A Poisson Integrator for Gaussian Wavepacket Dynamics

DOI10.1007/S00791-006-0019-8MaRDI QIDQ6483377zbMATH OpenFDO

Authors Erwan Faou, Christian Lubich

Publication date 22 November 2006

Published in Computing and Visualization in Science (Search for Journal in Brave)

Mathematics Subject Classification ID

Numerical methods for wavelets (65T60) Spectral, collocation and related methods for initial value and initial-boundary value problems involving PDEs (65M70)

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• Variational Gaussian approximation for the magnetic Schrödinger equation
• Splitting methods for differential equations
• Integration of products of Gaussians and wavelets with applications to electronic structure calculations
• Gauss-Hermite wave packet dynamics: convergence of the spectral and pseudo-spectral approximation
• Time-dependent variational principles and conservation laws in wavepacket dynamics
• A variational splitting integrator for quantum molecular dynamics.

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