A variational splitting integrator for quantum molecular dynamics.

DOI10.1016/j.apnum.2003.09.001zbMath1037.81634OpenAlexW2048830782MaRDI QIDQ1426331

Christian Lubich

Publication date: 14 March 2004

Published in: Applied Numerical Mathematics (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1016/j.apnum.2003.09.001

zbMATH Keywords

SplittingQuantum dynamicsMulticonfiguration time-dependent Hartree (MCTDH) approachNumerical integrator

Mathematics Subject Classification ID

Computational methods for problems pertaining to quantum theory (81-08) Molecular physics (81V55)

Related Items

A dynamical low-rank approach to the chemical master equation ⋮ Efficient simulation of discrete stochastic reaction systems with a splitting method ⋮ Krylov integrators for Hamiltonian systems ⋮ Approximation of the time-dependent electronic Schrödinger equation by MCTDHF ⋮ Setting and analysis of the multi-configuration time-dependent Hartree-Fock equations ⋮ On splitting methods for Schrödinger-Poisson and cubic nonlinear Schrödinger equations ⋮ Regularity of the multi-configuration time-dependent Hartree approximation in quantum molecular dynamics ⋮ Time-parallel multiscale/multiphysics framework

Uses Software

• MCTDH

Cites Work

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• The behaviour of the local error in splitting methods applied to stiff problems
• Error bounds for exponential operator splittings
• A Changing-Chart Symplectic Algorithm for Rigid Bodies and Other Hamiltonian Systems on Manifolds
• Solving Ordinary Differential Equations I
• On Krylov Subspace Approximations to the Matrix Exponential Operator