A variational splitting integrator for quantum molecular dynamics.

DOI10.1016/J.APNUM.2003.09.001zbMATH Open1037.81634OpenAlexW2048830782MaRDI QIDQ1426331FDOQ1426331

Authors: 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

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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)

Cites Work

• Solving Ordinary Differential Equations I
• Title not available (Why is that?)
• The behaviour of the local error in splitting methods applied to stiff problems
• On Krylov Subspace Approximations to the Matrix Exponential Operator
• Error bounds for exponential operator splittings
• Title not available (Why is that?)
• A changing-chart symplectic algorithm for rigid bodies and other Hamiltonian systems on manifolds

Cited In (14)

• Discontinuous Galerkin method with Voronoi partitioning for quantum simulation of chemistry
• A Poisson Integrator for Gaussian Wavepacket Dynamics
• Approximation of the time-dependent electronic Schrödinger equation by MCTDHF
• Title not available (Why is that?)
• Setting and analysis of the multi-configuration time-dependent Hartree-Fock equations
• Regularity of the multi-configuration time-dependent Hartree approximation in quantum molecular dynamics
• Time-parallel multiscale/multiphysics framework
• Krylov integrators for Hamiltonian systems
• Efficient simulation of discrete stochastic reaction systems with a splitting method
• A dynamical low-rank approach to the chemical master equation
• Numerical integrators for quantum dynamics close to the adiabatic limit
• On variational approximations in quantum molecular dynamics
• On splitting methods for Schrödinger-Poisson and cubic nonlinear Schrödinger equations
• Exponential integrators for quantum-classical molecular dynamics

Uses Software

• MCTDH

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