Related papers: Pre-Born-Oppenheimer Molecular Structure Theory
We apply the Born--Oppenheimer approximation to a harmonic diatomic molecule with one electron. We compare the exact and approximate results not only for the internal degrees of freedom but also for the motion of the center of mass. We…
The Structural theory of chemistry introduces chemical/molecular structure as a combination of relative arrangement and bonding patterns of atoms in molecule. Nowadays, the structure of atoms in molecules is derived from the topological…
Molecular biology and biochemistry interpret microscopic processes in the living world in terms of molecular structures and their interactions, which are quantum mechanical by their very nature. Whereas the theoretical foundations of these…
Phase-space electronic structure theory offers up a new and powerful approach for tackling problems with coupled nuclear-electronic dynamics in a fashion that goes beyond Born-Oppenheimer (BO) theory. Whereas BO theory stipulates that we…
The energy spectrum, atom-dimer scattering length, and atom-trimer scattering length for systems of three and four ultracold atoms with $\delta$-function interactions in one dimension are presented as a function of the relative mass ratio…
This report presents a new approach for treating the coupling of electrons and nuclei in quantum mechanical calculations for molecules and condensed matter. It includes the standard "Born-Oppenheimer approximation" as a special case but…
In our previous paper [J. Chem.Phys. {\bf 137}, 22A544 (2012)] we argued that the Born-Oppenheimer approximation could not be based on an exact transformation of the molecular Schr\"{o}dinger equation. In this Comment we suggest that the…
New status in quantum mechanics is connected with recent achievements in the inverse problem. With its help instead of about ten exactly solvable models which serve as a basis of the contemporary education there are infinite (!) number,…
Solving the intricate quantum behavior of interacting particles is key to unlocking the mysteries of condensed matter, but capturing their complex correlations across different scales remains a monumental challenge. We introduce a neural…
Solving the electronic Schr\"odinger equation for changing nuclear coordinates provides access to the Born-Oppenheimer potential energy surface. This surface is the key starting point for almost all theoretical studies of chemical processes…
We develop a mixed quantum-classical framework, dubbed the Moving Born-Oppenheimer Approximation (MBOA), to describe the dynamics of slow degrees of freedom (DOFs) coupled to fast ones. As in the Born-Oppenheimer Approximation (BOA), the…
This paper presents the calculation of the electric transition dipole moment in a pre-Born-Oppenheimer framework. Electrons and nuclei are treated equally in terms of the parametrization of the non-relativistic total wave function, which is…
Molecular science is governed by the dynamics of electrons, atomic nuclei, and their interaction with electromagnetic fields. A reliable physicochemical understanding of these processes is crucial for the design and synthesis of chemicals…
In this paper we propose an ab initio method to solve quantum many-body problems of molecular dynamics where both the electronic and the nuclear degrees are represented by ensembles of trajectories and guiding waves in physical space. Both…
Bohmian mechnaics is the most naively obvious embedding imaginable of Schr\"odingers's equation into a completely coherent physical theory. It describes a world in which particles move in a highly non-Newtonian sort of way, one which may at…
Simulations of chemical dynamics are a powerful means for understanding chemistry. However, classical computers struggle to simulate many chemical processes, especially non-adiabatic ones, where the Born-Oppenheimer approximation breaks…
The spectacular successes of quantum physics have made it a commonplace to assert that we live in a quantum world. This idea seems to imply a kind of "quantum fundamentalism" according to which everything in the universe (if not the…
In a series of papers in the last ten years, various aspects of the mathematical foundations of the quantum theory of atoms in molecules have been considered by this author and his coworkers in some details. Although these considerations…
Contemporary scientific perspectivism is re-evaluated and extended to a comprehensive perspectivist methodology and 'mediated' realistic epistemology, especially, with reference to quantum mechanics. In the present study, this is realized…
Quantum computing has the potential to reduce the computational cost required for quantum dynamics simulations. However, existing quantum algorithms for coupled electron-nuclear dynamics simulation either require fault-tolerant devices, or…