drawbacks. The interpretations are limited to the Schrodinger theory and fail to take into account either spin or relativity. Shows why spin cannot be ignored. (Author/GA)
Variational methods in quantummechanics are customarily presented as invaluable techniques to find approximate estimates of ground state energies. In the present paper a short catalogue of different celebrated potential distributions (both 1D and 3D), for which an exact and complete (energy and wavefunction) ground state determination can be achieved in an elementary way, is illustrated. No previous knowledge of calculus of variations is required. Rather, in all presented cases the exact energy functional minimization is achieved by using only a couple of simple mathematical tricks: ‘completion of square’ and integration by parts. This makes our approach particularly suitable for undergraduates. Moreover, the key role played by particle localization is emphasized through the entire analysis. This gentle introduction to the variational method could also be potentially attractive for more expert students as a possible elementary route toward a rather advanced topic on quantummechanics: the factorization method. Such an unexpected connection is outlined in the final part of the paper.
In the early 1960s, a PhD student in physics, Costas Papaliolios, designed a simple—and playful—system of Polaroid polarizer filters with a specific goal in mind: explaining the core principles behind Julian Schwinger's quantummechanical measurement algebra, developed at Harvard in the late 1940s and based on the Stern-Gerlach experiment confirming the quantization of electron spin. Papaliolios dubbed his invention "quantum toys." This article looks at the origins and function of this amusing pedagogical device, which landed half a century later in the Collection of Historical Scientific Instruments at Harvard University. Rendering the abstract tangible was one of Papaliolios's demonstration tactics in reforming basic teaching of quantummechanics. This article contends that Papaliolios's motivation in creating the quantum toys came from a renowned endeavor aimed, inter alia, at reforming high-school physics training in the United States: Harvard Project Physics. The pedagogical study of these quantum toys, finally, compels us to revisit the central role playful discovery performs in pedagogy, at all levels of training and in all fields of knowledge.
Benavoli, Alessio; Facchini, Alessandro; Zaffalon, Marco
2017-07-01
Based on a gambling formulation of quantummechanics, we derive a Gleason-type theorem that holds for any dimension n of a quantum system, and in particular for n=2. The theorem states that the only logically consistent probability assignments are exactly the ones that are definable as the trace of the product of a projector and a density matrix operator. In addition, we detail the reason why dispersion-free probabilities are actually not valid, or rational, probabilities for quantummechanics, and hence should be excluded from consideration.
Gives an explicit and elementary proof that the radial energy eigenfunctions for the hydrogen atom in quantummechanics, bound and scattering states included, form a complete set. The proof uses some properties of the confluent hypergeometric functions and the Cauchy residue theorem from analytic function theory. (Author/GA)
After more than ninety years of discussions over the uncertainty principle, there is still no universal agreement on what the principle states. The Robertson uncertainty relation (incorporating standard deviations) is given as the mathematical expression of the principle in most quantummechanics textbooks. However, the uncertainty principle is not merely a statement of what any of the several uncertainty relations affirm. It is suggested that a better approach would be to present the uncertainty principle as a statement about the probability distributions of incompatible variables and the resulting restrictions on quantum states.
Garner, Andrew J. P.; Liu, Qing; Thompson, Jayne; Vedral, Vlatko; Gu, mile
2017-10-01
Simulating the stochastic evolution of real quantities on a digital computer requires a trade-off between the precision to which these quantities are approximated, and the memory required to store them. The statistical accuracy of the simulation is thus generally limited by the internal memory available to the simulator. Here, using tools from computational mechanics, we show that quantum processors with a fixed finite memory can simulate stochastic processes of real variables to arbitrarily high precision. This demonstrates a provable, unbounded memory advantage that a quantum simulator can exhibit over its best possible classical counterpart.
At large research universities, physics graduate teaching assistants (TAs) are often responsible for grading in courses at all levels. However, few studies have focused on TAs' grading practices in introductory and advanced physics courses. This study was designed to investigate whether physics graduate TAs grade students in introductory physics and quantummechanics using different criteria and if so, why they may be inclined to do so. To investigate possible discrepancies in TAs' grading approaches in courses at different levels, we implemented a sequence of instructional activities in a TA professional development course that asked TAs to grade student solutions of introductory physics and upper-level quantummechanics problems and explain why, if at all, their grading approaches were different or similar in the two contexts. We analyzed the differences in TAs' grading approaches in the two contexts and discuss the reasons they provided for the differences in their grading approaches in introductory physics and quantummechanics in individual interviews, class discussions, and written responses. We find that a majority of the TAs graded solutions to quantummechanics problems differently than solutions to introductory physics problems. In quantummechanics, the TAs focused more on physics concepts and reasoning and penalized students for not showing evidence of understanding. The findings of the study have implications for TA professional development programs, e.g., the importance of helping TAs think about the difficulty of a problem from an introductory students' perspective and reflecting on the benefits of formative assessment.
Enzymes have evolved to increase the rate of biological reactions using fundamental physical processes. Until recently, the nature of catalysis has been based upon a classical model but it has since been considered that certain aspects of catalysis, particularly those concerning the transfer of a hydrogen species, may be accounted for using the theory of quantummechanics. This thesis reports the use of reaction paths obtained using QMMM (combined quantummechanics-molecular mechanics), combined with canonical variational transition state theory and multidimensional tunnelling corrections, to study two dehydrogenase enzymes, Liver Alcohol Dehydrogenase (LADH) and Methylamine Dehydrogenase (MADH). These methods are used to investigate the nature of these models in explaining reported experimental data indicative of quantummechanical tunnelling within these enzymes. The results obtained are in good agreement with experimental data indicating the presence of tunnelling in LADH and, to a greater degree, in MADH, reflected in the magnitude of the calculated kinetic isotope effects (KIEs). For LADH, a primary tritium KIE of 5.6 is reported, calculated using transition state theory (TST) with a Wigner tunnelling correction, and compares favourably with an experimental value of 7.1. For MADH, a KIE of 11.1 was determined using canonical variational theory (CVT) with a small curvature tunnelling (SCT) correction, and compared favourably with an experimental value of 16.8. In addition, a relationship is observed between the contribution due to tunnelling in each system and the geometric positioning of the donating and accepting atoms of the transferring species, and is in qualitative agreement with current opinion concerning tunnelling and the dynamic nature of catalysis. Potential energy barriers have been obtained for both systems using QMMM. For LADH, barriers of 8.2 kcal mol-1 and 22.0 kcal mol-1, and reaction energies of -25.7 kcal mol-1 and +3.4 kcal mol-1, are
Scale relativity is a new approach to the problem of the origin of fundamental scales and of scaling laws in physics, which consists in generalizing Einstein's principle of relativity to the case of scale transformations of resolutions. We recall here how it leads one to the concept of fractal space-time, and to introduce a new complex time derivative operator which allows to recover the Schrödinger equation, then to generalize it. In high energy quantum physics, it leads to the introduction of a Lorentzian renormalization group, in which the Planck length is reinterpreted as a lowest, unpassable scale, invariant under dilatations. These methods are successively applied to two problems: in quantummechanics, that of the mass spectrum of elementary particles; in chaotic dynamics, that of the distribution of planets in the Solar System.
Conferences and Proceedings: The results were presented at several conferences. These include: 1. M. O. Scully, " Foundations of QuantumMechanics ", in...applications have revealed a strong connection between the fundamental aspects of quantummechanics that governs physical systems and the informational...could be solved in polynomial time using quantum computers. Another set of problems where quantummechanics can carry out computations substantially
Turbiner, Alexander; Instituto de Ciencias Nucleares, Universidad Nacional Autonoma de Mexico, Apartado, Postal 70-543, 04510 Mexico, D. F.
1996-02-20
A general introduction to quasi-exactly-solvable problems of quantummechanics is presented. Main attention is given to multidimensional quasi-exactly-solvable and exactly-solvable Schroedinger operators. Exact-solvability of the Calogero and Sutherland N-body problems ass ociated with an existence of the hidden algebra slN is discussed extensively.
Learning advanced physics, in general, is challenging not only due to the increased mathematical sophistication but also because one must continue to build on all of the prior knowledge acquired at the introductory and intermediate levels. In addition, learning quantummechanics can be especially challenging because the paradigms of classical…
Quantummechanics (QM) forms the most crucial ingredient of modern-era physical science curricula at undergraduate level. The abstract ideas involved in QM related concepts pose a challenge towards appropriate visualization as a consequence of their counter-intuitive nature and lack of experiment-assisted visualization tools. At the heart of the quantummechanical formulation lies the concept of ‘wavefunction’, which forms the basis for understanding the behavior of physical systems. At undergraduate level, the concept of ‘wavefunction’ is introduced in an abstract framework using mathematical tools and therefore opens up an enormous scope for alternative conceptions and erroneous visualization. The present work is an attempt towards exploring the visualization models constructed by undergraduate students for appreciating the concept of ‘wavefunction’. We present a qualitative analysis of the data obtained from administering a questionnaire containing four visualization based questions on the topic of ‘wavefunction’ to a group of ten undergraduate-level students at an institute in India which excels in teaching and research of basic sciences. Based on the written responses, all ten students were interviewed in detail to unravel the exact areas of difficulty in visualization of ‘wavefunction’. The outcome of present study not only reveals the gray areas in students’ conceptualization, but also provides a plausible route to address the issues at the pedagogical level within the classroom.
Research on student epistemologies in introductory courses has highlighted the importance of understanding physics as "a refinement of everyday thinking" [A. Einstein, J. Franklin Inst. 221, 349 (1936), 10.1016/S0016-0032(36)91047-5]. That view is difficult to sustain in quantummechanics, for students as for physicists. How might students manage the transition? In this article, we present a case study of a graduate student's approaches and reflections on learning over two semesters of quantummechanics, based on a series of nine interviews. We recount his explicit grappling with the shift in epistemology from classical to quantum, and we argue that his success in learning largely involved his framing mathematics as expressing physical meaning. At the same time, we show he was not entirely stable in these framings, shifting away from them in particular during his study of scattering. The case speaks to literature on students' epistemologies, with respect to the roles of everyday thinking and mathematics. We discuss what this case suggests for further research, with possible implications for instruction.
Balondo Iyela, Daddy; Centre for Cosmology, Particle Physics and Phenomenology; Département de Physique, Université de Kinshasa
2013-09-15
Within the context of supersymmetric quantummechanics and its related hierarchies of integrable quantum Hamiltonians and potentials, a general programme is outlined and applied to its first two simplest illustrations. Going beyond the usual restriction of shape invariance for intertwined potentials, it is suggested to require a similar relation for Hamiltonians in the hierarchy separated by an arbitrary number of levels, N. By requiring further that these two Hamiltonians be in fact identical up to an overall shift in energy, a periodic structure is installed in the hierarchy which should allow for its resolution. Specific classes of orthogonal polynomials characteristicmore » of such periodic hierarchies are thereby generated, while the methods of supersymmetric quantummechanics then lead to generalised Rodrigues formulae and recursion relations for such polynomials. The approach also offers the practical prospect of quantum modelling through the engineering of quantum potentials from experimental energy spectra. In this paper, these ideas are presented and solved explicitly for the cases N= 1 and N= 2. The latter case is related to the generalised Laguerre polynomials, for which indeed new results are thereby obtained. In the context of dressing chains and deformed polynomial Heisenberg algebras, some partial results for N⩾ 3 also exist in the literature, which should be relevant to a complete study of the N⩾ 3 general periodic hierarchies.« less
Taurine/α-ketoglutarate dioxygenase is one of the most studied α-ketoglutarate-dependent dioxygenases (αKGDs), involved in several biotechnological applications. We investigated the key step in the catalytic cycle of the αKGDs, the hydrogen transfer process, by a quantummechanics/molecular mechanics approach (B3LYP/CHARMM22). Analysis of the charge and spin densities during the reaction demonstrates that a concerted mechanism takes place, where the H atom transfer happens simultaneously with the electron transfer from taurine to the Fe═O cofactor. We found the quantum tunneling of the hydrogen atom to increase the rate constant by a factor of 40 at 5 °C. As a consequence, a quite high kinetic isotope effect close to 60 is obtained, which is consistent with the experimental value.
Quantummechanics has been reinvented via mathematical incarnation of Newton's 2^nd law in word for particle motion with an almost nowhere differentiable path. At almost every radius vectorx, the particle has a velocity u in time forward and u in reversal. We formulate thatu=un+ub. The assumed stochastic radiation in vacuum causes thatδxiδxj=δij2Dδt≡δij( / m . - m )δt. That[ ( / t . - t )+un.∇-iub.∇-i( / 2m . - 2m )∇^2 ]( pn-ipb )=Kn-iKo emerges as the 2^nd law; where Knis an even function of time and Koodd. Employing this law, we derive the Schr"odinger equation with the paradigm,( -i∇-qA )ψ=( pn-ipb )ψ, in pediatrician terms. Those ∇^2ρ( xj )=0 specifyxj's, wherepb'sare exactly defined. For the caseA≡0, there are two pure cases: (a) pbonly; (b) pnonly. Miscategorization ofpbaspnin quantum theory status quo is revealed in (a). Energy is numerically computed atxj's, which explain atomic stability. Thatpn.d=nh is the law of transmission of pn through crystal planes, is derived in (b). Summary also on web: http://mysite.verizon.net/vjtlee/
The basis of this research is obtaining the best quantummechanical structure of carbon nanomaterials and is fundamental in determining their other properties. Therefore, their predictive phototoxicity is directly related to the materials’ structure. The results of this project w...
Herman Feshbach, the organizer of this Symposium in honor of Niels Bohr, asked me, in his original invitation, for a review of the present state of condensed matter physics, with emphasis on major unsolved problems and comments on any overlap with Bohr's ideas regarding the fundamentals of quantummechanics. That is surely a difficult assignment and, indeed, goes well beyond what is attempted here; nevertheless, I will take the liberty of raising one issue of a philosophical or metaphysical flavor.
We review the spin radical pair mechanism which is a promising explanation of avian navigation. This mechanism is based on the dependence of product yields on 1) the hyperfine interaction involving electron spins and neighboring nuclear spins and 2) the intensity and orientation of the geomagnetic field. One surprising result is that even at ambient conditions quantum entanglement of electron spins can play an important role in avian magnetoreception. This review describes the general scheme of chemical reactions involving radical pairs generated from singlet and triplet precursors; the spin dynamics of the radical pairs; and the magnetic field dependence ofmore » product yields caused by the radical pair mechanism. The main part of the review includes a description of the chemical compass in birds. We review: the general properties of the avian compass; the basic scheme of the radical pair mechanism; the reaction kinetics in cryptochrome; quantum coherence and entanglement in the avian compass; and the effects of noise. We believe that the quantum avian compass can play an important role in avian navigation and can also provide the foundation for a new generation of sensitive and selective magnetic-sensing nano-devices.« less
A fully quantum-mechanical calculation of the Gilbert damping constant α in magnetic trilayers is done by employing the torque-correlation formula within a realistic tight-binding model. A remarkable enhancement of α in Co/NM1/NM2 trilayers is obtained due to adding the caps NM2=Pd, Pt, and it decays with the thickness of the spacers NM1=Cu, Ag, Au in agreement with experiment. Nonlocal origin of the Gilbert damping is visualized with its atomic layer contributions. It is shown that magnetization in Co is damped remotely by strong spin-orbit coupling in NM2 via quantum states with large amplitude in both Co and NM2.
Sudhir, V.; Schilling, R.; Fedorov, S. A.; Schütz, H.; Wilson, D. J.; Kippenberg, T. J.
2017-07-01
When an optical field is reflected from a compliant mirror, its intensity and phase become quantum-correlated due to radiation pressure. These correlations form a valuable resource: the mirror may be viewed as an effective Kerr medium generating squeezed states of light, or the correlations may be used to erase backaction from an interferometric measurement of the mirror's position. To date, optomechanical quantum correlations have been observed in only a handful of cryogenic experiments, owing to the challenge of distilling them from thermomechanical noise. Accessing them at room temperature, however, would significantly extend their practical impact, with applications ranging from gravitational wave detection to chip-scale accelerometry. Here, we observe broadband quantum correlations developed in an optical field due to its interaction with a room-temperature nanomechanical oscillator, taking advantage of its high-cooperativity near-field coupling to an optical microcavity. The correlations manifest as a reduction in the fluctuations of a rotated quadrature of the field, in a frequency window spanning more than an octave below mechanical resonance. This is due to coherent cancellation of the two sources of quantum noise contaminating the measured quadrature—backaction and imprecision. Supplanting the backaction force with an off-resonant test force, we demonstrate the working principle behind a quantum-enhanced "variational" force measurement.
We consider a quasiparticle model of a vacancy in a quantum crystal, with metastable quantum states localized at the lattice sites in potential wells of the crystal field. It is assumed that the quantum dynamics of such vacancies can be described in the semi-classical approximation, where its spectrum consists of a broad band with several split-off levels. The diffusive movement of the vacancy in the crystal volume is reduced to a sequence of tunneling and thermally activated hops between the lattice cites. The temperature dependence of the vacancy diffusion coefficient shows a monotonic decrease during cooling with a sharp transition from an exponential dependence that is characteristic of a high-temperature thermally activated diffusion, to a non-thermal tunneling process in the region of extremely low temperatures. Similar trends have been recently observed in an experimental study of mass-transfer in the 4He and 3He crystals [V. A. Zhuchkov et al., Low Temp. Phys. 41, 169 (2015); Low Temp. Phys. 42, 1075 (2016)]. This mechanism of vacancy diffusion and its analysis complement the concept of a diffusional flow of a defection-quasiparticle quantum gas with a band energy spectrum proposed by Andreev and Lifshitz [JETP 29, 1107 (1969)] and Andreev [Sov. Phys. Usp. 19, 137 (1976)].
