Quantum Mechanical Wave Function Research Articles

Proton Quantization and Vibrational Relaxation in Nonadiabatic Dynamics of Photoinduced Proton-Coupled Electron Transfer in a Solvated Phenol-Amine Complex.

Nonadiabatic dynamics simulations of photoinduced proton-coupled electron transfer (PCET) in a phenol-amine complex in solution were performed. The electronic potential energy surfaces were generated on-the-fly with a hybrid quantum mechanical/molecular mechanical approach that described the solute with a multiconfigurational method in a bath of explicit solvent molecules. The transferring hydrogen nucleus was represented as a quantum mechanical wave function calculated with grid-based methods, and surface hopping trajectories were propagated on the adiabatic electron-proton vibronic surfaces. Following photoexcitation to the excited S1 electronic state, the overall decay to the ground vibronic state was found to be comprised of relatively fast decay from a lower proton vibrational state of S1 to a highly excited proton vibrational state of the ground S0 electronic state, followed by vibrational relaxation within the S0 state. Proton transfer can occur either on the highly excited proton vibrational states of S0 due to small environmental fluctuations that shift the delocalized vibrational wave functions or on the low-energy proton vibrational states of S1 due to solvent reorganization that alters the asymmetry of the proton potential and reduces the proton transfer barrier. The isotope effect arising from replacing the transferring hydrogen with deuterium is predicted to be negligible because hydrogen and deuterium behave similarly in both types of proton transfer processes. Although an isotope effect could be observed for other systems, in general the absence of an isotope effect does not imply the absence of proton transfer in photoinduced PCET systems. This computational approach is applicable to a wide range of other photoinduced PCET processes.

The Strange (Hi)story of Particles and Waves

AbstractThis is an attempt of a non-technical but conceptually consistent presentation of quantum theory in a historical context. While the first part is written for a general readership, Section 5 may appear a bit provocative to some quantum physicists. I argue that the single-particle wave functions of quantum mechanics have to be correctly interpreted asfield modesthat are “occupied once” (i.e. first excited states of the corresponding quantum oscillators in the case of boson fields). Multiple excitations lead to apparent many-particle wave functions, while the quantum states proper are defined by wave function(al)s on the “configuration” space of fundamental fields, or on another, as yet elusive, fundamental local basis.

Part II of New Basic Theory of Gravity

This paper follows the earlier paper Part I: Veringa, H. J. (September 2016), New Basic Theory of Gravity, Journal of Modern Physics 7 (1818-1828) in which a new model to describe the gravitational interaction between particles and its consequences on the attractive force between two masses is proposed. The basis for the analysis is a merger of Quantum theory and Relativity. Nowhere in the analysis, there is any need to deviate from well proven and successful concepts of both theories and rules of calculation, and no exotic new particles will have to be introduced. By doing so, it is demonstrated that, next to its local interactions of a multi-particle system, the Schrodinger equation leads to pairs of two and only two members. This solution is used as the invariant term in the quantized Dirac equation which gives gravitational interactions between members of the pairs. With this particular solution for the quantum-mechanical wave function, it is found that gravity is a second order effect operating over a long range. The emphasis of this paper is on the more precise justification of some of the basic assumptions made, on the historical context into which it should be placed, how it affects the ordering of our immediate environment and works on a cosmological scale. It is also found that the generator of gravity is contributing mass to particles that have gravitational interaction. This contribution is therefore related to cosmological parameters and will be further elucidated.

