Efficient geometric integrators for the linear and nonlinear time-dependent Schrödinger equation
Graph Chatbot
Chattez avec Graph Search
Posez n’importe quelle question sur les cours, conférences, exercices, recherches, actualités, etc. de l’EPFL ou essayez les exemples de questions ci-dessous.
AVERTISSEMENT : Le chatbot Graph n'est pas programmé pour fournir des réponses explicites ou catégoriques à vos questions. Il transforme plutôt vos questions en demandes API qui sont distribuées aux différents services informatiques officiellement administrés par l'EPFL. Son but est uniquement de collecter et de recommander des références pertinentes à des contenus que vous pouvez explorer pour vous aider à répondre à vos questions.
Exact nonadiabatic quantum evolution preserves many geometric properties of the molecular Hilbert space. In the first paper of this series ["Paper I," S. Choi and J. Vaníček, J. Chem. Phys. 150, 204112 (2019)], we presented numerical integrators of arbitra ...
Adaptive numerical method algorithms are presented for the numerical simulation of the hysteretic behaviour of nonlinear viscous and bilinear oil dampers within a finite element program for nonlinear dynamic analysis of frame structures under earthquake ex ...
One of the most accurate methods for solving the time-dependent Schrödinger equation uses a combination of the dynamic Fourier method with the split-operator algorithm on a tensor-product grid. To reduce the number of required grid points, we let the grid ...
Diabatization of the molecular Hamiltonian is a standard approach to remove the singularities of nonadiabatic couplings at conical intersections of adiabatic potential energy surfaces. In general, it is impossible to eliminate the nonadiabatic couplings en ...
This thesis is devoted to the derivation of a posteriori error estimates for the numerical approximation of fluids flows separated by a free surface. Based on these estimates, error indicators are introduced and adaptive algorithms are proposed to solve th ...
Basis adaptation in Homogeneous Chaos spaces rely on a suitable rotation of the underlying Gaussian germ. Several rotations have been proposed in the literature resulting in adaptations with different convergence properties. In this paper we present a new ...
Understanding the elementary steps involved in a chemical reaction forms the cornerstone of physical chemistry research. One way to deepen this understanding is by studying chemical and physical processes using linear and nonlinear spectroscopic techniques ...
A linear and spectral model has recently been developed [1], describing the self-consistent wave-particle interaction in a gyrotron oscillator. The spectral approach, compared to commonly used time-evolution approaches, has the possibility to describe all ...
Geometric integrators of the Schrödinger equation conserve exactly many invariants of the exact solution. Among these integrators, the split-operator algorithm is explicit and easy to implement but, unfortunately, is restricted to systems whose Hamiltonian ...
In the strong scaling limit, the performance of conventional spatial domain decomposition techniques for the parallel solution of PDEs saturates. When sub-domains become small, halo-communication and other overheard come to dominate. A potential path beyon ...