The purpose of this research is to develop a predictive model for the phototoxicity potential of carbon nanomaterials (fullerenols and single-walled carbon nanotubes). This model is based on the quantummechanical (ab initio) calculations on these carbon-based materials and compa...
The limits of optical measurement and control of mechanical motion are set by the quantum nature of light. The familiar shot noise limit can be avoided by increasing the optical power, but at high enough powers, the backaction of the randomly-arriving photons' radiation pressure can grow to become the dominant force on the system. This thesis will describe an experiment showing how backaction limits the laser cooling of macroscopic drumhead membranes, as well as work on how these membranes can be used to upconvert microwave signals to optical frequencies, potentially preserving the fragile quantum state of the upconverted signal.
Lodola, Alessio; Mor, Marco; Sirirak, Jitnapa; Mulholland, Adrian J
2009-04-01
FAAH (fatty acid amide hydrolase) is a promising target for the treatment of several central nervous system and peripheral disorders. Combined QM/MM (quantummechanics/molecular mechanics) calculations have elucidated the role of its unusual catalytic triad in the hydrolysis of oleamide and oleoylmethyl ester substrates, and have identified the productive inhibitor-binding orientation for the carbamoylating compound URB524. These are potentially crucial insights for designing new covalent inhibitors of this drug target.
Feynman's time-slicing construction approximates the path integral by a product, determined by a partition of a finite time interval, of approximate propagators. This paper formulates general conditions to impose on a short-time approximation to the propagator in a general class of imaginary-time quantummechanics on a Riemannian manifold which ensure that these products converge. The limit defines a path integral which agrees pointwise with the heat kernel for a generalized Laplacian. The result is a rigorous construction of the propagator for supersymmetric quantummechanics, with potential, as a path integral. Further, the class of Laplacians includes the square of the twisted Dirac operator, which corresponds to an extension of N = 1/2 supersymmetric quantummechanics. General results on the rate of convergence of the approximate path integrals suffice in this case to derive the local version of the Atiyah-Singer index theorem.
A combined quantummechanical/molecular mechanical/continuum (QM/MMpol/C) style method is developed for time-dependent density functional theory (TDDFT, including long-range corrected TDDFT) method, induced dipole polarizable force field, and induced surface charge continuum model. Induced dipoles and induced charges are included in the TDDFT equations to solve for the transition energies, relaxed density, and transition density. Analytic gradient is derived and implemented for geometry optimization and molecular dynamics simulation. QM/MMpol/C style DFT and TDDFT methods are used to study the hydrogen bonding of the photoactive yellow protein chromopore in ground state and excited state.
Metal-organic frameworks (MOFs) are materials with applications in catalysis, gas separations, and storage. Quantummechanical (QM) calculations can provide valuable guidance to understand and predict their properties. In order to make the calculations faster, rather than modeling these materials as periodic (infinite) systems, it is useful to construct finite models (called cluster models) and use subsystem methods such as fragment methods or combined quantummechanical and molecular mechanical (QM/MM) methods. Here we employ a QM/MM methodology to study one particular MOF that has been of widespread interest because of its wide pores and good solvent and thermal stability, namely NU-1000, which contains hexanuclear zirconium nodes and 1,3,6,8-tetrakis(p-benzoic acid)pyrene (TBAPy 4- ) linkers. A modified version of the Bristow-Tiana-Walsh transferable force field has been developed to allow QM/MM calculations on NU-1000; we call the new parametrization the NU1T force field. We consider isomeric structures corresponding to various proton topologies of the [Zr 6 (μ 3 -O) 8 O 8 H 16 ] 8+ node of NU-1000, and we compute their relative energies using a QM/MM scheme designed for the present kind of problem. We compared the results to full quantummechanical (QM) energy calculations and found that the QM/MM models can reproduce the full QM relative energetics (which span a range of 334 kJ mol -1 ) with a mean unsigned deviation (MUD) of only 2 kJ mol -1 . Furthermore, we found that the structures optimized by QM/MM are nearly identical to their full QM optimized counterparts.
The photoregulation of nucleic acids by azobenzene photoswitches has recently attracted considerable interest in the context of emerging biotechnological applications. To understand the mechanism of photoinduced isomerisation and conformational control in these complex biological environments, we employ a QuantumMechanics/Molecular Mechanics (QM/MM) approach in conjunction with nonadiabatic Surface Hopping (SH) dynamics. Two representative RNA-azobenzene complexes are investigated, both of which contain the azobenzene chromophore covalently attached to an RNA double strand via a β-deoxyribose linker. Due to the pronounced constraints of the local RNA environment, it is found that trans -to- cis isomerization is slowed down to a time scale of ∼10-15 picoseconds, in contrast to 500 femtoseconds in vacuo , with a quantum yield reduced by a factor of two. By contrast, cis -to- trans isomerization remains in a sub-picosecond regime. A volume-conserving isomerization mechanism is found, similarly to the pedal-like mechanism previously identified for azobenzene in solution phase. Strikingly, the chiral RNA environment induces opposite right-handed and left-handed helicities of the ground-state cis -azobenzene chromophore in the two RNA-azobenzene complexes, along with an almost completely chirality conserving photochemical pathway for these helical enantiomers.
Theoretical explication of a growing body of empirical data on consciousness-related anomalous phenomena is unlikely to be achieved in terms of known physical processes. Rather, it will first be necessary to formulate the basic role of consciousness in the definition of reality before such anomalous experience can adequately be represented. This paper takes the position that reality is constituted only in the interaction of consciousness with its environment, and therefore that any scheme of conceptual organization developed to represent that reality must reflect the processes of consciousness as well as those of its environment. In this spirit, the concepts andmore » formalisms of elementary quantummechanics, as originally proposed to explain anomalous atomic-scale physical phenomena, are appropriated via metaphor to represent the general characteristics of consciousness interacting with any environment. More specifically, if consciousness is represented by a quantummechanical wave function, and its environment by an appropriate potential profile, Schrodinger wave mechanics defines eigenfunctions and eigenvalues that can be associated with the cognitive and emotional experiences of that consciousness in that environment. To articulate this metaphor it is necessary to associate certain aspects of the formalism, such as the coordinate system, the quantum numbers, and even the metric itself, with various impressionistic descriptors of consciousness, such as its intensity, perspective, approach/avoidance attitude, balance between cognitive and emotional activity, and receptive/assertive disposition.« less
Vanner, M. R.; Pikovski, I.; Cole, G. D.; Kim, M. S.; Brukner, Č.; Hammerer, K.; Milburn, G. J.; Aspelmeyer, M.
2011-01-01
Studying mechanical resonators via radiation pressure offers a rich avenue for the exploration of quantummechanical behavior in a macroscopic regime. However, quantum state preparation and especially quantum state reconstruction of mechanical oscillators remains a significant challenge. Here we propose a scheme to realize quantum state tomography, squeezing, and state purification of a mechanical resonator using short optical pulses. The scheme presented allows observation of mechanicalquantum features despite preparation from a thermal state and is shown to be experimentally feasible using optical microcavities. Our framework thus provides a promising means to explore the quantum nature of massive mechanical oscillators and can be applied to other systems such as trapped ions. PMID:21900608
Barnum, H; Beigi, S; Boixo, S; Elliott, M B; Wehner, S
2010-04-09
We show that, assuming that quantummechanics holds locally, the finite speed of information is the principle that limits all possible correlations between distant parties to be quantummechanical as well. Local quantummechanics means that a Hilbert space is assigned to each party, and then all local positive-operator-valued measurements are (in principle) available; however, the joint system is not necessarily described by a Hilbert space. In particular, we do not assume the tensor product formalism between the joint systems. Our result shows that if any experiment would give nonlocal correlations beyond quantummechanics, quantum theory would be invalidated even locally.
We developed a new multiresolution method that spans three levels of resolution with quantummechanical, atomistic molecular mechanical, and coarse-grained models. The resolution-adapted all-atom and coarse-grained water model, in which an all-atom structural description of the entire system is maintained during the simulations, is combined with the ab initio quantummechanics and molecular mechanics method. We apply this model to calculate the redox potentials of the aqueous ruthenium and iron complexes by using the fractional number of electrons approach and thermodynamic integration simulations. The redox potentials are recovered in excellent accordance with the experimental data. The speed-up of the hybrid all-atom and coarse-grained water model renders it computationally more attractive. The accuracy depends on the hybrid all-atom and coarse-grained water model used in the combined quantummechanical and molecular mechanical method. We have used another multiresolution model, in which an atomic-level layer of water molecules around redox center is solvated in supramolecular coarse-grained waters for the redox potential calculations. Compared with the experimental data, this alternative multilayer model leads to less accurate results when used with the coarse-grained polarizable MARTINI water or big multipole water model for the coarse-grained layer.
In order to probe various aspects of student understanding of some of the core ideas of quantummechanics, and especially how they develop over the undergraduate curriculum, we have developed an assessment instrument designed to test conceptual and visualization understanding in quantum theory. We report data obtained from students ranging from sophomore-level modern physics courses, through junior-senior level quantum theory classes, to first year graduate quantummechanics courses in what may be the first such study of the development of student understanding in this important core subject of physics through the undergraduate career. We discuss the results and their possible relevance to the standard curriculum as well as to the development of new curricular materials.
As Newton's mysterious action at a distance law of gravity was explained as a Riemannian geometry by Einstein, it is proposed that the likewise mysterious non-local quantummechanics is explained by the analytic continuation below the Planck length into a complex Teichmüller space. Newton's theory worked extremely well, as does quantummechanics, but no satisfactory explanation has been given for quantummechanics. In one space dimension, sufficient to explain the EPR paradox, the Teichmüller space is reduced to a space of complex Riemann surfaces. Einstein's curved space-time theory of gravity was confirmed by a tiny departure from Newton's theory in the motion of the planet Mercury, and an experiment is proposed to demonstrate the possible existence of a Teichmüller space below the Planck length.
Adiabatic processes have found many important applications in modern physics, the distinct merit of which is that accurate control over process timing is not required. However, such processes are slow, which limits their application in quantum computation, due to the limited coherent times of typical quantum systems. Here, we propose a scheme to implement quantum state conversion in opto-electro-mechanical systems via a shortcut to adiabaticity, where the process can be greatly speeded up while precise timing control is still not necessary. In our scheme, by modifying only the coupling strength, we can achieve fast quantum state conversion with high fidelity, where the adiabatic condition does not need to be met. In addition, the population of the unwanted intermediate state can be further suppressed. Therefore, our protocol presents an important step towards practical state conversion between optical and microwave photons, and thus may find many important applications in hybrid quantum information processing.
Local gauge freedom in relativistic quantummechanics is derived from a measurement principle for space and time. For the Dirac equation, one obtains local U(2,2) gauge transformations acting on the spinor index of the wave functions. This local U(2,2) symmetry allows a unified description of electrodynamics and general relativity as a classical gauge theory.
The OH- (H2O) + CCl4 reaction in aqueous solution was investigated using the combined quantummechanical and molecular mechanics approach. The reaction mechanism of OH- (H2O) + CCl4 consists of two concerted steps - formation of OH- in the favorable attack conformation via the proton transfer process, and the nucleophilic substitution process in which the newly formed OH- attacks the CCl4. The free energy activation barrier is 38.2 kcal/mol at CCSD(T)/MM level of theory for this reaction, which is about 10.3 kcal/mol higher than that of the direct nucleophilic substitution mechanism of the OH- + CCl4 reaction in aqueous solution.
The interpretation of quantummechanics (QM) is discussed in terms of the principles and logic of empiricism. First, we list a set of issues that should be settled before any consistent interpretation is attempted. This includes questions such as whether we can use an exophysical perspective or an endophysical perspective, and whether a completely reductionist approach makes sense or are we forced to incorporate emergent laws of physics. We then list the scientific pr nciples that should be strictly adhered to in any debate on QM. We follow this with a list of cautions and warnings about misleading concepts that should be avoided, such as ignoring contextuality and the meaning of scientific truth values. These principles and warning are then used to decide on the issues we first identified, giving us a basis for an interpretation of QM from the perspective of observers and quantum signal states of apparatus, rather than in terms of qu ntum states of systems under observation. Finally, we review a proposed mathematical formalism that encodes this interpretation in terms of quantum registers.
The thermoelectric voltage developed across an atomic metal junction (i.e., a nanostructure in which one or a few atoms connect two metal electrodes) in response to a temperature difference between the electrodes, results from the quantum interference of electrons that pass through the junction multiple times after being scattered by the surrounding defects. Here we report successfully tuning this quantum interference and thus controlling the magnitude and sign of the thermoelectric voltage by applying a mechanical force that deforms the junction. The observed switching of the thermoelectric voltage is reversible and can be cycled many times. Our ab initio and semi-empirical calculations elucidate the detailed mechanism by which the quantum interference is tuned. We show that the applied strain alters the quantum phases of electrons passing through the narrowest part of the junction and hence modifies the electronic quantum interference in the device. Tuning the quantum interference causes the energies of electronic transport resonances to shift, which affects the thermoelectric voltage. These experimental and theoretical studies reveal that Au atomic junctions can be made to exhibit both positive and negative thermoelectric voltages on demand, and demonstrate the importance and tunability of the quantum interference effect in the atomic-scale metal nanostructures.
In the framework of Nelson's stochastic mechanics [E. Nelson, Dynamical Theories of Brownian Motion (Princeton University, Princeton, 1967); F. Guerra, Phys. Rep. 77, 263 (1981); E. Nelson, Quantum Fluctuations (Princeton University, Princeton, 1985)] we seek to develop the particle counterpart of the hydrodynamic results of M. Pavon [J. Math. Phys. 36, 6774 (1995); Phys. Lett. A 209, 143 (1995)]. In particular, a first form of Hamilton's principle is established. We show that this variational principle leads to the correct equations of motion for the classical particle, the Brownian particle in thermodynamical equilibrium, and the quantum particle. In the latter case, the critical process q satisfies a stochastic Newton law. We then introduce the momentum process p, and show that the pair (q,p) satisfies canonical-like equations.
Marais, Adriana; Sinayskiy, Ilya; Petruccione, Francesco; van Grondelle, Rienk
2015-03-01
Since the emergence of oxygenic photosynthesis, living systems have developed protective mechanisms against reactive oxygen species. During charge separation in photosynthetic reaction centres, triplet states can react with molecular oxygen generating destructive singlet oxygen. The triplet product yield in bacteria is observed to be reduced by weak magnetic fields. Reaction centres from plants' photosystem II share many features with bacterial reaction centres, including a high-spin iron whose function has remained obscure. To explain observations that the magnetic field effect is reduced by the iron, we propose that its fast-relaxing spin plays a protective role in photosynthesis by generating an effective magnetic field. We consider a simple model of the system, derive an analytical expression for the effective magnetic field and analyse the resulting triplet yield reduction. The protective mechanism is robust for realistic parameter ranges, constituting a clear example of a quantum effect playing a macroscopic role vital for life.
Marais, Adriana; Sinayskiy, Ilya; Petruccione, Francesco; van Grondelle, Rienk
2015-03-03
Since the emergence of oxygenic photosynthesis, living systems have developed protective mechanisms against reactive oxygen species. During charge separation in photosynthetic reaction centres, triplet states can react with molecular oxygen generating destructive singlet oxygen. The triplet product yield in bacteria is observed to be reduced by weak magnetic fields. Reaction centres from plants' photosystem II share many features with bacterial reaction centres, including a high-spin iron whose function has remained obscure. To explain observations that the magnetic field effect is reduced by the iron, we propose that its fast-relaxing spin plays a protective role in photosynthesis by generating an effective magnetic field. We consider a simple model of the system, derive an analytical expression for the effective magnetic field and analyse the resulting triplet yield reduction. The protective mechanism is robust for realistic parameter ranges, constituting a clear example of a quantum effect playing a macroscopic role vital for life.
Piron's axioms for a realistically interpreted quantummechanics are analyzed in detail within the context of a formal mathematical structure expressed in the conventional set-theoretic idiom of mathematics. As a result, some of the serious misconceptions that have encouraged recent criticisms of Piron's axioms are exposed.
In Quantum Physics and the Philosophical Tradition, Aage Petersen makes the troubling claim that the entirety of the tradition of Western philosophy is "deconstructed" by quantummechanics. This viewpoint applies, especially, to the relationship between Kantian philosophy and quantum theory. It is generally accepted that quantummechanics, in its Copenhagen interpretation, has destroyed all validity for the classical belief in a deterministic underlying reality, a belief sustained throughout the nineteenth century through a philosophical ground in Kant's critical philosophy. This dissertation takes on the daunting task of determining what, if any, relationship can be had between contemporary physics and Kantian philosophy. It begins with a historical review of the challenges posed for Kant's arguments and proposed solutions, especially those offered by Cassirer. It then turns to the task of providing the Western philosophical tradition with an interpretation apart from Petersen's, which sees it as concerned only with the problem of being. The offered solution is the suggestion that Western philosophy be understood as a struggle, between epistemological and ontological perspectives, to provide a context for the various descriptions of nature provided by human scientific progress. Kant's philosophy is then interpreted as an effort to provide Newtonian physics with a valid context in the face of Hume's skepticism. The finding is that Kant was the first to suggest that an object does not acquire the spatio-temporal properties used in its physical description until introduced to an observer. The dissertation concludes that the authors of the Copenhagen interpretation were essentially engaged in Kant's enterprise through their attempt to provide an observer based context for the spatio-temporal descriptive principles used in the physics of their time.