Revealing hidden regularities with a general approach to fission

Selected aspects of a general approach to nuclear fission are described with the focus on the possible benefit of meeting the increasing need of nuclear data for the existing and future emerging nuclear applications. The most prominent features of this approach are the evolution of quantum-mechanical wave functions in systems with complex shape, memory effects in the dynamics of stochastic processes, the influence of the Second Law of thermodynamics on the evolution of open systems in terms of statistical mechanics, and the topological properties of a continuous function in multi-dimensional space. It is demonstrated that this approach allows reproducing the measured fission barriers and the observed properties of the fission fragments and prompt neutrons. Our approach is based on sound physical concepts, as demonstrated by the fact that practically all the parameters have a physical meaning, and reveals a high degree of regularity in the fission observables. Therefore, we expect a good predictive power within the region extending from Po isotopes to Sg isotopes where the model parameters have been adjusted. Our approach can be extended to other regions provided that there is enough empirical information available that allows determining appropriate values of the model parameters. Possibilities for combining this general approach with microscopic models are suggested. These are supposed to enhance the predictive power of the general approach and to help improving or adjusting the microscopic models. This could be a way to overcome the present difficulties for producing evaluations with the required accuracy.

Efficient computation of spontaneous emission dynamics in arbitrary photonic structures

Defining a quantum mechanical wavefunction for photons is one of the remaining open problems in quantum physics. Thus quantum states of light are usually treated within the realm of second quantization. Consequently, spontaneous emission (SE) in arbitrary photonic media is often described by Fock space Hamiltonians. Here, we present a real space formulation of the SE process that can capture the physics of the problem accurately under different coupling conditions. Starting from first principles, we map the unitary evolution of a dressed two-level quantum emitter onto the problem of electromagnetic radiation from a self-interacting complex harmonic oscillator. Our formalism naturally leads to an efficient computational scheme of SE dynamics using finite difference time domain method without the need for calculating the photonic eigenmodes of the surrounding environment. In contrast to earlier investigations, our computational framework provides a unified numerical treatment for both weak and strong coupling regimes alike. We illustrate the versatility of our scheme by considering several different examples.

Evolution of Density of States and a Spin-Resolved Checkerboard-Type Pattern Associated with the Majorana Bound State.

In terms of the Bogoliubov-de Gennes approach, we investigate the Majorana bound state (MBS) in a vortex of proximity-induced superconductivity on the surface of a topological insulator. Mapping out the local density of states (LDOS) of quasiparticle excitations as a function of energy and distance from the vortex center, it is found that the spectral distribution evolves from a V shape to a Y shape with the emergence of a MBS upon variation of the chemical potential, consistent with the STM/STS measurement in a very recent experiment [Xu et al., Phys. Rev. Lett. 114, 017001 (2015)] on a Bi(2)Te(3) thin layer on the top of NbSe(2). Moreover, we demonstrate that there is a checkerboard-type pattern in the relative LDOS between the spin-up and -down channels, where the quantum mechanical wave function of the MBS manifests itself clearly as a single quantum state. Therefore, a spin-resolved STM/STS technique is expected to be able to provide phase-sensitive evidence for a MBS in the vortex core of a topological superconductor.

On Some Explanations and Analysis of the Basic Foundations of Quantum Cognition: Comments on a paper by Pothos, Busemeyer and Trueblood

The aim of such paper is to explain in detail the foundations of quantum cognition and to evidence the manner in which our pioneering experiments on quantum interference in humans should be correctly interpreted in the framework of a correct quantum mechanical elaboration. Often, studies on quantum cognition are elaborated from some authors evidencing that presently we have empirical evidence that the application of quantum rules gives better results respect to classical ones. Consequently, such studies are delineated as empirical tentative. It is not true. Quantum cognition is a scientific realization structured about robust quantum foundations and this is the reason because it gives such important results. Consequently, we discuss the evidence to correctly explain the foundations of this emerging discipline. In order to reach this objective we analyze the fundamental role of the abstract entity that is called quantum mechanical wave function. Soon after we describe the manner in which quantum operators must be entered in cognition studies by using the projectors that represent logic statements and thus relate directly our cognitive functions. We also discuss in detail the logical origins of quantum mechanics outlining that it does not represent a physical theory looking at the matter at microscopic level but a God Giano two faces looking simultaneously to material and to mental reality. We also discuss results establishing the nature of our consciousness and the unquestionable result that it obeys to the basic rules of quantum mechanics. We also give a further and pressing indication: in quantum cognition studies the quantum wave function must be intended as reconstructed experimentally a posteriori in our cognitive studies and cannot be confused with the standard examining elaboration that is used in usual textbooks of quantum mechanics. Also the question of the order effect is analyzed in detail using the important notion of reaction time of psychology. In substance, we give a total reformulation of the current quantum cognition studies evidencing that previous elaborations finalized to present the current status of this discipline as empirical tentative to characterize a quantum cognitive modelling result to be only approximate, incorrect and confusing prospects that damage the information about the robust structure of quantum cognition and therefore need to be rejected.

