Related papers: How accurate is molecular dynamics?
Classical molecular dynamics simulations have recently become a standard tool for the study of electrochemical systems. State-of-the-art approaches represent the electrodes as perfect conductors, modelling their responses to the charge…
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…
Within the nuclear-electronic orbital (NEO) framework, the real-time NEO time-dependent density functional theory (RT-NEO-TDDFT) approach enables the simulation of coupled electronic-nuclear dynamics. In this approach, the electrons and…
A generalized approach of the Born-Oppenheimer approximation is developed to analytically deal with the influence exercised by the spatial motion of atom's mass-center on a two-level atom in an optical ring cavity with a quantized…
With the continuous growth of processing power for scientific computing, first principles Born-Oppenheimer molecular dynamics (MD) simulations are becoming increasingly popular for the study of a wide range of problems in materials science,…
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 mechanics is the most naively obvious embedding imaginable of Schr\"odinger'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…
The introduction of nonlinearities in the Schr\"odinger equation has been considered in the literature as an effective manner to describe the action of external environments or mean fields. Here, in particular, we explore the nonlinear…
We solve the time-dependent Schr\"odinger equation by learning the score function, the gradient of the log-probability density, on Bohmian trajectories. In Bohm's formulation of quantum mechanics, particles follow deterministic paths under…
Quantum-classical molecular dynamics, as a partial classical limit of the full quantum Schr\"odinger equation, is a widely used framework for quantum molecular dynamics. The underlying equations are nonlinear in nature, containing a quantum…
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…
The so-called Born-Huang ansatz is a fundamental tool in the context of ab-initio molecular dynamics, viz., it allows to effectively separate fast and slow degrees of freedom and thus treating electrons and nuclei at different mathematical…
Extended Lagrangian Born-Oppenheimer molecular dynamics [Niklasson, Phys. Rev. Lett. 100 123004 (2008)] has been generalized to the propagation of the electronic wavefunctions. The technique allows highly efficient first principles…
We discuss the dynamics of single particle by laying a hypothesis that the Hamilton's principle of stationary action is not exact. We then postulate that the deviation of the action with sufficiently short time interval from the stationary…
In this paper we study the semiclassical limit of the Schr\"odinger equation. Under mild regularity assumptions on the potential $U$ which include Born-Oppenheimer potential energy surfaces in molecular dynamics, we establish asymptotic…
It is well-known that time-dependent Schr\"{o}dinger equation can only be exactly solvable in very rare cases, even for two-level quantum systems. Therefore, finding exact quantum dynamics under time-dependent Hamiltonian is not only of…
Philosophers have claimed that: (a) Born-Oppenheimer approximation methods for solving molecular Schr\"odinger equations violate the Heisenberg uncertainty relations; therefore, (b) `quantum chemistry' is not fully quantum; and (c)…
Extended Lagrangian Born-Oppenheimer molecular dynamics [{\em Phys.\ Rev.\ Lett.\ } {\bf 2008}, {\em 100}, 123004] is presented for Hartree-Fock theory, where the extended electronic degrees of freedom are represented by a density matrix,…
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…
We generalize the standard Born-Oppenheimer approximation to the case of open quantum systems. We define the zeroth order Born-Oppenheimer approximation of an open quantum system as the regime in which its effective Hamiltonian can be…