Project/Problem-based learning (PBL) is an active area of research within the physics education research (PER) community, however, work done to date has focused on introductory courses. This talk will explore research on upper division quantummechanics, a junior/senior level course at Creighton, which was taught using PBL pedagogy with no in-class lectures. The talk will explore: 1. student learning in light of the new pedagogy and embedded meta-cognitive self-monitoring and reflective exercises and 2. the effect of the PBL curriculum on student attitudes students’ epistemologies.
Two kinds of non-locality theorems in QuantumMechanics are taken into account: the theorems based on the criterion of reality and the quite different theorem proposed by Stapp. In the present work the analyses of the theorem due to Greenberger, Horne, Shimony and Zeilinger, based on the criterion of reality, and of Stapp's argument are shown. The results of these analyses show that the alleged violations of locality cannot be considered definitive.
The prediction of protein-ligand binding affinities is of central interest in computer-aided drug discovery, but it is still difficult to achieve a high degree of accuracy. Recent studies suggesting that available force fields may be a key source of error motivate the present study, which reports the first mining minima (M2) binding affinity calculations based on a quantummechanical energy model, rather than an empirical force field. We apply a semi-empirical quantum-mechanical energy function, PM6-DH+, coupled with the COSMO solvation model, to 29 host-guest systems with a wide range of measured binding affinities. After correction for a systematic error, which appears to derive from the treatment of polar solvation, the computed absolute binding affinities agree well with experimental measurements, with a mean error 1.6 kcal/mol and a correlation coefficient of 0.91. These calculations also delineate the contributions of various energy components, including solute energy, configurational entropy, and solvation free energy, to the binding free energies of these host-guest complexes. Comparison with our previous calculations, which used empirical force fields, point to significant differences in both the energetic and entropic components of the binding free energy. The present study demonstrates successful combination of a quantummechanical Hamiltonian with the M2 affinity method.
In quantummechanics, for every physical observable, there is a corresponding Hermitian operator. According to the most common interpretation of quantummechanics, measurement of an observable collapses the quantum state into one of the possible eigenstates of the operator and the corresponding eigenvalue is measured. Since Dirac notation is an elegant notation that is commonly used in upper-level quantummechanics, it is important that students learn to express quantum operators corresponding to observables in Dirac notation in order to apply the quantum formalism effectively in diverse situations. Here we focus on an investigation that suggests that, even though Dirac notation is used extensively, many advanced undergraduate and PhD students in physics have difficulty expressing the identity operator and other Hermitian operators corresponding to physical observables in Dirac notation. We first describe the difficulties students have with expressing the identity operator and a generic Hermitian operator corresponding to an observable in Dirac notation. We then discuss how the difficulties found via written surveys and individual interviews were used as a guide in the development of a quantum interactive learning tutorial (QuILT) to help students develop a good grasp of these concepts. The QuILT strives to help students become proficient in expressing the identity operator and a generic Hermitian operator corresponding to an observable in Dirac notation. We also discuss the effectiveness of the QuILT based on in-class evaluations.
The computer game of quantum minesweeper is introduced as a quantum extension of the well-known classical minesweeper. Its main objective is to teach the unique concepts of quantummechanics in a fun way. Quantum minesweeper demonstrates the effects of superposition, entanglement and their non-local characteristics. While in the classical…
A general introduction to quasi-exactly-solvable problems of quantummechanics is presented. Main attention is given to multidimensional quasi-exactly-solvable and exactly-solvable Schroedinger operators. Exact-solvability of the Calogero and Sutherland {ital N}-body problems ass ociated with an existence of the hidden algebra {ital sl}{sub {ital N}} is discussed extensively. {copyright} {ital 1996 American Institute of Physics.}
The extended semantic realism ( ESR) model embodies the mathematical formalism of standard (Hilbert space) quantummechanics in a noncontextual framework, reinterpreting quantum probabilities as conditional instead of absolute. We provide here an improved version of this model and show that it predicts that, whenever idealized measurements are performed, a modified Bell-Clauser-Horne-Shimony-Holt ( BCHSH) inequality holds if one takes into account all individual systems that are prepared, standard quantum predictions hold if one considers only the individual systems that are detected, and a standard BCHSH inequality holds at a microscopic (purely theoretical) level. These results admit an intuitive explanation in terms of an unconventional kind of unfair sampling and constitute a first example of the unified perspective that can be attained by adopting the ESR model.
The validity of the conclusion to the nonlocality of quantummechanics, accepted widely today as the only reasonable solution to the EPR and Bell issues, is questioned and criticized. Arguments are presented which remove the compelling character of this conclusion and make clear that it is not the most obvious solution. Alternative solutions are developed which are free of the contradictions related with the nonlocality conclusion. Firstly, the dependence on the adopted interpretation is shown, with the conclusion that the alleged nonlocality property of the quantum formalism may have been reached on the basis of an interpretation that is unnecessarily restrictive. Secondly, by extending the conventional quantum formalism along the lines of Ludwig and Davies it is shown that the Bell problem may be related to complementarity rather than to nonlocality. Finally, the dependence on counterfactual reasoning is critically examined. It appears that locality on the quantum level may still be retained provided one accepts a newly proposed principle of nonreproducibility at the individual quantum level as an alternative of quantum nonlocality. It is concluded that the locality principle can retain its general validity, in full conformity with all experimental data.
The validity of the conclusion to the nonlocality of quantummechanics, accepted widely today as the only reasonable solution to the EPR and Bell issues, is questioned and criticized. Arguments are presented which remove the compelling character of this conclusion and make clear that it is not the most obvious solution. Alternative solutions are developed which are free of the contradictions related with the nonlocality conclusion. Firstly, the dependence on the adopted interpretation is shown, with the conclusion that the alleged nonlocality property of the quantum formalism may have been reached on the basis of an interpretation that is unnecessarilymore » restrictive. Secondly, by extending the conventional quantum formalism along the lines of Ludwig and Davies it is shown that the Bell problem may be related to complementarity rather than to nonlocality. Finally, the dependence on counterfactual reasoning is critically examined. It appears that locality on the quantum level may still be retained provided one accepts a newly proposed principle of nonreproducibility at the individual quantum level as an alternative of quantum nonlocality. It is concluded that the locality principle can retain its general validity, in full conformity with all experimental data.« less
Alvaro, M; Bonilla, L L; Carretero, M; Melnik, R V N; Prabhakar, S
2013-08-21
In this paper we develop a kinetic model for the analysis of semiconductor superlattices, accounting for quantum effects. The model consists of a Boltzmann-Poisson type system of equations with simplified Bhatnagar-Gross-Krook collisions, obtained from the general time-dependent Schrödinger-Poisson model using Wigner functions. This system for superlattice transport is supplemented by the quantummechanical part of the model based on the Ben-Daniel-Duke form of the Schrödinger equation for a cylindrical superlattice of finite radius. The resulting energy spectrum is used to characterize the Fermi-Dirac distribution that appears in the Bhatnagar-Gross-Krook collision, thereby coupling the quantummechanical and kinetic parts of the model. The kinetic model uses the dispersion relation obtained by the generalized Kronig-Penney method, and allows us to estimate radii of quantum wire superlattices that have the same miniband widths as in experiments. It also allows us to determine more accurately the time-dependent characteristics of superlattices, in particular their current density. Results, for several experimentally grown superlattices, are discussed in the context of self-sustained coherent oscillations of the current density which are important in an increasing range of current and potential applications.
The motion of a particle rigidly bounded to a surface is discussed, considering the Schrödinger equation of a free particle constrained to move, by the action of an external potential, in an infinitely thin sheet of the ordinary three-dimensional space. Contrary to what seems to be the general belief expressed in the literature, this limiting process gives a perfectly well-defined result, provided that we take some simple precautions in the definition of the potentials and wave functions. It can then be shown that the wave function splits into two parts: the normal part, which contains the infinite energies required by the uncertainty principle, and a tangent part which contains "surface potentials" depending both on the Gaussian and mean curvatures. An immediate consequence of these results is the existence of different quantummechanical properties for two isometric surfaces, as can be seen from the bound state which appears along the edge of a folded (but not stretched) plane. The fact that this surface potential is not a bending invariant (cannot be expressed as a function of the components of the metric tensor and their derivatives) is also interesting from the more general point of view of the quantummechanics in curved spaces, since it can never be obtained from the classical Lagrangian of an a priori constrained particle without substantial modifications in the usual quantization procedures. Similar calculations are also presented for the case of a particle bounded to a curve. The properties of the constraining spatial potential, necessary to a meaningful limiting process, are discussed in some detail, and, as expected, the resulting Schrödinger equation contains a "linear potential" which is a function of the curvature.
Quantummechanical rotation operators are the subject of quantummechanics, mathematics and pulsed magnetic resonance spectroscopies, namely NMR, EPR and ENDOR. They are also necessary for spin based quantum information systems. The rotation operators of spin 1/2 are well known and can be found in related textbooks. But rotation operators of other spins greater than 1/2 can be found numerically by evaluating the series expansions of exponential operator obtained from Schrödinger equation, or by evaluating Wigner-d formula or by evaluating recently established expressions in polynomial forms discussed in the text. In this work, explicit symbolic expressions of x, y andmore » z components of rotation operators for spins 1 to 2 are worked out by evaluating series expansion of exponential operator for each element of operators and utilizing linear curve fitting process. The procedures gave out exact expressions of each element of the rotation operators. The operators of spins greater than 2 are under study and will be published in a separate paper.« less
A development of quantum theory that was initiated in the 1920s by Werner Heisenberg (1901-76) and Erwin Schrödinger (1887-1961). The theory drew on a proposal made in 1925 Prince Louis de Broglie (1892-1987), that particles have wavelike properties (the wave-particle duality) and that an electron, for example, could in some respects be regarded as a wave with a wavelength that depended on its mo...
The main foundational issue for quantum information is: What is quantum information about? What does it refer to? Classical information typically refers to physical properties, and since classical is a subset of quantum information (assuming the world is quantummechanical), quantum information should--and, it will be argued, does--refer to quantum physical properties represented by projectors on appropriate subspaces of a quantum Hilbert space. All sorts of microscopic and macroscopic properties, not just measurement outcomes, can be represented in this way, and are thus a proper subject of quantum information. The Stern-Gerlach experiment illustrates this. When properties are compatible, which is to say their projectors commute, Shannon's classical information theory based on statistical correlations extends without difficulty or change to the quantum case. When projectors do not commute, giving rise to characteristic quantum effects, a foundation for the subject can still be constructed by replacing the ``measurement and wave-function collapse'' found in textbooks--an efficient calculational tool, but one giving rise to numerous conceptual difficulties--with a fully consistent and paradox free stochastic formulation of standard quantummechanics. This formulation is particularly helpful in that it contains no nonlocal superluminal influences; the reason the latter carry no information is that they do not exist.
Fatollahi, Amir H.; Shariati, Ahmad; Khorrami, Mohammad
2009-04-01
Quantummechanics of models is considered which are constructed in spaces with Lie algebra type commutation relations between spatial coordinates. The case is specialized to that of the group SU(2), for which the formulation of the problem via the Euler parameterization is also presented. SU(2)-invariant systems are discussed, and the corresponding eigenvalue problem for the Hamiltonian is reduced to an ordinary differential equation, as is the case with such models on commutative spaces.
A statistical theory of stationary isotropic turbulence is presented with eddies possessing Gaussian velocity distribution, Maxwell-Boltzmann speed distribution in harmony with perceptions of Heisenberg, and Planck energy distribution in harmony with perceptions of Chandrasekhar and in agreement with experimental observations of Van Atta and Chen. Defining the action S = - mΦ in terms of velocity potential of atomic motion, scale-invariant Schrödinger equation is derivedfrom invariant Bernoulli equation. Thus, the gap between the problems of turbulence and quantummechanics is closed through connections between Cauchy-Euler-Bernoulli equations of hydrodynamics, Hamilton-Jacobi equation of classical mechanics, and finally Schrödinger equation of quantummechanics. Transitions of particle (molecular cluster cji) from a small rapidly-oscillating eddy ej (high-energy level-j) to a large slowly-oscillating eddy ei (low energy-level-i) leads to emission of a sub-particle (molecule mji) that carries away the excess energy ɛji = h (νj -νi) in harmony with Bohr theory of atomic spectra. ∖ ∖ NASA Grant No. NAG3-1863.
Highly sensitive displacement transduction of a 1.67 MHz mechanical resonator with a quantum point contact (QPC) formed in a GaAs heterostructure is demonstrated. By positioning the QPC at the point of maximum mechanical strain on the resonator and operating at 80 mK, a displacement responsivity of 3.81 A/m is measured, which represents a two order of magnitude improvement on the previous QPC based devices. By further analyzing the QPC transport characteristics, a sub-Poisson-noise-limited displacement sensitivity of 25 fm/Hz{sup 1/2} is determined which corresponds to a position resolution that is 23 times the standard quantum limit.
When the Higgs boson was discovered in 2012 it was realized that electroweak vacuum may suffer a possible metastability on the Planck scale and can eventually decay. To understand this problem it is important to have reliable predictions for the vacuum decay rate within the framework of quantum field theory. For now, it can only be done at one loop level, which is apparently is not enough. The aim of this work is to develop a technique for the calculation of two and higher order radiative corrections to the false vacuum decay rate in the framework of four dimensional scalar quantum field theory and then apply it to the case of the Standard Model. To achieve this goal, we first start from the case of d=1 dimensional QFT i.e. quantummechanics. We show that for some potentials two and three loop corrections can be very important and must be taken into account. Next, we use quantummechanical example as a template for the general d=4 dimensional theory. In it we are concentrating on the calculations of bounce solution and corresponding Green function in so called thin wall approximation. The obtained Green function is then used as a main ingredient for the calculation of two loop radiative corrections to the false vacuum decay rate.
Fox, Stephen J; Pittock, Chris; Tautermann, Christofer S; Fox, Thomas; Christ, Clara; Malcolm, N O J; Essex, Jonathan W; Skylaris, Chris-Kriton
2013-08-15
Schemes of increasing sophistication for obtaining free energies of binding have been developed over the years, where configurational sampling is used to include the all-important entropic contributions to the free energies. However, the quality of the results will also depend on the accuracy with which the intermolecular interactions are computed at each molecular configuration. In this context, the energy change associated with the rearrangement of electrons (electronic polarization and charge transfer) upon binding is a very important effect. Classical molecular mechanics force fields do not take this effect into account explicitly, and polarizable force fields and semiempirical quantum or hybrid quantum-classical (QM/MM) calculations are increasingly employed (at higher computational cost) to compute intermolecular interactions in free-energy schemes. In this work, we investigate the use of large-scale quantummechanical calculations from first-principles as a way of fully taking into account electronic effects in free-energy calculations. We employ a one-step free-energy perturbation (FEP) scheme from a molecular mechanical (MM) potential to a quantummechanical (QM) potential as a correction to thermodynamic integration calculations within the MM potential. We use this approach to calculate relative free energies of hydration of small aromatic molecules. Our quantum calculations are performed on multiple configurations from classical molecular dynamics simulations. The quantum energy of each configuration is obtained from density functional theory calculations with a near-complete psinc basis set on over 600 atoms using the ONETEP program.
We revisit the problem of preparing a mechanical oscillator in the vicinity of its quantum-mechanical ground state by means of feedback cooling based on continuous optical detection of the oscillator position. In the parameter regime relevant to ground-state cooling, the optical back-action and imprecision noise set the bottleneck of achievable cooling and must be carefully balanced. This can be achieved by adapting the phase of the local oscillator in the homodyne detection realizing a so-called variational measurement. The trade-off between accurate position measurement and minimal disturbance can be understood in terms of Heisenberg’s microscope and becomes particularly relevant when the measurement and feedback processes happen to be fast within the quantum coherence time of the system to be cooled. This corresponds to the regime of large quantum cooperativity {C}{{q}}≳ 1, which was achieved in recent experiments on feedback cooling. Our method provides a simple path to further pushing the limits of current state-of-the-art experiments in quantum optomechanics.
An attempt to bridge the gap between classical and quantummechanics and to explain the Casimir effect is presented. The general nature of chaotic motion is discussed from two points of view: the first uses catastrophe theory and strange attractors to describe the deterministic view of this motion; the underlying framework for chaos in these classical dynamic systems is their extreme sensitivity to initial conditions. The second interpretation refers to randomness associated with probabilistic dynamics, as for Brownian motion. The present approach to understanding evanescent radiation and its relation to the Casimir effect corresponds to the first interpretation, whereas stochastic electrodynamics corresponds to the second viewpoint. The nonlinear behavior of the electromagnetic field is also studied. This well-understood behavior is utilized to examine the motions of two orbiting charges and shows a closeness between the classical behavior and the quantum uncertainty principle. The evanescent radiation is used to help explain the Casimir effect.
Cuppari, A.; Rinaudo, G.; Robutti, O.; Violino, P.
1997-01-01
Suggests that the basic concepts of quantummechanics can be introduced at the high school level by considering the action of classical mechanics, then introducing Planck's constant as the granularity of that action. Uses the periodic motion of a spring as a practical example. (AIM)
SUSY quantummechanics can be applied to solve Schrodinger equation for high dimensional system that can be reduced into one dimensional system and represented in lowering and raising operators. Lowering and raising operators can be obtained using relationship between original Hamiltonian equation and the (super) potential equation. In this paper SUSY quantummechanics is used as a method to obtain the wave function and the energy level of the Modified Poschl Teller potential. The graph of wave function equation and probability density is simulated by using Delphi 7.0 programming language. Finally, the expectation value of quantummechanics operator could be calculated analytically using integral form or probability density graph resulted by the programming.