A mechanical wave system to show waveforms similar to quantum mechanical wavefunctions in a potential

Interviews with students suggest that even though they understand the formalism and the formal nature of quantum theory, they still often desire a mental picture of what the equations describe and some tangible experience with the wavefunctions. Here we discuss a mechanical wave system capable of reproducing correctly a mechanical equivalent of a quantum system in a potential, and the resulting waveforms in principle of any form. We have successfully reproduced the finite potential well, the potential barrier and the parabolic potential. We believe that these mechanical waveforms can provide a valuable experience base for introductory students to start from. We aim to show that mechanical systems that are described with the same mathematics as quantum mechanical, indeed behave in the same way. We believe that even if treated purely as a wave phenomenon, the system provides much insight into wave mechanics. This can be especially useful for physics teachers and others who often need to resort to concepts and experience rather than mathematics when explaining physical phenomena.

What is a wavefunction?

Much of the the discussion of the metaphysics of quantum mechanics focusses on the status of wavefunctions. This paper is about how to think about wavefunctions, when we bear in mind that quantum mechanics—that is, the nonrelativistic quantum theory of systems of a fixed, finite number of degrees of freedom—is not a fundamental theory, but arises, in a certain approximation, valid in a limited regime, from a relativistic quantum field theory. We will explicitly show how the wavefunctions of quantum mechanics, and the configuration spaces on which they are defined, are constructed from a relativistic quantum field theory. Two lessons will be drawn from this. The first is that configuration spaces are not fundamental, but rather are derivative of structures defined on ordinary spacetime. The second is that wavefunctions are not as much like classical fields as might first appear, in that, on the most natural way of constructing wavefunctions from quantum field-theoretic quantities, the value assigned to a point in configuration space is not a local fact about that point, but rather, depends on the global state.

Compressive sampling in configuration interaction wavefunctions

The problem is considered of generating approximate quantum-mechanical wavefunctions that have as many as possible coefficients held exactly to zero for a given desired accuracy. Two approaches are adopted. In the first, perturbation theory within the Davidson diagonalisation algorithm is used to mask off small coefficients in the wavefunction against a predefined target energy threshold. Second, sparsity is introduced by penalty-function optimisation, with a norm-based compressive-sampling penalty function that decreases with increasing sparsity. The first approach is found to be robust and reliable, whereas the second does not succeed in keeping the wavefunction sparse.

Dirac oscillator and nonrelativistic Snyder-de Sitter algebra

Three dimensional Dirac oscillator was considered in space with deformed commutation relations known as Snyder-de Sitter algebra. Snyder-de Sitter commutation relations give rise to appearance of minimal uncertainties in position as well as in momentum. To derive energy spectrum and wavefunctions of the Dirac oscillator, supersymmetric quantum mechanics and shape invariance technique were applied.

On quantum and relativistic mechanical analogues in mean-field spin models

Conceptual analogies among statistical mechanics and classical or quantum mechanics have often appeared in the literature. For classical two-body mean-field models, such an analogy is based on the identification between the free energy of Curie–Weiss-type magnetic models and the Hamilton–Jacobi action for a one-dimensional mechanical system. Similarly, the partition function plays the role of the wave function in quantum mechanics and satisfies the heat equation that plays, in this context, the role of the Schrödinger equation. We show that this identification can be remarkably extended to include a wider family of magnetic models that are classified by normal forms of suitable real algebraic dispersion curves . In all these cases, the model turns out to be completely solvable as the free energy as well as the order parameter are obtained as solutions of an integrable nonlinear PDE of Hamilton–Jacobi type. We observe that the mechanical analogue of these models can be viewed as the relativistic analogue of the Curie–Weiss model and this helps to clarify the connection between generalized self-averaging in statistical thermodynamics and the semiclassical dynamics of viscous conservation laws.

