Abstract. Born-Oppenheimer, Smoluchowski, Langevin, Ehrenfest and surface-hopping dynamics are shown to be accurate approximations of time-independent Schrödinger ob-servables for a molecular system, in the limit of large ratio of nuclei and electron masses, without assuming that the nuclei are localized to vanishing domains. The derivation, based on characteristics for the Schrödinger equation, bypasses the usual separation of nuclei and electron wave functions and gives a different perspective on initial and boundary conditions, caustics and irreversibility, the Born-Oppenheimer approximation, hopping, computation of observables and stochastic electron equilibrium states in molecular dynamics modeling
We discuss the usefulness of Born-Oppenheimer potential surfaces for nuclear dynamics for molecules ...
A new “on the fly” method to perform Born-Oppenheimer ab initio molecular dynamics (AIMD) simulation...
Abstract. Stochastic Langevin molecular dynamics for nuclei is derived from the Ehrenfest Hamiltonia...
This thesis consists of four papers that concern error estimates for the Born-Oppenheimer molecular ...
International audienceDescribing the dynamics of nuclei in molecules requires a potential energy sur...
The molecular Schrödinger equation is rewritten in terms of nonunitary equations of motion for the n...
We analyze the time reversible Born-Oppenheimer molecular dynamics (TRBOMD) scheme, which preserves ...
We consider computational methods for simulating the dynamics of molecular systems governed by the t...
At the scale of molecules, atoms and electrons all physical systems are described by quantum mechani...
In conventional mixed electron-nuclear molecular dynamics simulations, the molecular systems are alw...
Motivated by the paper [SW] by B.T. Sutcliffe and R.G. Woolley, we present the main ideas used by ma...
JURY : Yves COLIN DE VERDIÈRE (Université de Grenoble 1), Président ; Didier ROBERT (Université de N...
We benchmark a set of quantum-chemistry methods, including multitrajectory Ehrenfest, fewest-switche...
Thesis (Ph.D.)--University of Washington, 2017-06Herein, numerical approaches for describing the tim...
Motivated by the paper [SW1] by B.T. Sutcliffe and R.G. Woolley, we present the main ideas used by m...
We discuss the usefulness of Born-Oppenheimer potential surfaces for nuclear dynamics for molecules ...
A new “on the fly” method to perform Born-Oppenheimer ab initio molecular dynamics (AIMD) simulation...
Abstract. Stochastic Langevin molecular dynamics for nuclei is derived from the Ehrenfest Hamiltonia...
This thesis consists of four papers that concern error estimates for the Born-Oppenheimer molecular ...
International audienceDescribing the dynamics of nuclei in molecules requires a potential energy sur...
The molecular Schrödinger equation is rewritten in terms of nonunitary equations of motion for the n...
We analyze the time reversible Born-Oppenheimer molecular dynamics (TRBOMD) scheme, which preserves ...
We consider computational methods for simulating the dynamics of molecular systems governed by the t...
At the scale of molecules, atoms and electrons all physical systems are described by quantum mechani...
In conventional mixed electron-nuclear molecular dynamics simulations, the molecular systems are alw...
Motivated by the paper [SW] by B.T. Sutcliffe and R.G. Woolley, we present the main ideas used by ma...
JURY : Yves COLIN DE VERDIÈRE (Université de Grenoble 1), Président ; Didier ROBERT (Université de N...
We benchmark a set of quantum-chemistry methods, including multitrajectory Ehrenfest, fewest-switche...
Thesis (Ph.D.)--University of Washington, 2017-06Herein, numerical approaches for describing the tim...
Motivated by the paper [SW1] by B.T. Sutcliffe and R.G. Woolley, we present the main ideas used by m...
We discuss the usefulness of Born-Oppenheimer potential surfaces for nuclear dynamics for molecules ...
A new “on the fly” method to perform Born-Oppenheimer ab initio molecular dynamics (AIMD) simulation...
Abstract. Stochastic Langevin molecular dynamics for nuclei is derived from the Ehrenfest Hamiltonia...