Though there are infinite number of theories currently in the literature in the search for a generalized theory of superconductivity (SC), there may be three domineering mechanisms for the Cooper pair formation (CPF) and their emergent theories of SC. Two of these mechanisms, electron-phonon interactions and electron-electron correlations which are based on the quantum theory axiom of action-at-a distance, may be only an approximation of the third mechanism which is contact interaction of the wavepackets of the two electrons forming the Cooper pair as envisaged in hadronic mechanics to be responsible for natural bonding of elements. The application of this hydronic --type interaction to the superconducting cuprates, iron based compounds and heavy fermions leads to interesting results. It is therefore suggested that the future of the search for the theory of SC may be considered from this natural possible bonding that at short distances, the CPF is by a nonlinear, nonlocal and nonhamiltonian strong hadronic-type interactions due to deep wave-overlapping of spinning particles leading to Hulthen potential that is attractive between two electrons in singlet couplings while at large distances the CPF is by superexchange interaction which is purely a quantummechanical affairs.
In this paper we discuss the problem of representation and experience in quantummechanics. We analyze the importance of metaphysics in physical thought and its relation to empiricism and analytic philosophy. We argue against both instrumentalism and scientific realism and claim that both perspectives tend to bypass the problem of representation and justify a "common sense" type experience. Finally, we present our expressionist conception of physics.
It has been suggested that an appeal to holographic and quantum properties will be ultimately required for the understanding of higher brain functions. On the other hand, successful quantum-like approaches to cognitive and behavioral processes bear witness to the usefulness of quantum prescriptions as applied to the analysis of complex non-quantum systems. Here, we show that the signal-tuned Gabor approach for modeling cortical neurons, although not based on quantum assumptions, also admits a quantum-like interpretation. Recently, the equation of motion for the signal-tuned complex cell response has been derived and proven equivalent to the Schrödinger equation for a dissipative quantum system whose solutions come under two guises: as plane-wave and Airy-packet responses. By interpreting the squared magnitude of the plane-wave solution as a probability density, in accordance with the quantummechanics prescription, we arrive at a Poisson spiking probability — a common model of neuronal response — while spike propagation can be described by the Airy-packet solution. The signal-tuned approach is also proven consistent with holonomic brain theories, as it is based on Gabor functions which provide a holographic representation of the cell’s input, in the sense that any restricted subset of these functions still allows stimulus reconstruction.
A supersymmetric generalization of the Lieb-Liniger-Yang dynamics governing N massive bosons moving on a line with delta interactions among them at coinciding points is developed. The analysis of the delicate balance between integrability and-supersymmetry, starting from the exactly solvable non-supersymmetric LLY system, is one of the paper main concerns. Two extreme regimes of the N parameter are explored: 1) For few bosons we fall in the realm of supersymmetric quantummechanics with a short number of degrees of freedom, e.g., the SUSY Pösch-Teller potentials if N = 1 . 2) For large N we deal with supersymmetric extensions of many-body systems in the thermodynamic limit akin, e.g., to the supersymmetric Calogero-Sutherland systems. Emphasis will be put in the investigation of the ground-state structure of these quantummechanical systems enjoying {N}=2 extended supersymmetry without spoiling integrability. The decision about wether or not supersymmetry is spontaneously broken, a central question in SUSY quantummechanics determined from the ground-state structure, is another goal of the paper.
This paper addresses foundational issues related to quantum computing. The need for a universally valid theory such as quantummechanics to describe to some extent its own validation is noted. This includes quantummechanical descriptions of systems that do theoretical calculations (i.e. quantum computers) and systems that perform experiments. Quantum robots interacting with an environment are a small first step in this direction. Quantum robots are described here as mobile quantum systems with on-board quantum computers that interact with environments. Included are discussions on the carrying out of tasks and the division of tasks into computation and action phases. Specificmore » models based on quantum Turing machines are described. Differences and similarities between quantum robots plus environments and quantum computers are discussed.« less
Single photon experiments involving a Mach-Zehnder interferometer can illustrate the fundamental principles of quantummechanics, e.g., the wave-particle duality of a single photon, single photon interference, and the probabilistic nature of quantum measurement involving single photons. These experiments explicitly make the connection between the…
Nieuwenhuizen, Theo M.; Mehmani, Bahar; Špička, Václav; Aghdami, Maryam J.; Khrennikov, Andrei Yu
2007-09-01
pt. A. Introductions. The mathematical basis for deterministic quantummechanics / G.'t Hooft. What did we learn from quantum gravity? / A. Ashtekar. Bose-Einstein condensates and EPR quantum non-locality / F. Laloe. The quantum measurement process: lessons from an exactly solvable model / A.E. Allahverdyan, R. Balian and Th. M. Nieuwenhuizen -- pt. B. Quantummechanics and quantum information. POVMs: a small but important step beyond standard quantummechanics / W. M. de Muynck. State reduction by measurements with a null result / G. Nienhuis. Solving open questions in the Bose-Einstein condensation of an ideal gas via a hybrid mixture of laser and statistical physics / M. Kim, A. Svidzinsky and M.O. Scully. Twin-Photon light scattering and causality / G. Puentes, A. Aiello and J. P. Woerdman. Simultaneous measurement of non-commuting observables / G. Aquino and B. Mehmani. Quantum decoherence and gravitational waves / M.T. Jaekel ... [et al.]. Role of various entropies in the black hole information loss problem / Th. M. Nieuwenhuizen and I.V. Volovich. Quantum and super-quantum correlations / G.S. Jaeger -- pt. C. Long distance correlations and bell inequalities. Understanding long-distance quantum correlations / L. Marchildon. Connection of probability models to EPR experiments: probability spaces and Bell's theorem / K. Hess and W. Philipp. Fair sampling vs no-signalling principle in EPR experiments / G. Adenier and A. Yu. Khrennikov -- pt. D. Mathematical foundations. Where the mathematical structure of quantummechanics comes from / G.M. D'Ariano. Phase space description of quantummechanics and non-commutative geometry: Wigner-Moyal and Bohm in a wider context / B.J. Hiley. Quantummechanics as simple algorithm for approximation of classical integrals / A. Yu. Khrennikov. Noncommutative quantummechanics viewed from Feynman Formalism / J. Lages ... [et al.]. Beyond the quantum in Snyder space / J.F.S. van Huele and M. K. Transtrum -- pt. E. Stochastic
Quantummechanics (QM) and molecular mechanics (MM) calculations were performed to elucidate Young’s moduli for a series of cellulose Iß models. Computations using the second generation empirical force field MM3 with a disaccharide cellulose model, 1,4'-O-dimethyl-ß-cellobioside (DMCB), and an analo...
According to the actuality of Dezhou University, some useful reforms in teaching content, teaching method, and teaching measure are introduced, combining with the characteristics of the course of quantummechanism in this article.
The complementarity between signaling and randomness in any communicated resource that can simulate singlet statistics is generalized by relaxing the assumption of free will in the choice of measurement settings. We show how to construct an ontological extension for quantummechanics (QMs) through the oblivious embedding of a sound simulation protocol in a Newtonian spacetime. Minkowski or other intermediate spacetimes are ruled out as the locus of the embedding by virtue of hidden influence inequalities. The complementarity transferred from a simulation to the extension unifies a number of results about quantum non-locality, and implies that special relativity has a different significance for the ontological model and for the operational theory it reproduces. Only the latter, being experimentally accessible, is required to be Lorentz covariant. There may be certain Lorentz non-covariant elements at the ontological level, but they will be inaccessible at the operational level in a valid extension. Certain arguments against the extendability of QM, due to Conway and Kochen (2009) and Colbeck and Renner (2012), are attributed to their assumption that the spacetime at the ontological level has Minkowski causal structure.
Ionization and charge migration in DNA play crucial roles in mechanisms of DNA damage caused by ionizing radiation, oxidizing agents and photo-irradiation. Therefore, an evaluation of the ionization properties of the DNA bases is central to the full interpretation and understanding of the elementary reactive processes that occur at the molecular level during the initial exposure and afterwards. Ab initio quantummechanical (QM) methods have been successful in providing highly accurate evaluations of key parameters, such as ionization energies (IE) of DNA bases. Hence, in this study, we performed high-level QM calculations to characterize the molecular energy levels and potential energy surfaces, which shed light on ionization and charge migration between DNA bases. In particular, we examined the IEs of guanine, the most easily oxidized base, isolated and embedded in base clusters, and investigated the mechanism of charge migration over two and three stacked guanines. The IE of guanine in the human telomere sequence has also been evaluated. We report a simple molecular orbital analysis to explain how modifications in the base sequence are expected to change the efficiency of the sequence as a hole trap. Finally, the application of a hybrid approach combining quantummechanics with molecular mechanics brings an interesting discussion as to how the native aqueous DNA environment affects the IE threshold of nucleobases.
Recently, there have been many efforts to use the research techniques developed in the field of physics education research to improve the teaching and learning of quantummechanics. In particular, part of this research is focusing on misconceptions held by students. For instance, a set of misconceptions is associated with the concept of stationary…
Preface; Part I. Physics Concepts in Social Science? A Discussion: 1. Classical, statistical and quantummechanics: all in one; 2. Econophysics: statistical physics and social science; 3. Quantum social science: a non-mathematical motivation; Part II. Mathematics and Physics Preliminaries: 4. Vector calculus and other mathematical preliminaries; 5. Basic elements of quantummechanics; 6. Basic elements of Bohmian mechanics; Part III. Quantum Probabilistic Effects in Psychology: Basic Questions and Answers: 7. A brief overview; 8. Interference effects in psychology - an introduction; 9. A quantum-like model of decision making; Part IV. Other Quantum Probabilistic Effects in Economics, Finance and Brain Sciences: 10. Financial/economic theory in crisis; 11. Bohmian mechanics in finance and economics; 12. The Bohm-Vigier Model and path simulation; 13. Other applications to economic/financial theory; 14. The neurophysiological sources of quantum-like processing in the brain; Conclusion; Glossary; Index.
The `underdetermination of metaphysics by the physics' is the thesis that our best scientific theories do not uniquely determine their ontologies. Non-relativistic quantummechanics is famously thought to exemplify this kind of underdetermination: it may be seen as compatible with both an ontology of individual objects and with an ontology of non-individual objects. A possible way out of the dilema thus created consists in adopting some version of Ontic Structural Realism (OSR), a view according to which the metaphysically relevant aspect of the theory is its structure, not the nature of the objects dealt with. According to OSR, particular objects may be dispensed with (eliminated or re-conceptualized) in favor of the structure of the theory. In this paper we shall argue that the underdetermination of metaphysics by the physics is a consequence of a too strict naturalism in ontology. As a result, when a mitigated ontological naturalism is taken into account, underdetermination does not appear to have such dark consequences for object-oriented ontologies in quantummechanics.
This is a call for contributions to a special issue of Journal of Physics A: Mathematical and General entitled `Singular Interactions in QuantumMechanics: Solvable Models'. This issue should be a repository for high quality original work. We are interested in having the topic interpreted broadly, that is, to include contributions dealing with point-interaction models, one- and many-body, quantum graphs, including graph-like structures coupling different dimensions, interactions supported by curves, manifolds, and more complicated sets, random and nonlinear couplings, etc., as well as approximations helping us to understand the meaning of singular couplings and applications of such models on different parts of quantummechanics. We believe that when the second printing of the `bible' of the field, the book Solvable Models in QuantumMechanics by S Albeverio, F Gesztesy, the late R Høegh-Krohn and H Holden, appears it is the right moment to review new developments in this area, with the hope of stimulating further development of these extremely useful techniques. The Editorial Board has invited G Dell'Antonio, P Exner and V Geyler to serve as Guest Editors for the special issue. Their criteria for acceptance of contributions are as follows: bullet The subject of the paper should relate to singular interactions in quantummechanics in the sense described above. bullet Contributions will be refereed and processed according to the usual procedure of the journal. bullet Papers should be original; reviews of a work published elsewhere will not be accepted. The guidelines for the preparation of contributions are as follows: bullet The DEADLINE for submission of contributions is 31 October 2004. This deadline will allow the special issue to appear in about April 2005. bullet There is a nominal page limit of 15 printed pages (approximately 9000 words) per contribution. Papers exceeding these limits may be accepted at the discretion of the Guest Editors. Further advice on
de Teramond, Guy F.; Dosch, Hans Gunter; Brodsky, Stanley J.
2015-02-27
We describe the observed light-baryon spectrum by extending superconformal quantummechanics to the light front and its embedding in AdS space. This procedure uniquely determines the confinement potential for arbitrary half-integer spin. To this end, we show that fermionic wave equations in AdS space are dual to light-front supersymmetric quantum-mechanical bound-state equations in physical space-time. The specific breaking of conformal invariance explains hadronic properties common to light mesons and baryons, such as the observed mass pattern in the radial and orbital excitations, from the spectrum generating algebra. Lastly, the holographic embedding in AdS also explains distinctive and systematic features, suchmore » as the spin-J degeneracy for states with the same orbital angular momentum, observed in the light-baryon spectrum.« less
General relativity and quantummechanism are two separate rules of modern physics explaining how nature works. Both theories are accurate, but the direct connection between two theories was not yet clarified. Recently, researchers blur the line between classical and quantum physics by connecting chaos and entanglement equation. Here in this paper, we showed the Duan's extended HM theory, which has the solution of the general relativity, can also have the solutions of the classic chaos equations and even the solution of Schrödinger equation in quantum physics, suggesting the extended theory of harmonic maps may act as a universal theory ofmore » physics.« less
General relativity and quantummechanism are two separate rules of modern physics explaining how nature works. Both theories are accurate, but the direct connection between two theories was not yet clarified. Recently, researchers blur the line between classical and quantum physics by connecting chaos and entanglement equation. Here in this paper, we showed the Duan's extended HM theory, which has the solution of the general relativity, can also have the solutions of the classic chaos equations and even the solution of Schrödinger equation in quantum physics, suggesting the extended theory of harmonic maps may act as a universal theory ofmore » physics.« less
Symplectic quantummechanics (SMQ) makes possible to derive the Wigner function without the use of the Liouville-von Neumann equation. In this formulation of the quantum theory the Galilei Lie algebra is constructed using the Weyl (or star) product with Q ˆ = q ⋆ = q +iħ/2∂p , P ˆ = p ⋆ = p -iħ/2∂q, and the Schrödinger equation is rewritten in phase space; in consequence physical applications involving the Coulomb potential present some specific difficulties. Within this context, in order to treat the Schrödinger equation in phase space, a procedure based on the Levi-Civita (or Bohlin) transformation is presented and applied to two-dimensional (2D) hydrogen atom. Amplitudes of probability in phase space and the correspondent Wigner quasi-distribution functions are derived and discussed.
The cosmological particle horizon is the maximum measurable length in the Universe. The existence of such a maximum observable length scale implies a modification of the quantum uncertainty principle. Thus due to nonlocality of quantummechanics, the global properties of the Universe could produce a signature on the behavior of local quantum systems. A generalized uncertainty principle (GUP) that is consistent with the existence of such a maximum observable length scale lmax is Δ x Δ p ≥ℏ2/1/1 -α Δ x2 where α =lmax-2≃(H0/c )2 (H0 is the Hubble parameter and c is the speed of light). In addition to the existence of a maximum measurable length lmax=1/√{α }, this form of GUP implies also the existence of a minimum measurable momentum pmin=3/√{3 } 4 ℏ√{α }. Using appropriate representation of the position and momentum quantum operators we show that the spectrum of the one-dimensional harmonic oscillator becomes E¯n=2 n +1 +λnα ¯ where E¯n≡2 En/ℏω is the dimensionless properly normalized n th energy level, α ¯ is a dimensionless parameter with α ¯≡α ℏ/m ω and λn˜n2 for n ≫1 (we show the full form of λn in the text). For a typical vibrating diatomic molecule and lmax=c /H0 we find α ¯˜10-77 and therefore for such a system, this effect is beyond the reach of current experiments. However, this effect could be more important in the early Universe and could produce signatures in the primordial perturbation spectrum induced by quantum fluctuations of the inflaton field.
Rationality is the universal invariant among human behavior, universe physical laws and ordered and complex biological systems. Econophysics isboth the use of physical concepts in Finance and Economics, and the use of Information Economics in Physics. In special, we will show that it is possible to obtain the QuantumMechanics principles using Information and Game Theory.