Higher-order topological phase: generalizations of the Aharonov-Bohm and Josephson effects

In the magnetic Aharonov-Bohm effect a semiclassical path of a charged particle is gaussian linked with a magnetic flux tube and one observes an interference phase angle proportional to the magnitude of the enclosed flux. We first generalize to the case of knotted paths. Then we argue that quantum mechanical wave functions with semiclassical paths that have higher order linking to multiple magnetic flux tubes have interference angle proportional to the product of the fluxes. Similar results hold for generalizing the Josephson effect.

Transparent conducting oxides: a δ-doped superlattice approach.

Metallic states appearing at interfaces between dissimilar insulating oxides exhibit intriguing phenomena such as superconductivity and magnetism. Despite tremendous progress in understanding their origins, very little is known about how to control the conduction pathways and the distribution of charge carriers. Using optical spectroscopic measurements and density-functional theory (DFT) simulations, we examine the effect of SrTiO3 (STO) spacer layer thickness on the optical transparency and carrier distribution in La δ-doped STO superlattices. We experimentally observe that these metallic superlattices remain highly transparent to visible light; a direct consequence of the appropriately large gap between the O 2p and Ti 3d states. In superlattices with relatively thin STO layers, we predict that three-dimensional conduction would occur due to appreciable overlap of quantum mechanical wavefunctions between neighboring δ-doped layers. These results highlight the potential for using oxide heterostructures in optoelectronic devices by providing a unique route for creating novel transparent conducting oxides.

Rationalising molecular crystal structures using Hirshfeld surfaces

Hirshfeld surface analysis [1] has very quickly become a routine tool for rationalising and visualising intermolecular interactions in crystals. The serendipitous discovery of an intriguing and novel way to identify the space `belonging' to a molecule in a crystal has led to the development of a suite of computational tools that facilitate a deeper understanding of how molecules pack in crystals and why it makes sense that a particular crystal packing occurs [2]. We have previously used the Hirshfeld surface as a vehicle for mapping inherent shape and curvature, surface-mediated distances between closest atoms, as well as quantum mechanical properties such as molecular orbital density, electron density and electrostatic potential. Combining visualisation tools like these with quantum mechanical wavefunctions – and hence properties derived from these wavefunctions – offers a powerful and unique opportunity to investigate intuitive concepts like `electrostatic complementarity' [3]. With this in mind we have been investigating ways to subdivide Hirshfeld surfaces into discrete patches that can be identified with specific pairs of molecules in close contact in crystals, and testing different expressions to quantify our ideas on electrostatic complementarity. Coupled with this appealing visual approach we also compute the electrostatic energy of interaction between the respective molecular wavefunctions. This combination of approaches within an easy to use software package will be powerful enough to not only routinely explore and visualise the patterns of interaction exhibited by molecules in crystals, but also provide meaningful energies of interaction between relevant pairs of molecules. In this way we can readily attach some real significance – energetics – to what are more usually classified as close contacts of various kinds.

Complete determination of molecular orbitals by measurement of phase symmetry and electron density

Several experimental methods allow measuring the spatial probability density of electrons in atoms, molecules and solids, that is, the absolute square of the respective single-particle wave function. But it is an intrinsic problem of the measurement process that the information about the phase is generally lost during the experiment. The symmetry of this phase, however, is a crucial parameter for the knowledge of the full orbital information in real space. Here, we report on a key experiment that demonstrates that the phase symmetry can be derived from a strictly experimental approach from the circular dichroism in the angular distribution of photoelectrons. In combination with the electron density derived from the same experiment, the full quantum mechanical wave function can thus be determined experimentally.

