Related papers: Bohmian pathways into chemistry: A brief overview
The proposal that the interaction between a macroscopic body and its environment plays a crucial role in producing the correct classical limit in the Bohm interpretation of quantum mechanics is investigated, in the context of a model of…
An extension of the classical action principle obtained in the framework of the gauge transformations, is used to describe the motion of a particle. This extension assigns many, but not all, paths to a particle. Properties of the particle…
Quantum computer provides new opportunities for quantum chemistry. In this article, we present a versatile, extensible, and efficient software package, named Q$^2$Chemistry, for developing quantum algorithms and quantum inspired classical…
The reality of Bohm's intellectual journey is very different from what is often claimed by the proponents of "Bohmian Mechanics" and others as we will explain in this paper. He did not believe a mechanical explanation of quantum phenomena…
Simulating the molecular dynamics (MD) using classical or semi-classical trajectories provides important details for the understanding of many chemical reactions, protein folding, drug design, and solvation effects. MD simulations using…
The rapid and successful strides in quantum chemistry in the past decades can be largely credited to a conspicuous synergy between theoretical and computational advancements. However, the architectural computer archetype that enabled such a…
Claims have been made that, in two-particle interference experiments involving bosons, Bohmian trajectories may entail observable consequences incompatible with standard quantum mechanics. By general arguments and by an examination of…
We analyze the dynamics of a quantum particle in a one-dimensional bistable potential within the framework of Bohm's quantum mechanics. We give arguments that evidence the fallacy of certain claims found in the literature dealing with the…
Periodic classical trajectories are of fundamental importance both in classical and quantum physics. Here we develop path integral techniques to investigate such trajectories in an arbitrary, not necessarily energy conserving hamiltonian…
We describe the problems of quantum chemistry, the intuition behind classical heuristic methods used to solve them, a conjectured form of the classical complexity of quantum chemistry problems, and the subsequent opportunities for quantum…
Bohmian trajectories are considered for a particle that is free (i.e. the potential energy is zero), except for a half-line barrier. On the barrier, both Dirichlet and Neumann boundary conditions are considered. The half-line barrier yields…
The question of the representation of quantum stationary partially polarized waves as random superpositions of different polarization ellipses is addressed. To this end, the Bohmian formulation of quantum mechanics is considered and…
Since its inception, Bohmian mechanics has been surrounded by a halo of controversy. Originally proposed to bypass the limitations imposed by von Neumann's theorem on the impossibility of hidden-variable models in quantum mechanics, it…
The advent of hybrid computing platforms consisting of quantum processing units integrated with conventional high-performance computing brings new opportunities for algorithm design. By strategically offloading select portions of the…
Chemistry and materials science are widely regarded as potential killer application fields for quantum hardware. While the dream of unlocking unprecedented simulation capabilities remains compelling, quantum algorithm development must adapt…
Modern computational chemistry has reached a stage at which massive exploration into chemical reaction space with unprecedented resolution with respect to the number of potentially relevant molecular structures has become possible. Various…
Maintaining the position that the wave function $\psi$ provides a complete description of state, the traditional formalism of quantum mechanics is augmented by introducing continuous trajectories for particles which are sample paths of a…
Thermodynamic aspects of chemical reactions have a long history in the Physical Chemistry literature. In particular, biochemical cycles - the building-blocks of biochemical systems - require a source of energy to function. However, although…
The act of describing how a physical process changes a system is the basis for understanding observed phenomena. For quantum-mechanical processes in particular, the affect of processes on quantum states profoundly advances our knowledge of…
A lot of progress has been made in recent times for simulating accurately the ground state energy of small molecules and their potential energy surface, using quantum-classical hybrid computing architecture. While these single point energy…