It is shown how the time-dependent Schrodinger equation may be simply derived from the dynamical postulate of Feynman's path integral formulation of quantummechanics and the Hamilton-Jacobi equation of classical mechanics. Schrodinger's own published derivations of quantum wave equations, the first of which was also based on the Hamilton-Jacobi…
Molecular mechanics methods can efficiently compute the macroscopic properties of a large molecular system but cannot represent the electronic changes that occur during a chemical reaction or an electronic transition. Quantummechanical methods can accurately simulate these processes, but they require considerably greater computational resources. Because electronic changes typically occur in a limited part of the system, such as the solute in a molecular solution or the substrate within the active site of enzymatic reactions, researchers can limit the quantum computation to this part of the system. Researchers take into account the influence of the surroundings by embedding this quantum computation into a calculation of the whole system described at the molecular mechanical level, a strategy known as the mixed quantummechanics/molecular mechanics (QM/MM) approach. The accuracy of this embedding varies according to the types of interactions included, whether they are purely mechanical or classically electrostatic. This embedding can also introduce the induced polarization of the surroundings. The difficulty in QM/MM calculations comes from the splitting of the system into two parts, which requires severing the chemical bonds that link the quantummechanical subsystem to the classical subsystem. Typically, researchers replace the quantoclassical atoms, those at the boundary between the subsystems, with a monovalent link atom. For example, researchers might add a hydrogen atom when a C-C bond is cut. This Account describes another approach, the Local Self Consistent Field (LSCF), which was developed in our laboratory. LSCF links the quantummechanical portion of the molecule to the classical portion using a strictly localized bond orbital extracted from a small model molecule for each bond. In this scenario, the quantoclassical atom has an apparent nuclear charge of +1. To achieve correct bond lengths and force constants, we must take into account the inner shell of
In this Comment we point out some shortcomings in two papers [N. Laskin, Phys. Rev. E 62, 3135 (2000), 10.1103/PhysRevE.62.3135; N. Laskin, Phys. Rev. E 66, 056108 (2002), 10.1103/PhysRevE.66.056108]. We prove that the fractional uncertainty relation does not hold generally. The probability continuity equation in fractional quantummechanics has a missing source term, which leads to particle teleportation, i.e., a particle can teleport from a place to another. Since the relativistic kinetic energy can be viewed as an approximate realization of the fractional kinetic energy, the particle teleportation should be an observable relativistic effect in quantummechanics. With the help of this concept, superconductivity could be viewed as the teleportation of electrons from one side of a superconductor to another and superfluidity could be viewed as the teleportation of helium atoms from one end of a capillary tube to the other. We also point out how to teleport a particle to an arbitrary destination.
In this Comment we point out some shortcomings in two papers [N. Laskin, Phys. Rev. E 62, 3135 (2000)10.1103/PhysRevE.62.3135; N. Laskin, Phys. Rev. E 66, 056108 (2002)10.1103/PhysRevE.66.056108]. We prove that the fractional uncertainty relation does not hold generally. The probability continuity equation in fractional quantummechanics has a missing source term, which leads to particle teleportation, i.e., a particle can teleport from a place to another. Since the relativistic kinetic energy can be viewed as an approximate realization of the fractional kinetic energy, the particle teleportation should be an observable relativistic effect in quantummechanics. With the help of this concept, superconductivity could be viewed as the teleportation of electrons from one side of a superconductor to another and superfluidity could be viewed as the teleportation of helium atoms from one end of a capillary tube to the other. We also point out how to teleport a particle to an arbitrary destination.
For many students, the conceptual learning of quantummechanics can be rather painful owing to the counter-intuitive nature of quantum phenomena. In order to enhance students' understanding of the odd behaviour of photons and electrons, we introduce a computational simulation of the Mach-Zehnder interferometer, developed by our research group. An…
Protein kinases catalyze the transfer of the γ-phosphoryl group from ATP, a key regulatory process governing signalling pathways in eukaryotic cells. The structure of the active site in these enzymes is highly conserved implying common catalytic mechanism. In this work we investigate the reaction process in cAPK protein kinase (PKA) using a combined quantummechanics and molecular mechanics approach. The novel computational features of our work include reaction pathway determination with nudged elastic band methodology and calculation of free energy profiles of the reaction process taking into account finite temperature fluctuations of the protein environment. We find that the transfermore » of the γ-phosphoryl group in the protein environment is an exothermic reaction with the reaction barrier of 15 kcal/mol.« less
Li, Guochang; Chen, George, E-mail: gc@ecs.soton.ac.uk, E-mail: sli@mail.xjtu.edu.cn; School of Electronic and Computer Science, University of Southampton, Southampton SO17 1BJ
Charge transport properties in nanodielectrics present different tendencies for different loading concentrations. The exact mechanisms that are responsible for charge transport in nanodielectrics are not detailed, especially for high loading concentration. A charge transport model in nanodielectrics has been proposed based on quantum tunneling mechanism and dual-level traps. In the model, the thermally assisted hopping (TAH) process for the shallow traps and the tunnelling process for the deep traps are considered. For different loading concentrations, the dominant charge transport mechanisms are different. The quantum tunneling mechanism plays a major role in determining the charge conduction in nanodielectrics with high loadingmore » concentrations. While for low loading concentrations, the thermal hopping mechanism will dominate the charge conduction process. The model can explain the observed conductivity property in nanodielectrics with different loading concentrations.« less
This paper, following a brief introduction, is divided into five parts. Part I outlines the theory of the molecular orbital method for the ground, ionized and excited states of molecules. Part II gives a brief summary of the interaction integrals and their tabulation. Part III outlines an automatic program designed for the computation of various states of molecules. Part IV gives examples of the study of ground, ionized and excited states of CO, BH and N2 where the program of automatic computation and molecular integrals have been utilized. Part V enlists some special problems of Molecular QuantumMechanics are being tackled at New York University.
The argument follows from the viewpoint that quantummechanics is taken not in the usual form involving vectors and linear operators in Hilbert spaces, but as a boundary value problem for a special class of partial differential equations-in the present work, the nonrelativistic Schrodinger equation for motion of a structureless particle in four- dimensional space-time in the presence of a potential energy distribution that can be time-as well as space-dependent. The domain of interest is taken to be one of two semi-infinite boxes, one bounded by two t=constant planes and the other by two t=constant planes. Each gives rise to a characteristic boundary value problem: one in which the initial, input values on one t=constant wall are given, with zero asymptotic wavefunction values in all spatial directions, the output being the values on the second t=constant wall; the second with certain input values given on both z=constant walls, with zero asymptotic values in all directions involving time and the other spatial coordinates, the output being the complementary values on the z=constant walls. The first problem corresponds to ordinary quantummechanics; the second, to a fully time-dependent version of a problem normally considered only for the steady state (time-independent Schrodinger equation). The second problem is formulated in detail. A conserved indefinite metric is associated with space-like propagation, where the sign of the norm of a unidirectional state corresponds to its spatial direction of travel.
A fundamental physical principle that has consequences for the topology of space-time is the principle of Einstein-Weyl causality. This also has quantummechanical manifestations. Borchers and Sen have rigorously investigated the mathematical implications of Einstein-Weyl causality and shown the denumerable space-time Q2 would be implied. They were left with important philosophical paradoxes regarding the nature of the physical real line E, e.g., whether E = R, the real line of mathematics. In order to remove these paradoxes an investigation into a constructible foundation is suggested. We have pursued such a program and find it indeed provides a dense, denumerable space-time and, moreover, an interesting connection with quantummechanics. We first show that this constructible theory contains polynomial functions which are locally homeomorphic with a dense, denumerable metric space R* and are inherently quantized. Eigenfunctions governing fields can then be effectively obtained by computational iteration. Postulating a Lagrangian for fields in a compactified space-time, we get a general description of which the Schrodinger equation is a special case. From these results we can then also show that this denumerable space-time is relational (in the sense that space is not infinitesimally small if and only if it contains a quantized field) and, since Q2 is imbedded in R*2, it directly fulfills the strict topological requirements for Einstein-Weyl causality. Therefore, the theory predicts that E = R*.
Sodt, Alexander J; Mei, Ye; König, Gerhard; Tao, Peng; Steele, Ryan P; Brooks, Bernard R; Shao, Yihan
2015-03-05
In combined quantummechanical/molecular mechanical (QM/MM) free energy calculations, it is often advantageous to have a frozen geometry for the quantummechanical (QM) region. For such multiple-environment single-system (MESS) cases, two schemes are proposed here for estimating the polarization energy: the first scheme, termed MESS-E, involves a Roothaan step extrapolation of the self-consistent field (SCF) energy; whereas the other scheme, termed MESS-H, employs a Newton-Raphson correction using an approximate inverse electronic Hessian of the QM region (which is constructed only once). Both schemes are extremely efficient, because the expensive Fock updates and SCF iterations in standard QM/MM calculations are completely avoided at each configuration. They produce reasonably accurate QM/MM polarization energies: MESS-E can predict the polarization energy within 0.25 kcal/mol in terms of the mean signed error for two of our test cases, solvated methanol and solvated β-alanine, using the M06-2X or ωB97X-D functionals; MESS-H can reproduce the polarization energy within 0.2 kcal/mol for these two cases and for the oxyluciferin-luciferase complex, if the approximate inverse electronic Hessians are constructed with sufficient accuracy.
Research on student epistemologies in introductory courses has highlighted the importance of understanding physics as "a refinement of everyday thinking" [A. Einstein, J. Franklin Inst. 221, 349 (1936)]. That view is difficult to sustain in quantummechanics, for students as for physicists. How might students manage the transition? In…
One of the traditional obstacles to learning quantummechanics is the relatively high level of mathematical proficiency required to solve even routine problems. Modern computer algebra systems are now sufficiently reliable that they can be used as mathematical assistants to alleviate this difficulty. In the quantummechanics course at the University of Lethbridge, the traditional three lecture hours per week have been replaced by two lecture hours and a one-hour computer-aided problem solving session using a computer algebra system (Maple). While this somewhat reduces the number of topics that can be tackled during the term, students have a better opportunity to familiarize themselves with the underlying theory with this course design. Maple is also available to students during examinations. The use of a computer algebra system expands the class of feasible problems during a time-limited exercise such as a midterm or final examination. A modern computer algebra system is a complex piece of software, so some time needs to be devoted to teaching the students its proper use. However, the advantages to the teaching of quantummechanics appear to outweigh the disadvantages.
The constraints imposed on observables by the requirement that transmission not occur in the Einstein-Podolsky-Rosen (EPR) experiment are determined, leading to a different treatment of separated systems from that originally proposed by Weinberg (1989). It is found that forbidding EPR communication in nonlinear quantummechanics necessarily leads to another sort of unusual communication: that between different branches of the wave function.
In this second talk, we delve further into qCraft, which is an extension, or ``mod,'' of the popular video game Minecraft. We explain how quantum-mechanical phenomena-such as superposition, observer-dependency, and entanglement-are implemented in qCraft. We finish with a short demo and share our experiences with its use in primary school and high school classrooms.
Zhang, Xiyun; DeChancie, Jason; Gunaydin, Hakan; Chowdry, Arnab B; Clemente, Fernando R; Smith, Adam J T; Handel, T M; Houk, K N
2008-02-01
The design of active sites has been carried out using quantummechanical calculations to predict the rate-determining transition state of a desired reaction in presence of the optimal arrangement of catalytic functional groups (theozyme). Eleven versatile reaction targets were chosen, including hydrolysis, dehydration, isomerization, aldol, and Diels-Alder reactions. For each of the targets, the predicted mechanism and the rate-determining transition state (TS) of the uncatalyzed reaction in water is presented. For the rate-determining TS, a catalytic site was designed using naturalistic catalytic units followed by an estimation of the rate acceleration provided by a reoptimization of the catalytic site. Finally, the geometries of the sites were compared to the X-ray structures of related natural enzymes. Recent advances in computational algorithms and power, coupled with successes in computational protein design, have provided a powerful context for undertaking such an endeavor. We propose that theozymes are excellent candidates to serve as the active site models for design processes.
Castrigiano, Domenico P. L., E-mail: castrig@ma.tum.de; Leiseifer, Andreas D., E-mail: andreas.leiseifer@tum.de
2015-07-15
Causal localizations describe the position of quantum systems moving not faster than light. They are constructed for the systems with finite spinor dimension. At the center of interest are the massive relativistic systems. For every positive mass, there is the sequence of Dirac tensor-localizations, which provides a complete set of inequivalent irreducible causal localizations. They obey the principle of special relativity and are fully Poincaré covariant. The boosters are determined by the causal position operator and the other Poincaré generators. The localization with minimal spinor dimension is the Dirac localization. Thus, the Dirac equation is derived here as a meremore » consequence of the principle of causality. Moreover, the higher tensor-localizations, not known so far, follow from Dirac’s localization by a simple construction. The probability of localization for positive energy states results to be described by causal positive operator valued (PO-) localizations, which are the traces of the causal localizations on the subspaces of positive energy. These causal Poincaré covariant PO-localizations for every irreducible massive relativistic system were, all the more, not known before. They are shown to be separated. Hence, the positive energy systems can be localized within every open region by a suitable preparation as accurately as desired. Finally, the attempt is made to provide an interpretation of the PO-localization operators within the frame of conventional quantummechanics attributing an important role to the negative energy states.« less
Castrigiano, Domenico P. L.; Leiseifer, Andreas D.
2015-07-01
Causal localizations describe the position of quantum systems moving not faster than light. They are constructed for the systems with finite spinor dimension. At the center of interest are the massive relativistic systems. For every positive mass, there is the sequence of Dirac tensor-localizations, which provides a complete set of inequivalent irreducible causal localizations. They obey the principle of special relativity and are fully Poincaré covariant. The boosters are determined by the causal position operator and the other Poincaré generators. The localization with minimal spinor dimension is the Dirac localization. Thus, the Dirac equation is derived here as a mere consequence of the principle of causality. Moreover, the higher tensor-localizations, not known so far, follow from Dirac's localization by a simple construction. The probability of localization for positive energy states results to be described by causal positive operator valued (PO-) localizations, which are the traces of the causal localizations on the subspaces of positive energy. These causal Poincaré covariant PO-localizations for every irreducible massive relativistic system were, all the more, not known before. They are shown to be separated. Hence, the positive energy systems can be localized within every open region by a suitable preparation as accurately as desired. Finally, the attempt is made to provide an interpretation of the PO-localization operators within the frame of conventional quantummechanics attributing an important role to the negative energy states.
The lectures that follow were originally given in 1992, and written up only slightly later. Since then there have been dramatic developments in the quantum theory of black holes, especially in the context of string theory. None of these are reflected here. The concept of quantum hair, which is discussed at length in the lectures, is certainly of permanent interest, and I continue to believe that in some generalized form it will prove central to the whole question of how information is stored in black holes. The discussion of scattering and emission modes from various classes of black holes could be substantially simplified using modern techniques, and from currently popular perspectives the choice of examples might look eccentric. On the other hand fashions have changed rapidly in the field, and the big questions as stated and addressed here, especially as formulated for "real" black holes (nonextremal, in four-dimensional, asymptotically flat space-time, with supersymmetry broken), remain pertinent even as the tools to address them may evolve. The four lectures I gave at the school were based on two lengthy papers that have now been published, "Black Holes as Elementary Particles," Nuclear Physics B380, 447 (1992) and "Quantum Hair on Black Holes," Nuclear Physics B378, 175 (1992). The unifying theme of this work is to help make plausible the possibility that black holes, although they are certainly unusual and extreme states of matter, may be susceptible to a description using concepts that are not fundamentally different from those we use in describing other sorts of quantum-mechanical matter. In the first two lectures I discussed dilaton black holes. The fact that apparently innocuous changes in the "matter" action can drastically change the properties of a black hole is already very significant: it indicates that the physical properties of small black holes cannot be discussed reliably in the abstract, but must be considered with due regard to the rest of
In this work, we present an optimized perturbative quantummechanics/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.
In this work, we present an optimized perturbative quantummechanics/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.
Affine transformations (dilatations and translations) are used to define a deformation of one-dimensional N = 2 supersymmetric quantummechanics. Resulting physical systems do not have conserved charges and degeneracies in the spectra. Instead, superpartner Hamiltonians are q-isospectral, i.e. the spectrum of one can be obtained from another (with possible exception of the lowest level) by q(sup 2)-factor scaling. This construction allows easily to rederive a special self-similar potential found by Shabat and to show that for the latter a q-deformed harmonic oscillator algebra of Biedenharn and Macfarlane serves as the spectrum generating algebra. A general class of potentials related to the quantum conformal algebra su(sub q)(1,1) is described. Further possibilities for q-deformation of known solvable potentials are outlined.
Molecular mechanics models have been applied extensively to study the dynamics of proteins and nucleic acids. Here we report the development of a third-generation point-charge all-atom force field for proteins. Following the earlier approach of Cornell et al., the charge set was obtained by fitting to the electrostatic potentials of dipeptides calculated using B3LYP/cc-pVTZ//HF/6-31G** quantummechanical methods. The main-chain torsion parameters were obtained by fitting to the energy profiles of Ace-Ala-Nme and Ace-Gly-Nme di-peptides calculated using MP2/cc-pVTZ//HF/6-31G** quantummechanical methods. All other parameters were taken from the existing AMBER data base. The major departure from previous force fields is that all quantummechanical calculations were done in the condensed phase with continuum solvent models and an effective dielectric constant of epsilon = 4. We anticipate that this force field parameter set will address certain critical short comings of previous force fields in condensed-phase simulations of proteins. Initial tests on peptides demonstrated a high-degree of similarity between the calculated and the statistically measured Ramanchandran maps for both Ace-Gly-Nme and Ace-Ala-Nme di-peptides. Some highlights of our results include (1) well-preserved balance between the extended and helical region distributions, and (2) favorable type-II poly-proline helical region in agreement with recent experiments. Backward compatibility between the new and Cornell et al. charge sets, as judged by overall agreement between dipole moments, allows a smooth transition to the new force field in the area of ligand-binding calculations. Test simulations on a large set of proteins are also discussed. Copyright 2003 Wiley Periodicals, Inc. J Comput Chem 24: 1999-2012, 2003
Greenberger-Horne-Zeilinger (GHZ) and cluster states are two typical kinds of multipartite entangled states and can respectively be used for realizing quantum networks and one-way computation. We propose a feasible scheme for generating Gaussian GHZ and cluster states of multiple mechanical oscillators by pulsed cavity optomechanics. In our scheme, each optomechanical cavity is driven by a blue-detuned pulse to establish quantum steerable correlations between the cavity output field and the mechanical oscillator, and the cavity outputs are combined at a beam-splitter array with given transmissivity and reflectivity for each beam splitter. We show that by harnessing the light-mechanical steerable correlations, the mechanical GHZ and cluster states can be realized via homodyne detection on the amplitude and phase quadratures of the output fields from the beam-splitter array. These achieved mechanical entangled states can be viewed as the output states of an effective mechanical beam-splitter array with the mechanical inputs prepared in squeezed states with the light-mechanical steering. The effects of detection efficiency and thermal noise on the achieved mechanical states are investigated. The present scheme does not require externally injected squeezing and it can also be applicable to other systems such as light-atomic-ensemble interface, apart from optomechanical systems.