Joint distributions, the uncertainty principle and positive distributions

We examine the construction of joint probabilities for non-commuting observables. We show that there are indications in standard quantum mechanics that imply the existence of conditional expectation values, which in turn implies the existence of a joint distribution. We also argue that the uncertainty principle has no bearing on the existence of joint distributions but only constrains the marginal distributions. In addition, we show that within classical probability theory there are mathematical quantities that are similar to quantum mechanical wave functions. This is shown by generalising a theorem of Khinchin on the necessary and sufficient conditions for a function to be a characteristic function.

Multi-time Schrödinger equations cannot contain interaction potentials

Multi-time wave functions are wave functions that have a time variable for every particle, such as \documentclass[12pt]{minimal}\begin{document}$\phi (t_1,{\bm x}_1,\ldots ,t_N,{\bm x}_N)$\end{document}ϕ(t1,x1,...,tN,xN). They arise as a relativistic analog of the wave functions of quantum mechanics but can be applied also in quantum field theory. The evolution of a wave function with N time variables is governed by N Schrödinger equations, one for each time variable. These Schrödinger equations can be inconsistent with each other, i.e., they can fail to possess a joint solution for every initial condition; in fact, the N Hamiltonians need to satisfy a certain commutator condition in order to be consistent. While this condition is automatically satisfied for non-interacting particles, it is a challenge to set up consistent multi-time equations with interaction. We prove for a wide class of multi-time Schrödinger equations that the presence of interaction potentials (given by multiplication operators) leads to inconsistency. We conclude that interaction has to be implemented instead by creation and annihilation of particles, which, in fact, can be done consistently [S. Petrat and R. Tumulka, “Multi-time wave functions for quantum field theory,” Ann. Physics (to be published)]. We also prove the following result: When a cut-off length δ > 0 is introduced (in the sense that the multi-time wave function is defined only on a certain set of spacelike configurations, thereby breaking Lorentz invariance), then the multi-time Schrödinger equations with interaction potentials of range δ are consistent; however, in the desired limit δ → 0 of removing the cut-off, the resulting multi-time equations are interaction-free, which supports the conclusion expressed in the title.

Quantum information descriptors and communications in molecules

Several concepts of information theory (IT) are extended to cover the complex probability amplitudes (wave functions) of molecular quantum mechanics. The classical and non-classical aspects of the electronic structure are revealed by the electronic probability and phase distributions, respectively. The information terms due to the probability and current distributions are accounted for in the complementary Shannon and Fisher measures of the resultant information content of quantum states. Similar generalization of the information-distance descriptors is also established. The superposition principle (SP) of quantum mechanics, which introduces the conditional probabilities between quantum states, is used to generate a network of quantum communications in molecules, and to identify the non-additive contributions to physical and information quantities. The phase-relations in two-orbital model are explored. The orbital communication theory of the chemical bond introduces the entropic bond multiplicities and their partition into IT covalent/ionic components. The conditional probabilities between atomic orbitals, propagated via the network of the occupied molecular orbitals, which define the bond system and orbital communications in molecules, are generated from the bond-projected SP. In the one-determinantal representation of the molecular ground state the communication amplitudes are then related to elements of the charge and bond-order matrix. Molecular equilibria are reexamined and parallelism between the vertical (density-constrained) energy or entropy/information principles of IT and the corresponding thermodynamic criteria is emphasized.

Ground-state ferromagnetic transition in strongly repulsive one-dimensional Fermi gases

We prove that as a one-dimensional Fermi gas is brought across the resonance adiabatically from large repulsion to large attraction, the singlet ground state will give way to the maximum spin state, which is the lowest energy state among the states accessible to the system in this process. In the presence of tiny symmetry-breaking fields that destroy spin conservation, the singlet ground state can evolve to the ferromagnetic state or a spin segregated state. We have demonstrated these effects by exact calculations on fermion cluster relevant to current experiments, and have worked out the quantum-mechanical wave function that exhibits phase separation.