Related papers: Regularized Born-Oppenheimer molecular dynamics
The Bohr-Mottelson Hamiltonian, with an octic potential in the $\beta$-deformation variable, is numerically solved for a $\gamma$-unstable symmetry of the nuclear system. The analytical structure of the model allows the description of…
The Ornstein-Uhlenbeck process is interpreted as Brownian motion in a harmonic potential. This Gaussian Markov process has a bounded variance and admits a stationary probability distribution, in contrast to the standard Brownian motion. It…
Stereoisomers of C$_{13}$Cl$_2$ exhibiting helical orbitals around a ring of carbon atoms were synthesized by atom manipulation on NaCl surfaces. We resolved the enantiomeric geometries of the singlet states by atomic force microscopy and…
According to a result of Wigner and von Neumann [1], real symmetric matrices with a doubly degenerate lowest eigenvalue form a submanifold of codimension 2 within the space of all real symmetric matrices. This mathematical result has…
In this work, the hydrogen's ionization energy was used to constrain the free parameter $b$ of three Born-Infeld-like electrodynamics namely Born-Infeld itself, Logarithmic electrodynamics and Exponential electrodynamics. An analytical…
By solving the non-relativistic Abraham-Lorentz (AL) equation, I demonstrate that AL equation of motion is not suited for treating the Lorentz atom, because a steady-state solution does not exist. The AL equation serves as a tool, however,…
Ab initio modeling of conical intersection dynamics is crucial for various photochemical, photophysical, and biological processes. However, adiabatic electronic states obtained from electronic structure computations involve random phases,…
Diabatization of the molecular Hamiltonian is a standard approach to removing the singularities of nonadiabatic couplings at conical intersections of adiabatic potential energy surfaces. In general, it is impossible to eliminate the…
We introduce a simple ansatz for the wavefunction of a many-body system based on coupled forward and backward-propagating semiclassical trajectories. This method is primarily aimed at, but not limited to, treating nonequilibrium dynamics in…
Inelastic effects in the Coulomb blockade and Kondo regimes of electron transport through molecular junctions are considered within a simple nonequilibrium equation-of-motion (EOM) approach. The scheme is self-consistent, and can…
A theoretical analysis of the rotational dynamics induced by off axis binary collisions of quantum droplets constituted by ultracold atoms is reported. We focus on quantum droplets formed by degenerate dilute Bose gases made up from binary…
We investigate the many-particle and mean-field correspondence for a non-Hermitian N-particle Bose-Hubbard dimer where a complex onsite energy describes an effective decay from one of the modes. Recently a generalized mean-field…
The Exact Factorization (EF) theory aims at the separation of the nuclear and electronic degrees of freedom in the many-body (MB) quantum mechanical problem. Being formally equivalent to the solution of the MB Schr\"{o}dinger equation, EF…
A theory of electronic friction is developed using the exact factorization of the electron-nuclear wavefunction. No assumption is made regarding the electronic bath, which can be made of independent or interacting electrons, and the nuclei…
We explain why the conventional argument for deriving the time-dependent Born-Oppenheimer approximation is incomplete and review recent mathematical results, which clarify the situation and at the same time provide a systematic scheme for…
The thermodynamics of strongly anisotropic crystalline surfaces is analogous to that of a binary mixture exhibiting phase separation. On a metastable planar surface, formation of stable orientations requires a nucleation process, in which…
For two states of opposite parity that cross as a function of an external magnetic field, the addition of an electric field will break the symmetry and induce an avoided crossing. A suitable arrangement of fields may be used to create a…
In this work we illustrate the basic development of the constrained molecular dynamics applied to the N-body problem in nuclear physics. The heavy computational taskes related to quantum effects, to the presence of the "hard core" repulsive…
In coupled cluster methods, the electronic states are biorthonormal in the sense that the left states are orthonormal to the right states. Here we present an extension of this formalism to a left and right total molecular wave function.…
We analyse a nonadiabatic self-consistent field method by means of an exactly-solvable model. The method is based on nuclear and electronic orbitals that are functions of the cartesian coordinates in the laboratory-fixed frame. The kinetic…