We present a rigorous path integral treatment of free motion on the Poincaré upper half plane. The Poincaré upper half plane, as a riemannian manifold, has recently become important in string theory and in the theory of quantum chaos. The calculation is done by a time-transformation and the use of the canonical method for determining quantum corrections to the classical lagrangian. Furthermore, we shall show that the same method also works for Liouville quantummechanics. In both cases, the energy spectrum and the normalized wavefunctions are determined.
The concept of ‘super-indeterminism’ captures the notion that the free choice assumption of orthodox quantummechanics necessitates only the following requirement: an agent's free-choice performance in the selection of measurement settings must not represent an exception to the rule of irreducible quantum indeterminism in the physical universe (i.e, “universal indeterminism”). Any additional metaphysical speculation, such as to whether quantum indeterminism, i.e., intrinsic randomness, implicates the reality of experimenter “freedom”, “free will”, or “free choice”, is redundant in relation to the predictive success of orthodox quantummechanics. Accordingly, super-indeterminism views as redundant also, from a technical standpoint, whether an affirmative or a negative answer is claimed in reference to universal indeterminism as a necessary precondition for experimenter freedom. Super-indeterminism accounts, for example, for the circular reasoning which is implicit in the free will theorem by Conway and Kochen [1,2]. The concept of super-indeterminism is of great assistance in clarifying the often misunderstood meaning of the concept of “free variables” as used by John Bell [3]. The present work argues that Bell sought an operational, effective free will theorem, one based upon the notion of “determinism without predetermination”, i.e., one wherein “free variables” represent universally uncomputable variables. In conclusion, the standard interpretation of quantum theory does not answer, and does not need to answer in order to ensure the predictive success of orthodox theory, the question of whether either incompatibilism or compatibilism is valid in relation to free-will metaphysics and to the free-will phenomenology of experimenter agents in quantummechanics.
Ab initio quantummechanics/molecular mechanics (QM/MM) molecular dynamics simulation is a useful tool to calculate thermodynamic properties such as potential of mean force for chemical reactions but intensely time consuming. In this paper, we developed a new method using the internal force correction for low-level semiempirical QM/MM molecular dynamics samplings with a predefined reaction coordinate. As a correction term, the internal force was predicted with a machine learning scheme, which provides a sophisticated force field, and added to the atomic forces on the reaction coordinate related atoms at each integration step. We applied this method to two reactions in aqueous solution and reproduced potentials of mean force at the ab initio QM/MM level. The saving in computational cost is about 2 orders of magnitude. The present work reveals great potentials for machine learning in QM/MM simulations to study complex chemical processes.
In their comment, Sanz and Miret-Artés (SMA) describe previous trajectory-based formalisms based on the quantum Hamilton-Jacobi (QHJ) formalism. In this reply, we highlight our unique contributions: the identification of the smallness of the quantum force in the complex QHJ and its solution using complex trajectories. SMA also raise the question of how the term locality should be used in quantummechanics. We suggest that at least certain aspects of nonlocality can depend on the method used to solve the problem.
he hallmark of a good book of problems is that it allows you to become acquainted with an unfamiliar topic quickly and efficiently. The QuantumMechanics Solver fits this description admirably. The book contains 27 problems based mainly on recent experimental developments, including neutrino oscillations, tests of Bell's inequality, Bose Einstein condensates, and laser cooling and trapping of atoms, to name a few. Unlike many collections, in which problems are designed around a particular mathematical method, here each problem is devoted to a small group of phenomena or experiments. Most problems contain experimental data from the literature, and readers are asked to estimate parameters from the data, or compare theory to experiment, or both. Standard techniques (e.g., degenerate perturbation theory, addition of angular momentum, asymptotics of special functions) are introduced only as they are needed. The style is closer to a non-specialist seminar rather than an undergraduate lecture. The physical models are kept simple; the emphasis is on cultivating conceptual and qualitative understanding (although in many of the problems, the simple models fit the data quite well). Some less familiar theoretical techniques are introduced, e.g. a variational method for lower (not upper) bounds on ground-state energies for many-body systems with two-body interactions, which is then used to derive a surprisingly accurate relation between baryon and meson masses. The exposition is succinct but clear; the solutions can be read as worked examples if you don't want to do the problems yourself. Many problems have additional discussion on limitations and extensions of the theory, or further applications outside physics (e.g., the accuracy of GPS positioning in connection with atomic clocks; proton and ion tumor therapies in connection with the Bethe Bloch formula for charged particles in solids). The problems use mainly non-relativistic quantummechanics and are organised into three
For some authors, an adequate notion of emergence must include an account of a mechanism by means of which emergent behavior is realized. This appeal to mechanism is problematic in the case of the fractional quantum Hall effect (FQHE). There is a consensus among physicists that the FQHE exhibits emergent phenomena, but there are at least four alternative explanations of the latter that, arguably, appeal to ontologically distinct mechanisms, both at the microphysics level and at the level of general organizing principles. In light of this underdetermination of mechanism, one is faced with the following options: (I) deny that emergence is present in the FQHE; (II) argue for the priority of one mechanistic explanation over the others; or (III) temper the desire for a mechanism-centric account of emergence. I will argue that there are good reasons to reject (I) and (II) and accept (III). In particular, I will suggest that a law-centric account of emergence does just fine in explaining the emergent phenomena associated with the FQHE.
We have carried out a computational comparison of all existing quantum-mechanical models for multistep direct (MSD) reactions. The various MSD models, including the so-called Feshbach-Kerman-Koonin, Tamura-Udagawa-Lenske and Nishioka-Yoshida-Weidenmüller models, have been implemented in a single computer system. All model calculations thus use the same set of parameters and the same numerical techniques; only one adjustable parameter is employed. The computational results have been compared with experimental energy spectra and angular distributions for several nuclear reactions, namely, 90Zr(p,p') at 80 MeV, 209Bi(p,p') at 62 MeV, and 93Nb(n,n') at 25.7 MeV. In addition, the results have been compared with the Kalbach systematics and with semiclassical exciton model calculations. All quantum MSD models provide a good fit to the experimental data. In addition, they reproduce the systematics very well and are clearly better than semiclassical model calculations. We furthermore show that the calculated predictions do not differ very strongly between the various quantum MSD models, leading to the conclusion that the simplest MSD model (the Feshbach-Kerman-Koonin model) is adequate for the analysis of experimental data.
Abstracts are reported relating to the techniques used in the research concerning optical transmission of information. Communication through the turbulent atmosphere, quantummechanics, and quantum communication theory are discussed along with the results.
Conceptual problems of the quantum theory of measurement are considered, which are embodied in well-known paradoxes and in Bell's inequalities. Arguments are advanced in favor of the viewpoint that these problems may hardly be solved without direct inclusion of the observer's consciousness in the theoretical description of a quantum measurement. Discussed in this connection is the so-called many-worlds interpretation of quantummechanics proposed by Everett, as is the extension of Everett's concept, which consists in the assumption that separating the quantum state components corresponding to alternative measurements is not only associated with the observer's consciousness but is completely identified with it. This approach is shown to open up qualitatively new avenues for the unification of physics and psychology and, more broadly, of the sciences and the humanities. This may lead to an extension of the theory of consciousness and shed light on significant and previously misunderstood phenomena in the sphere of consciousness.
Zanca, Tommaso; Pellegrini, Franco; Santoro, Giuseppe E; Tosatti, Erio
2018-04-03
The quantum motion of nuclei, generally ignored in the physics of sliding friction, can affect in an important manner the frictional dissipation of a light particle forced to slide in an optical lattice. The density matrix-calculated evolution of the quantum version of the basic Prandtl-Tomlinson model, describing the dragging by an external force of a point particle in a periodic potential, shows that purely classical friction predictions can be very wrong. The strongest quantum effect occurs not for weak but for strong periodic potentials, where barriers are high but energy levels in each well are discrete, and resonant Rabi or Landau-Zener tunneling to states in the nearest well can preempt classical stick-slip with nonnegligible efficiency, depending on the forcing speed. The resulting permeation of otherwise unsurmountable barriers is predicted to cause quantum lubricity, a phenomenon which we expect should be observable in the recently implemented sliding cold ion experiments.
Brown, Benjamin R.; Mason, Andrew; Singh, Chandralekha
2016-01-01
An earlier investigation found that the performance of advanced students in a quantummechanics course did not automatically improve from midterm to final exam on identical problems even when they were provided the correct solutions and their own graded exams. Here, we describe a study, which extended over four years, in which upper-level…
It is first shown that the Dirac’s equation in a relativistic frame could be modified to allow discrete time, in agreement to a recently published upper bound. Next, an exact self-adjoint 4 × 4 relativistic time operator for spin-1/2 particles is found and the time eigenstates for the non-relativistic case are obtained and discussed. Results confirm the quantummechanical speculation that particles can indeed occupy negative energy levels with vanishingly small but non-zero probablity, contrary to the general expectation from classical physics. Hence, Wolfgang Pauli’s objection regarding the existence of a self-adjoint time operator is fully resolved. It is shown that using the time operator, a bosonic field referred here to as energons may be created, whose number state representations in non-relativistic momentum space can be explicitly found.
In combined quantummechanical/molecular mechanical (QM/MM) free energy calculations, it is often advantageous to have a frozen geometry for the quantummechanical (QM) region. For such multiple-environment single-system (MESS) cases, two schemes are proposed here for estimating the polarization energy: the first scheme, termed MESS-E, involves a Roothaan step extrapolation of the self-consistent field (SCF) energy; whereas the other scheme, termed MESS-H, employs a Newton–Raphson correction using an approximate inverse electronic Hessian of the QM region (which is constructed only once). Both schemes are extremely efficient, because the expensive Fock updates and SCF iterations in standard QM/MM calculations are completely avoided at each configuration. They produce reasonably accurate QM/MM polarization energies: MESS-E can predict the polarization energy within 0.25 kcal/mol in terms of the mean signed error for two of our test cases, solvated methanol and solvated β-alanine, using the M06-2X or ωB97X-D functionals; MESS-H can reproduce the polarization energy within 0.2 kcal/mol for these two cases and for the oxyluciferin–luciferase complex, if the approximate inverse electronic Hessians are constructed with sufficient accuracy. PMID:25321186
In combined quantummechanical/molecular mechanical (QM/MM) free energy calculations, it is often advantageous to have a frozen geometry for the quantummechanical (QM) region. For such multiple-environment single-system (MESS) cases, two schemes are proposed here for estimating the polarization energy: the first scheme, termed MESS-E, involves a Roothaan step extrapolation of the self-consistent field (SCF) energy; whereas the other scheme, termed MESS-H, employs a Newton–Raphson correction using an approximate inverse electronic Hessian of the QM region (which is constructed only once). Both schemes are extremely efficient, because the expensive Fock updates and SCF iterations in standard QM/MM calculations are completelymore » avoided at each configuration. Here, they produce reasonably accurate QM/MM polarization energies: MESS-E can predict the polarization energy within 0.25 kcal/mol in terms of the mean signed error for two of our test cases, solvated methanol and solvated β-alanine, using the M06-2X or ωB97X-D functionals; MESS-H can reproduce the polarization energy within 0.2 kcal/mol for these two cases and for the oxyluciferin–luciferase complex, if the approximate inverse electronic Hessians are constructed with sufficient accuracy.« less
In 1935, Einstein, Podolsky and Rosen published their influential paper proposing a now famous paradox (the EPR paradox) that threw doubt on the completeness of quantummechanics. Two fundamental concepts: entanglement and steering, were given in the response to the EPR paper by Schrodinger, which both reflect the nonlocal nature of quantummechanics. In 1964, John Bell obtained an experimentally testable inequality, in which its violation contradicts the prediction of local hidden variable models and agrees with that of quantummechanics. Since then, great efforts have been made to experimentally investigate the nonlocal feature of quantummechanics and many distinguished quantum properties were observed. In this work, along with the discussion of the development of quantum nonlocality, we would focus on our recent experimental efforts in investigating quantum correlations and their applications with optical systems, including the study of entanglement-assisted entropic uncertainty principle, Einstein-Podolsky-Rosen steering and the dynamics of quantum correlations.
We discuss a set of novel discrete symmetry transformations of the 𝒩 = 4 supersymmetric quantummechanical model of a charged particle moving on a sphere in the background of Dirac magnetic monopole. The usual five continuous symmetries (and their conserved Noether charges) and two discrete symmetries together provide the physical realizations of the de Rham cohomological operators of differential geometry. We have also exploited the supervariable approach to derive the nilpotent 𝒩 = 4 SUSY transformations and provided the geometrical interpretation in the language of translational generators along the Grassmannian directions 𝜃α and 𝜃¯α onto (1, 4)-dimensional supermanifold.
In Harding (Trans. Amer. Math. Soc. 348(5), 1839-1862 1996) it was shown that the direct product decompositions of any non-empty set, group, vector space, and topological space X form an orthomodular poset Fact X. This is the basis for a line of study in foundational quantummechanics replacing Hilbert spaces with other types of structures. Here we develop dynamics and an abstract version of a time independent Schrödinger's equation in the setting of decompositions by considering representations of the group of real numbers in the automorphism group of the orthomodular poset Fact X of decompositions.
The last decade has seen great advances in the use of quantummechanics (QM) to solve biological problems of pharmaceutical relevance. For instance, enzymatic catalysis is often investigated by means of the so-called QM/MM approach, which uses QM and molecular mechanics (MM) methods to determine the (free) energy landscape of the enzymatic reaction mechanism. Here, I will discuss a few representative examples of QM and QM/MM studies of important metalloenzymes of pharmaceutical interest (i.e. metallophosphatases and metallo-beta-lactamases). This review article aims to show how QM-based methods can be used to elucidate ligand-receptor interactions. The challenge is then to exploit this knowledge for the structure-based design of new and potent inhibitors, such as transition state (TS) analogues that resemble the structure and physicochemical properties of the enzymatic TS. Given the results and potential expressed to date by QM-based methods in studying biological problems, the application of QM in structure-based drug design will likely increase, making of these once-prohibitive computations a routinely used tool for drug design.
Research in physics has its impact on world view; physics influences the image of nature. On the other hand philosophy thinks about nature and the role of man. The insight that philosophy might indicate the frontiers of human possibilities of thought makes it highly desirable to teach these aspects in physics education. One of the most exciting examples is quantum theory which v. Weizsäcker called a fundamental philosophical advance. I give some hints to implementing philosophical aspects into a course on quantum theory. For this purpose I designed a dialogue between three philosophers - from the Antique, the Enlightenment and a quantum philosopher - discussing results of quantum theory on the background of important philosophical terms. Especially the views of Aristotle are reviewed. This idea has been carried out in a supplementary course on quantum theory for interested teacher students and for in-service training of teachers.
Many organisms living in cold environments can survive subzero temperatures by producing antifreeze proteins (AFPs) or antifreeze glycoproteins. In this paper we investigate the ice-binding surface of type II AFP by quantummechanical methods, which, to the best of our knowledge, represents the first time that molecular orbital computational approaches have been applied to AFPs. Molecular mechanical approaches, including molecular docking, energy minimization, and molecular dynamics simulation, were used to obtain optimal systems for subsequent quantummechanical analysis. We selected 17 surface patches covering the entire surface of the type II AFP and evaluated the interaction energy between each of these patches and two different ice planes using semi-empirical quantummechanical methods. We have demonstrated the weak orbital overlay phenomenon and the change of bond orders in ice. These results consistently indicate that a surface patch containing 19 residues (K37, L38, Y20, E22, Y21, I19, L57, T56, F53, M127, T128, F129, R17, C7, N6, P5, G10, Q1, and W11) is the most favorable ice-binding site for both a regular ice plane and an ice plane where water O atoms are randomly positioned. Furthermore, for the first time the computation results provide new insights into the weakening of the ice lattice upon AFP binding, which may well be a primary factor leading to AFP-induced ice growth inhibition.
Many organisms living in cold environments can survive subzero temperatures by producing antifreeze proteins (AFPs) or antifreeze glycoproteins. In this paper we investigate the ice-binding surface of type II AFP by quantummechanical methods, which, to the best of our knowledge, represents the first time that molecular orbital computational approaches have been applied to AFPs. Molecular mechanical approaches, including molecular docking, energy minimization, and molecular dynamics simulation, were used to obtain optimal systems for subsequent quantummechanical analysis. We selected 17 surface patches covering the entire surface of the type II AFP and evaluated the interaction energy between each of these patches and two different ice planes using semi-empirical quantummechanical methods. We have demonstrated the weak orbital overlay phenomenon and the change of bond orders in ice. These results consistently indicate that a surface patch containing 19 residues (K37, L38, Y20, E22, Y21, I19, L57, T56, F53, M127, T128, F129, R17, C7, N6, P5, G10, Q1, and W11) is the most favorable ice-binding site for both a regular ice plane and an ice plane where water O atoms are randomly positioned. Furthermore, for the first time the computation results provide new insights into the weakening of the ice lattice upon AFP binding, which may well be a primary factor leading to AFP-induced ice growth inhibition. PMID:12324437
Motivated by the question whether quantum gravity can "smear out" the classical singularity we analyze a certain quantum space and its quantum-mechanical completeness. Classical singularity is understood as a geodesic incompleteness, while quantum completeness requires a unique unitary time evolution for test fields propagating on an underlying background. Here the crucial point is that quantum completeness renders the Hamiltonian (or spatial part of the wave operator) to be essentially self-adjoint in order to generate a unique time evolution. We examine a model of quantum space which consists of a noncommutative BTZ black hole probed by a test scalar field. We show that the quantum gravity (noncommutative) effect is to enlarge the domain of BTZ parameters for which the relevant wave operator is essentially self-adjoint. This means that the corresponding quantum space is quantum complete for a larger range of BTZ parameters rendering the conclusion that in the quantum space one observes the effect of "smearing out" the singularity.
