Related papers: A grid-based Ehrenfest model to study electron-nuc…
Various properties of the general two-center two-electron integral over the explicitly correlated exponential function are analyzed for the potential use in high precision calculations for diatomic molecules. A compact one dimensional…
The full analytical solution of the Schr\"{o}dinger equation for the hydrogen molecular ion $H_2^+$ (special case of the quantum tree-body problem with the Coulomb interaction) is obtained first. The solution shows that the total wave…
We present a detailed derivation of the continuity, Euler, and energy balance equations from many particle Schrodinger equation. Interparticle interaction is explicitly considered as the Coulomb interaction. We show the QHD equations in a…
We introduce a new paradigm for one-dimensional uniform electron gases (UEGs). In this model, $n$ electrons are confined to a ring and interact via a bare Coulomb operator. We use Rayleigh-Schr\"odinger perturbation theory to show that, in…
We generalize the hierarchical equations of motion method to study electron transport through a quantum dot or molecule coupled to one-dimensional interacting leads that can be described as Luttinger liquids. Such leads can be realized, for…
A field-theoretic formulation of the exponential-operator technique is applied to a Hamiltonian eigenvalue problem in electrodynamics, quantized in light-front coordinates. Specifically, we consider the dressed-electron state, without…
We give a detailed account of an $\it{ab}$ $\it{initio}$ spectral approach for the calculation of energy spectra of two active electron atoms in a system of hyperspherical coordinates. In this system of coordinates, the Hamiltonian has the…
The Complex Kohn variational method for electron-polyatomic molecule scattering is formulated using an overset grid representation of the scattering wave function. The overset grid consists of a central grid and multiple dense,…
In the book the mathematical methods of nuclear cross sections and phases of elastic scattering, energy and characteristics of bound states in two- and three-particle nuclear systems, when the potentials of interaction contain not only…
We develop a quantum kinetic theory of two-dimensional electron gases in which exchange is treated self-consistently at the Hartree-Fock level and enters as a nonlocal, momentum-dependent field in phase space. By starting from the Coulomb…
A mathematically well-defined, manifestly covariant theory of classical and quantum field is given, based on Euclidean Poisson algebras and a generalization of the Ehrenfest equation, which implies the stationary action principle. The…
Being a numerically exact method for the simulation of dynamics in open quantum systems, the hierarchical equations of motion (HEOM) still suffers from the curse of dimensionality. In this study, we propose a novel MCE-HEOM method, which…
Molecules in molecular junctions are subject to current-induced forces that can break chemical bonds, induce reactions, destabilize molecular geometry, and halt the operation of the junction. Theories behind current-driven molecular…
The simulation of strongly correlated many-electron systems is one of the most promising applications for near-term quantum devices. Here we use a class of eigenvalue solvers (presented in Phys. Rev. Lett. 126, 070504 (2021)) in which a…
Nuclear quantum phenomena beyond the Born-Oppenheimer approximation are known to play an important role in a growing number of chemical and biological processes. While there exists no unique consensus on a rigorous and efficient…
We present a fully grid-based approach for solving Hartree-Fock and all-electron Kohn-Sham equations based on low-rank approximation of three-dimensional electron orbitals. Due to the low-rank structure the total complexity of the algorithm…
We study the three-body Coulomb problem in two dimensions and show how to calculate very accurately its quantum properties. The use of a convenient set of coordinates makes it possible to write the Schr\"{o}dinger equation only using…
We developed a general theoretical approach and a user-ready computer code that permit to study the dynamics of collisional energy transfer and ro-vibrational energy exchange in complex molecule-molecule collisions. The method is a mixture…
Using the quantum effective action in the Schwinger-Keldysh formalism, we derive quantum corrections to the semiclassical Langevin dynamics of a dissipative system governed by a macroscopic degree of freedom. We discuss the connection with…
The Schrodinger equation for an electron near an azimuthally symmetric curved surface $\Sigma$ in the presence of an arbitrary uniform magnetic field $\mathbf B$ is developed. A thin layer quantization procedure is implemented to bring the…