At the Institute of Optics, University of Rochester (UR), we have adapted to the main challenge (the lack of space in the curriculum) by developing a series of modular 3-hour experiments and 20-min-demonstrations based on technical elective, 4-credit-hour laboratory course "Quantum Optics and Nano-Optics Laboratory" (OPT 253/OPT453/PHY434), that were incorporated into a number of required courses ranging from freshman to senior level. Rochester Monroe Community College (MCC) students also benefited from this facility that was supported by four NSF grants. MCC students carried out two 3-hour labs on photon quantummechanics at the UR. Since 2006, total 566 students passed through the labs with lab reports submission (including 144 MCC students) and more than 250 students through lab demonstrations. In basic class OPT 253, four teaching labs were prepared on generation and characterization of entangled and single (antibunched) photons demonstrating the laws of quantummechanics: (1) entanglement and Bell's inequalities, (2) single-photon interference (Young's double slit experiment and Mach-Zehnder interferometer), (3) confocal microscope imaging of single-emitter (colloidal nanocrystal quantum dots and NV-center nanodiamonds) fluorescence within photonic (liquid crystal photonic bandgap microcavities) or plasmonic (gold bowtie nanoantennas) nanostructures, (4) Hanbury Brown and Twiss setup. Fluorescence antibunching from nanoemitters. Students also carried out measurements of nanodiamond topography using atomic force microscopy and prepared photonic bandgap materials from cholesteric liquid crystals. Manuals, student reports, presentations, lecture materials and quizzes, as well as some NSF grants' reports are placed on a website http://www.optics.rochester.edu/workgroups/lukishova/QuantumOpticsLab/ . In 2011 UR hosted 6 professors from different US universities in three-days training of these experiments participating in the Immersion Program of the Advanced
In this paper we study the quantum transport on networks with a temporal evolution governed by the fractional Schrödinger equation. We generalize the dynamics based on continuous-time quantum walks, with transitions to nearest neighbors on the network, to the fractional case that allows long-range displacements. By using the fractional Laplacian matrix of a network, we establish a formalism that combines a long-range dynamics with the quantum superposition of states; this general approach applies to any type of connected undirected networks, including regular, random, and complex networks, and can be implemented from the spectral properties of the Laplacian matrix. We study the fractional dynamics and its capacity to explore the network by means of the transition probability, the average probability of return, and global quantities that characterize the efficiency of this quantum process. As a particular case, we explore analytically these quantities for circulant networks such as rings, interacting cycles, and complete graphs.
In this paper we study the quantum transport on networks with a temporal evolution governed by the fractional Schrödinger equation. We generalize the dynamics based on continuous-time quantum walks, with transitions to nearest neighbors on the network, to the fractional case that allows long-range displacements. By using the fractional Laplacian matrix of a network, we establish a formalism that combines a long-range dynamics with the quantum superposition of states; this general approach applies to any type of connected undirected networks, including regular, random, and complex networks, and can be implemented from the spectral properties of the Laplacian matrix. We study the fractional dynamics and its capacity to explore the network by means of the transition probability, the average probability of return, and global quantities that characterize the efficiency of this quantum process. As a particular case, we explore analytically these quantities for circulant networks such as rings, interacting cycles, and complete graphs.
While ultimately they are described by quantummechanics, macroscopic mechanical systems are nevertheless observed to follow the trajectories predicted by classical mechanics. Hence, in the regime defining macroscopic physics, the trajectories of the correct classical motion must emerge from quantummechanics, a process referred to as the quantum to classical transition. Extending previous work [Bhattacharya, Habib, and Jacobs, Phys. Rev. Lett. 85, 4852 (2000)], here we elucidate this transition in some detail, showing that once the measurement processes that affect all macroscopic systems are taken into account, quantummechanics indeed predicts the emergence of classical motion. We derive inequalities thatmore » describe the parameter regime in which classical motion is obtained, and provide numerical examples. We also demonstrate two further important properties of the classical limit: first, that multiple observers all agree on the motion of an object, and second, that classical statistical inference may be used to correctly track the classical motion.« less
The explicit polarization (X-Pol) theory is a fragment-based quantum chemical method that explicitly models the internal electronic polarization and intermolecular interactions of a chemical system. X-Pol theory provides a framework to construct a quantummechanical force field, which we have extended to liquid hydrogen fluoride (HF) in this work. The parameterization, called XPHF, is built upon the same formalism introduced for the XP3P model of liquid water, which is based on the polarized molecular orbital (PMO) semiempirical quantum chemistry method and the dipole-preserving polarization consistent point charge model. We introduce a fluorine parameter set for PMO, and find good agreement for various gas-phase results of small HF clusters compared to experiments and ab initio calculations at the M06-2X/MG3S level of theory. In addition, the XPHF model shows reasonable agreement with experiments for a variety of structural and thermodynamic properties in the liquid state, including radial distribution functions, interaction energies, diffusion coefficients, and densities at various state points.
Quantum field theory reconciles quantummechanics and special relativity, and plays a central role in many areas of physics. We developed a quantum algorithm to compute relativistic scattering probabilities in a massive quantum field theory with quartic self-interactions (φ(4) theory) in spacetime of four and fewer dimensions. Its run time is polynomial in the number of particles, their energy, and the desired precision, and applies at both weak and strong coupling. In the strong-coupling and high-precision regimes, our quantum algorithm achieves exponential speedup over the fastest known classical algorithm.
Bishop, Z. K.; Foster, A. P.; Royall, B.; Bentham, C.; Clarke, E.; Skolnick, M. S.; Wilson, L. R.
2018-05-01
We demonstrate electro-mechanical control of an on-chip GaAs optical beam splitter containing a quantum dot single-photon source. The beam splitter consists of two nanobeam waveguides, which form a directional coupler (DC). The splitting ratio of the DC is controlled by varying the out-of-plane separation of the two waveguides using electro-mechanical actuation. We reversibly tune the beam splitter between an initial state, with emission into both output arms, and a final state with photons emitted into a single output arm. The device represents a compact and scalable tuning approach for use in III-V semiconductor integrated quantum optical circuits.
Jitonnom, Jitrayut; Mujika, Jon I; van der Kamp, Marc W; Mulholland, Adrian J
2017-12-05
Creatininase catalyzes the conversion of creatinine (a biosensor for kidney function) to creatine via a two-step mechanism: water addition followed by ring opening. Water addition is common to other known cyclic amidohydrolases, but the precise mechanism for ring opening is still under debate. The proton donor in this step is either His178 or a water molecule bound to one of the metal ions, and the roles of His178 and Glu122 are unclear. Here, the two possible reaction pathways have been fully examined by means of combined quantummechanics/molecular mechanics simulations at the SCC-DFTB/CHARMM22 level of theory. The results indicate that His178 is the main catalytic residue for the whole reaction and explain its role as proton shuttle during the ring-opening step. In the first step, His178 provides electrostatic stabilization to the gem-diolate tetrahedral intermediate. In the second step, His178 abstracts the hydroxyl proton of the intermediate and delivers it to the cyclic amide nitrogen, leading to ring opening. The latter is the rate-limiting step with a free energy barrier of 18.5 kcal/mol, in agreement with the experiment. We find that Glu122 must be protonated during the enzyme reaction, so that it can form a stable hydrogen bond with its neighboring water molecule. Simulations of the E122Q mutant showed that this replacement disrupts the H-bond network formed by three conserved residues (Glu34, Ser78, and Glu122) and water, increasing the energy barrier. Our computational studies provide a comprehensive explanation for previous structural and kinetic observations, including why the H178A mutation causes a complete loss of activity but the E122Q mutation does not.
Michelini, M.; Ragazzon, R.; Santi, L.; Stefanel, A.
2004-09-01
Within some research projects a proposal for the teaching of quantummechanics in secondary school has been carried out, and some didactic material has been prepared in order to illustrate it, offering resources for its class experimentation (www.fisica.uniud.it/URDF/). In order to study in depth the critical points, which cause learning difficulties for the students in this field, a pilot activity was carried out for a restricted group of students with which the crucial points were discussed. Some interesting elements emerged, such as for example the fact that the major problems in understanding the concept of quantum state are linked to the meaning of incompatible observables.
The SU(2) Yang-Mills matrix model coupled to fundamental fermions is studied in the adiabatic limit, and quantum critical behavior is seen at special corners of the gauge field configuration space. The quantum scalar potential for the gauge field induced by the fermions diverges at the corners, and is intimately related to points of enhanced degeneracy of the fermionic Hamiltonian. This in turn leads to superselection sectors in the Hilbert space of the gauge field, the ground states in different sectors being orthogonal to each other. The SU(2) Yang-Mills matrix model coupled to two Weyl fermions has three quantum phases. When coupled to a massless Dirac fermion, the number of quantum phases is four. One of these phases is the color-spin locked phase. This paper is an extended version of the lectures given by the second author (SV) at the International Workshop on Quantum Physics: Foundations and Applications, Bangalore, in February 2016, and is based on [1].
We discuss a general setup which allows the study of the perturbation theory of an arbitrary, locally harmonic 1D quantummechanical potential as well as its multi-variable (many-body) generalization. The latter may form a prototype for regularized quantum field theory. We first generalize the method of Bender-Wu,and derive exact recursion relations which allow the determination of the perturbative wave-function and energy corrections to an arbitrary order, at least in principle. For 1D systems, we implement these equations in an easy to use MATHEMATICA® package we call BenderWu. Our package enables quick home-computer computation of high orders of perturbation theory (about 100 orders in 10-30 s, and 250 orders in 1-2 h) and enables practical study of a large class of problems in QuantumMechanics. We have two hopes concerning the BenderWu package. One is that due to resurgence, large amount of non-perturbative information, such as non-perturbative energies and wave-functions (e.g. WKB wave functions), can in principle be extracted from the perturbative data. We also hope that the package may be used as a teaching tool, providing an effective bridge between perturbation theory and non-perturbative physics in textbooks. Finally, we show that for the multi-variable case, the recursion relation acquires a geometric character, and has a structure which allows parallelization to computer clusters.
In variational calculations of quantummechanics, constraints are sometimes imposed explicitly on the wave function. These constraints, which are deduced by physical arguments, are often not uniquely defined. In this work, the advantage of parametrizing constraints and letting the variational principle determine the best possible constraint for the problem is pointed out. Examples are carried out to show the surprising effectiveness of the variational method if constraints are parameterized. It is also shown that misleading results may be obtained if a constraint is not parameterized.
Young’s modulus provides a measure of the resistance to deformation of an elastic material. In this study, modulus estimations for models of cellulose Iß relied on calculations performed with molecular mechanics (MM) and quantummechanics (QM) programs. MM computations used the second generation emp...
The SN2 mechanism for the reaction of CH3Cl + OH- in aqueous solution was investigated using combined quantummechanical and molecular mechanics methodology. We analyzed structures of reactant, transition and product states along the reaction pathway. The free energy profile was calculated using the multi-layered representation with the DFT and CCSD(T) level of theory for the quantum-mechanical description of the reactive region. Our results show that the aqueous environment has a significant impact on the reaction process. We find that solvation energy contribution raises the reaction barrier by ~18.9 kcal/mol and the reaction free energy by ~24.5 kcal/mol. The presencemore » of the solvent also induces perturbations in the electronic structure of the solute leading to an increase of 3.5 kcal/mol for the reaction barrier and a decrease of 5.6 kcal/mol for the reaction free energy respectively. Combining the results of two previous calculation results on CHCl3 + OH- and CH2Cl2 + OH- reactions in water, we demonstrate that increase in the chlorination of the methyl group (from CH3Cl to CHCl3) is accompanied by the decrease in the free energy reaction barrier, with the CH3Cl + OH- having the largest barrier among the three reactions.« less
Many quantummechanical models are discussed as part of the undergraduate physical chemistry course to help students understand the connection between eigenvalue expressions and spectroscopy. Typical examples covered include the particle in a box, the harmonic oscillator, the rigid rotor, and the hydrogen atom. This article demonstrates that…
In this paper we argue that physical theories, including quantummechanics, refer to some kind of `objects', even if only implicitly. We raise questions about the logico-mathematical apparatuses commonly employed in such theories, bringing to light some metaphysical presuppositions underlying such apparatuses. We point out to some incongruities in the discourse holding that quantum objects would be entities of some `new kind' while still adhering to the logico-mathematical framework we use to deal with classical objects. The use of such apparatus would hinder us from being in complete agreement with the ontological novelties the theories of quanta seem to advance. Thus, we join those who try to investigate a `logic of quantummechanics', but from a different point of view: looking for a formal foundation for a supposed new ontology. As a consequence of this move, we can revisit Einstein's ideas on physical reality and propose that, by considering a new kind of object traditionally termed `non-individuals', it is possible to sustain that they still obey some of Einstein's conditions for `physical realities', so that it will be possible to talk of a `principle of separability' in a sense which is not in complete disagreement with quantummechanics. So, Einstein's departure from quantummechanics might be softened at least concerning a form of his realism, which sees separated physical objects as distinct `physical realities'.
Quantum sealed-bid auction (QSA) has been widely studied in quantum cryptography. For a successful auction, post-confirmation is regarded as an important mechanism to make every bidder verify the identity of the winner after the auctioneer has announced the result. However, since the auctioneer may be dishonest and collude with malicious bidders in practice, some potential loopholes could exist. In this paper, we point out two types of collusion attacks for a particular post-confirmation technique with EPR pairs. And it is not difficult to see that there exists no unconditionally secure post-confirmation mechanism in the existing QSA model, if the dishonest participants have the ability to control multiparticle entanglement. In the view of this, we note that some secure implementation could exist if the participants are supposed to be semi-quantum, i.e., they can only control single photons. Finally, two potential methods to design post-confirmation mechanism are presented in this restricted scenario.
In a recent paper Grot, Rovelli, and Tate (GRT) [Phys. Rev. A 54, 4676 (1996)] derived an expression for the probability distribution π(TX) of intrinsic arrival times T(X) at position x=X for a quantum particle with initial wave function ψ(x,t=0) freely evolving in one dimension. This was done by quantizing the classical expression for the time of arrival of a free particle at X, assuming a particular choice of operator ordering, and then regulating the resulting time of arrival operator. For the special case of a minimum-uncertainty-product wave packet at t=0 with average wave number and variance Δk they showed that their analytical expression for π(TX) agreed with the probability current density J(x=X,t=T) only to terms of order Δk/. They dismissed the probability current density as a viable candidate for the exact arrival time distribution on the grounds that it can sometimes be negative. This fact is not a problem within Bohmian mechanics where the arrival time distribution for a particle, either free or in the presence of a potential, is rigorously given by \\|J(X,T)\\| (suitably normalized) [W. R. McKinnon and C. R. Leavens, Phys. Rev. A 51, 2748 (1995); C. R. Leavens, Phys. Lett. A 178, 27 (1993); M. Daumer et al., in On Three Levels: The Mathematical Physics of Micro-, Meso-, and Macro-Approaches to Physics, edited by M. Fannes et al. (Plenum, New York, 1994); M. Daumer, in Bohmian Mechanics and Quantum Theory: An Appraisal, edited by J. T. Cushing et al. (Kluwer Academic, Dordrecht, 1996)]. The two theories are compared in this paper and a case presented for which the results could not differ more: According to GRT's theory, every particle in the ensemble reaches a point x=X, where ψ(x,t) and J(x,t) are both zero for all t, while no particle ever reaches X according to the theory based on Bohmian mechanics. Some possible implications are discussed.
It is shown how all the major conceptual difficulties of standard (textbook) quantummechanics, including the two measurement problems and the (supposed) nonlocality that conflicts with special relativity, are resolved in the consistent or decoherent histories interpretation of quantummechanics by using a modified form of quantum logic to discuss quantum properties (subspaces of the quantum Hilbert space), and treating quantum time development as a stochastic process. The histories approach in turn gives rise to some conceptual difficulties, in particular the correct choice of a framework (probabilistic sample space) or family of histories, and these are discussed. The central issue is that the principle of unicity, the idea that there is a unique single true description of the world, is incompatible with our current understanding of quantummechanics.
The computer game of quantum minesweeper is introduced as a quantum extension of the well-known classical minesweeper. Its main objective is to teach the unique concepts of quantummechanics in a fun way. Quantum minesweeper demonstrates the effects of superposition, entanglement and their non-local characteristics. While in the classical minesweeper the goal of the game is to discover all the mines laid out on a board without triggering them, in the quantum version there are several classical boards in superposition. The goal is to know the exact quantum state, i.e. the precise layout of all the mines in all the superposed classical boards. The player can perform three types of measurement: a classical measurement that probabilistically collapses the superposition; a quantum interaction-free measurement that can detect a mine without triggering it; and an entanglement measurement that provides non-local information. The application of the concepts taught by quantum minesweeper to one-way quantum computing are also presented.
Quantum macroscopic motions are investigated in the scheme consisting of N-number of harmonic oscillators in terms of ultra-power representations of nonstandard analysis. Decoherence is derived from the large internal degrees of freedom of macroscopic matters.
Understanding the underlying mechanism of the nanostructure-mediated high diffusivity of H in Pd is of recent scientific interest and also crucial for industrial applications. Here, we present a decisive scenario explaining the emergence of the fast lattice-diffusion mode of interstitial H in face-centered cubic Pd, based on the quantummechanical natures of both electrons and nuclei under finite strains. Ab initio path-integral molecular dynamics was applied to predict the temperature- and strain-dependent free energy profiles for H migration in Pd over a temperature range of 150-600 K and under hydrostatic tensile strains of 0.0%-2.4%; such strain conditions are likely to occur in real systems, especially around the elastic fields induced by nanostructured defects. The simulated results revealed that, for preferential H location at octahedral sites, as in unstrained Pd, the activation barrier for H migration (Q ) was drastically increased with decreasing temperature owing to nuclear quantum effects. In contrast, as tetrahedral sites increased in stability with lattice expansion, nuclear quantum effects became less prominent and ceased impeding H migration. This implies that the nature of the diffusion mechanism gradually changes from quantum- to classical-like as the strain is increased. For H atoms in Pd at the hydrostatic strain of ˜2.4 % , we determined that the mechanism promoted fast lattice diffusion (Q =0.11 eV) of approximately 20 times the rate of conventional H diffusion (Q =0.23 eV) in unstrained Pd at a room temperature of 300 K.
The emergence of quantum chemistry in the early twentieth century was an international as well as an interdisciplinary affair, involving dialogue between physicists and chemists in Germany, the United States, and Britain. Historians of science have recently documented both the causes and effects of this internationalism and interdisciplinarity. Chemists and physicists involved in the development of quantum chemistry in its first few decades tended to argue for opposing views on acceptable standards of explanation in their field, although the debate did not divide along disciplinary lines. The purpose of this paper is to investigate these different positions, through the methodological reflections of John Clarke Slater, Linus Pauling, and Charles Coulson. Slater tended to argue for quantum-mechanical rigor and the application of fundamental principles as the values guiding models of molecular bonding. Although they were on different sides of the debate between the valence-bond and molecular-orbital approaches, Pauling and Coulson both emphasized the recovery of traditional chemical explanations and systematic explanatory power within chemistry.
Gáliková, Veronika; Kováčik, Samuel; Prešnajder, Peter
2013-12-15
The main point of this paper is to examine a “hidden” dynamical symmetry connected with the conservation of Laplace-Runge-Lenz vector (LRL) in the hydrogen atom problem solved by means of non-commutative quantummechanics (NCQM). The basic features of NCQM will be introduced to the reader, the key one being the fact that the notion of a point, or a zero distance in the considered configuration space, is abandoned and replaced with a “fuzzy” structure in such a way that the rotational invariance is preserved. The main facts about the conservation of LRL vector in both classical and quantum theory willmore » be reviewed. Finally, we will search for an analogy in the NCQM, provide our results and their comparison with the QM predictions. The key notions we are going to deal with are non-commutative space, Coulomb-Kepler problem, and symmetry.« less
Lemonde, Marc-Antoine; Didier, Nicolas; Clerk, Aashish A.
2016-01-01
The quantum nonlinear regime of optomechanics is reached when nonlinear effects of the radiation pressure interaction are observed at the single-photon level. This requires couplings larger than the mechanical frequency and cavity-damping rate, and is difficult to achieve experimentally. Here we show how to exponentially enhance the single-photon optomechanical coupling strength using only additional linear resources. Our method is based on using a large-amplitude, strongly detuned mechanical parametric drive to amplify mechanical zero-point fluctuations and hence enhance the radiation pressure interaction. It has the further benefit of allowing time-dependent control, enabling pulsed schemes. For a two-cavity optomechanical set-up, we show that our scheme generates photon blockade for experimentally accessible parameters, and even makes the production of photonic states with negative Wigner functions possible. We discuss how our method is an example of a more general strategy for enhancing boson-mediated two-particle interactions and nonlinearities. PMID:27108814
Quantummechanics (QMs) is a foundational subject in many science and engineering fields. It is difficult to teach, however, as it requires a fundamental revision of the assumptions and laws of classical physics and probability. Furthermore, introductory QM courses and texts predominantly focus on the mathematical formulations of the subject and…
Kouri, Donald J; Markovich, Thomas; Maxwell, Nicholas; Bodmann, Bernhard G
2009-07-02
We discuss a periodic variant of the Heisenberg-Weyl algebra, associated with the group of translations and modulations on the circle. Our study of uncertainty minimizers leads to a periodic version of canonical coherent states. Unlike the canonical, Cartesian case, there are states for which the uncertainty product associated with the generators of the algebra vanishes. Next, we explore the supersymmetric (SUSY) quantummechanical setting for the uncertainty-minimizing states and interpret them as leading to a family of "hindered rotors". Finally, we present a standard quantummechanical treatment of one of these hindered rotor systems, including numerically generated eigenstates and energies.
Szydłowski, Marek; Stachowski, Aleksander; Urbanowski, Krzysztof
2017-08-01
We consider the cosmology with the running dark energy. The parametrization of dark energy is derived from the quantum process of transition from the false vacuum state to the true vacuum state. This model is the generalized interacting CDM model. We consider the energy density of dark energy parametrization, which is given by the Breit-Wigner energy distribution function. The idea of the process of the quantummechanical decay of unstable states was formulated by Krauss and Dent. We used this idea in our considerations. In this model is an energy transfer in the dark sector. In this evolutional scenario the universe starts from the false vacuum state and goes to the true vacuum state of the present day universe. The intermediate regime during the passage from false to true vacuum states takes place. In this way the cosmological constant problem can be tried to solve. We estimate the cosmological parameters for this model. This model is in a good agreement with the astronomical data and is practically indistinguishable from CDM model.
Pergamon Press. Bell , J. S . 1966 On the problem of hidden variables in quantummechanics. Rev. of Modern Phys., 38, 447. Berndl, K., Daumer, M...fluid dynamics based on two quantummechanical perspectives; Schrödinger’s wave mechanics and quantum fluid dynamics based on Hamilton-Jacoby...References 8 2). Direct Problems a). Quantum fluid dynamics formalism based on Hamilton-Jacoby equation are adapted for the numerical
Dissipation in QuantumMechanics took some time to become a robust field of investigation after the birth of the field. The main issue hindering developments in the field is that the Quantization process was always tightly connected to the Hamiltonian formulation of Classical Mechanics. In this paper we present a quantization process that does not depend upon the Hamiltonian formulation of Classical Mechanics (although still departs from Classical Mechanics) and thus overcome the problem of finding, from first principles, a completely general Schrödinger equation encompassing dissipation. This generalized process of quantization is shown to be nothing but an extension ofmore » a more restricted version that is shown to produce the Schrödinger equation for Hamiltonian systems from first principles (even for Hamiltonian velocity dependent potential). - Highlights: • A Quantization process independent of the Hamiltonian formulation of quantumMechanics is proposed. • This quantization method is applied to dissipative or absorptive systems. • A Dissipative Schrödinger equation is derived from first principles.« less
Distilling the essence of quantum phenomena, and how they are being harnessed to develop powerful quantum technologies, into a series of bite-sized, elementary-school-level pieces is what the scientific outreach team at the University of Waterloo's Institute for Quantum Computing was tasked with. QUANTUM: The Exhibition uses a series of informational panels, multimedia and interactive displays to introduce visitors to quantum phenomena and how they will revolutionize computing, information security and sensing. We'll discuss some of the approaches we took to convey the essence and impact of quantummechanics and technologies to a lay audience while ensuring scientific accuracy.
The recently developed Irreversible QuantumMechanics formalism describes physical reality both at the statistical and the particle levels and voices have been heard suggesting that it be used in fundamental physics. Two examples are sketched in which similar steps were taken and proved to be terrible errors: Aristotle's rejection of the vacuum because "nature does not tolerate it", replacing it by a law of force linear in velocity and Chew's rejection of Quantum Field Theory because "it is not unitary off-mass-shell". In Particle Physics, I suggest using the new representation as an "effective" picture without abandoning the canonical background.
In this paper, we demonstrate the existence of a set of novel discrete symmetry transformations in the case of an interacting 𝒩 = 2 supersymmetric quantummechanical model of a system of an electron moving on a sphere in the background of a magnetic monopole and establish its interpretation in the language of differential geometry. These discrete symmetries are, over and above, the usual three continuous symmetries of the theory which together provide the physical realizations of the de Rham cohomological operators of differential geometry. We derive the nilpotent 𝒩 = 2 SUSY transformations by exploiting our idea of supervariable approach and provide geometrical meaning to these transformations in the language of Grassmannian translational generators on a (1, 2)-dimensional supermanifold on which our 𝒩 = 2 SUSY quantummechanical model is generalized. We express the conserved supercharges and the invariance of the Lagrangian in terms of the supervariables (obtained after the imposition of the SUSY invariant restrictions) and provide the geometrical meaning to (i) the nilpotency property of the 𝒩 = 2 supercharges, and (ii) the SUSY invariance of the Lagrangian of our 𝒩 = 2 SUSY theory.
Quantummechanics is one of the most fundamental yet difficult subjects in physics. Nonrelativistic quantum theory is presented here in a clear and systematic fashion, integrating Born's probabilistic interpretation with Schrödinger dynamics. Basic quantum principles are illustrated with simple examples requiring no mathematics beyond linear algebra and elementary probability theory. The quantum measurement process is consistently analyzed using fundamental quantum principles without referring to measurement. These same principles are used to resolve several of the paradoxes that have long perplexed physicists, including the double slit and Schrödinger's cat. The consistent histories formalism used here was first introduced by the author, and extended by M. Gell-Mann, J. Hartle and R. Omnès. Essential for researchers yet accessible to advanced undergraduate students in physics, chemistry, mathematics, and computer science, this book is supplementary to standard textbooks. It will also be of interest to physicists and philosophers working on the foundations of quantummechanics. Comprehensive account Written by one of the main figures in the field Paperback edition of successful work on philosophy of quantummechanics
Direct molecular dynamics (MD) simulation with ab initio quantummechanical and molecular mechanical (QM/MM) methods is very powerful for studying the mechanism of chemical reactions in a complex environment but also very time-consuming. The computational cost of QM/MM calculations during MD simulations can be reduced significantly using semiempirical QM/MM methods with lower accuracy. To achieve higher accuracy at the ab initio QM/MM level, a correction on the existing semiempirical QM/MM model is an attractive idea. Recently, we reported a neural network (NN) method as QM/MM-NN to predict the potential energy difference between semiempirical and ab initio QM/MM approaches. The high-level results can be obtained using neural network based on semiempirical QM/MM MD simulations, but the lack of direct MD samplings at the ab initio QM/MM level is still a deficiency that limits the applications of QM/MM-NN. In the present paper, we developed a dynamic scheme of QM/MM-NN for direct MD simulations on the NN-predicted potential energy surface to approximate ab initio QM/MM MD. Since some configurations excluded from the database for NN training were encountered during simulations, which may cause some difficulties on MD samplings, an adaptive procedure inspired by the selection scheme reported by Behler [ Behler Int. J. Quantum Chem. 2015 , 115 , 1032 ; Behler Angew. Chem., Int. Ed. 2017 , 56 , 12828 ] was employed with some adaptions to update NN and carry out MD iteratively. We further applied the adaptive QM/MM-NN MD method to the free energy calculation and transition path optimization on chemical reactions in water. The results at the ab initio QM/MM level can be well reproduced using this method after 2-4 iteration cycles. The saving in computational cost is about 2 orders of magnitude. It demonstrates that the QM/MM-NN with direct MD simulations has great potentials not only for the calculation of thermodynamic properties but also for the characterization of
Molecular dynamics simulation with multiscale quantummechanics/molecular mechanics (QM/MM) methods is a very powerful tool for understanding the mechanism of chemical and biological processes in solution or enzymes. However, its computational cost can be too high for many biochemical systems because of the large number of ab initio QM calculations. Semiempirical QM/MM simulations have much higher efficiency. Its accuracy can be improved with a correction to reach the ab initio QM/MM level. The computational cost on the ab initio calculation for the correction determines the efficiency. In this paper we developed a neural network method for QM/MM calculation as an extension of the neural-network representation reported by Behler and Parrinello. With this approach, the potential energy of any configuration along the reaction path for a given QM/MM system can be predicted at the ab initio QM/MM level based on the semiempirical QM/MM simulations. We further applied this method to three reactions in water to calculate the free energy changes. The free-energy profile obtained from the semiempirical QM/MM simulation is corrected to the ab initio QM/MM level with the potential energies predicted with the constructed neural network. The results are in excellent accordance with the reference data that are obtained from the ab initio QM/MM molecular dynamics simulation or corrected with direct ab initio QM/MM potential energies. Compared with the correction using direct ab initio QM/MM potential energies, our method shows a speed-up of 1 or 2 orders of magnitude. It demonstrates that the neural network method combined with the semiempirical QM/MM calculation can be an efficient and reliable strategy for chemical reaction simulations.
The relevance of the concept of Fisher information is increasing in both statistical physics and quantum computing. From a statistical mechanical standpoint, the application of Fisher information in the kinetic theory of gases is characterized by its decrease along the solutions of the Boltzmann equation for Maxwellian molecules in the two-dimensional case. From a quantummechanical standpoint, the output state in Grover's quantum search algorithm follows a geodesic path obtained from the Fubini-Study metric on the manifold of Hilbert-space rays. Additionally, Grover's algorithm is specified by constant Fisher information. In this paper, we present an information geometric characterization of the oscillatory or monotonic behavior of statistically parametrized squared probability amplitudes originating from special functional forms of the Fisher information function: constant, exponential decay, and power-law decay. Furthermore, for each case, we compute both the computational speed and the availability loss of the corresponding physical processes by exploiting a convenient Riemannian geometrization of useful thermodynamical concepts. Finally, we briefly comment on the possibility of using the proposed methods of information geometry to help identify a suitable trade-off between speed and thermodynamic efficiency in quantum search algorithms.
The relevance of the concept of Fisher information is increasing in both statistical physics and quantum computing. From a statistical mechanical standpoint, the application of Fisher information in the kinetic theory of gases is characterized by its decrease along the solutions of the Boltzmann equation for Maxwellian molecules in the two-dimensional case. From a quantummechanical standpoint, the output state in Grover's quantum search algorithm follows a geodesic path obtained from the Fubini-Study metric on the manifold of Hilbert-space rays. Additionally, Grover's algorithm is specified by constant Fisher information. In this paper, we present an information geometric characterization of the oscillatory or monotonic behavior of statistically parametrized squared probability amplitudes originating from special functional forms of the Fisher information function: constant, exponential decay, and power-law decay. Furthermore, for each case, we compute both the computational speed and the availability loss of the corresponding physical processes by exploiting a convenient Riemannian geometrization of useful thermodynamical concepts. Finally, we briefly comment on the possibility of using the proposed methods of information geometry to help identify a suitable trade-off between speed and thermodynamic efficiency in quantum search algorithms.
Project/Problem-based learning (PBL) is an active area of research within the physics education research (PER) community, however, work done to date has focused on introductory courses. This talk will explore research on upper division quantummechanics, a junior/senior level course at Creighton University, which was taught using PBL pedagogy with no in-class lectures. Course time was primarily spent on lecture tutorials and projects, which included alpha decay of Uranium, neutrino oscillations, and FTIR spectroscopy of HCl. This talk will explore: 1. student learning in light of the new pedagogy and embedded meta-cognitive self-monitoring exercises, 2. the effect of the PBL curriculum on student attitudes, motivation, and students' epistemologies, and 3. the use of explicit written reflections within a physics course to probe student understanding.
Results obtained in the past for free boson systems at zero and nonzero temperatures are revisited to clarify the physical meaning of current algebra reducible functionals which are associated to systems with density fluctuations, leading to observable effects on phase transitions. To use current algebra as a tool for the formulation of quantum statistical mechanics amounts to the construction of unitary representations of diffeomorphism groups. Two mathematical equivalent procedures exist for this purpose. One searches for quasi-invariant measures on configuration spaces, the other for a cyclic vector in Hilbert space. Here, one argues that the second approach is closer to the physical intuition when modelling complex systems. An example of application of the current algebra methodology to the pairing phenomenon in two-dimensional fermion systems is discussed.
We quantize the one-particle model of the SU(2|1) supersymmetric multiparticle mechanics with the additional semi-dynamical spin degrees of freedom. We find the relevant energy spectrum and the full set of physical states as functions of the mass-dimension deformation parameter m and SU(2) spin q\\in (Z_{>0,}1/2+Z_{≥0}) . It is found that the states at the fixed energy level form irreducible multiplets of the supergroup SU(2|1). Also, the hidden superconformal symmetry OSp(4|2) of the model is revealed in the classical and quantum cases. We calculate the OSp(4|2) Casimir operators and demonstrate that the full set of the physical states belonging to different energy levels at fixed q are unified into an irreducible OSp(4|2) multiplet.
We prove the uniqueness of the ground state for a supersymmetric quantummechanical system of two fermions and two bosons, which is closely related to theN=1 WZ-model. The proof is constructive and gives detailed information on what the ground state looks like
