A variational splitting integrator for quantum molecular dynamics.

DOI10.1016/J.APNUM.2003.09.001MaRDI QIDQ1426331zbMATH OpenOpenAlexFDO

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

zbMATH Keywords

Multiconfiguration time-dependent Hartree (MCTDH) approachNumerical integratorQuantum dynamicsSplitting

Mathematics Subject Classification ID

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

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Cites work

• A changing-chart symplectic algorithm for rigid bodies and other Hamiltonian systems on manifolds
• Error bounds for exponential operator splittings
• scientific article; zbMATH DE number 1745051 (Why is no real title available?)
• scientific article; zbMATH DE number 3020007 (Why is no real title available?)
• On Krylov Subspace Approximations to the Matrix Exponential Operator
• Solving Ordinary Differential Equations I
• The behaviour of the local error in splitting methods applied to stiff problems

Cited in

(16)

• Numerical integrators for quantum dynamics close to the adiabatic limit
• Krylov integrators for Hamiltonian systems
• Exponential integrators for quantum-classical molecular dynamics
• Discontinuous Galerkin method with Voronoi partitioning for quantum simulation of chemistry
• Approximation of the time-dependent electronic Schrödinger equation by MCTDHF
• scientific article; zbMATH DE number 1595183 (Why is no real title available?)
• The variational splitting method for the multi-configuration time-dependent Hartree-Fock equations for atoms
• On splitting methods for Schrödinger-Poisson and cubic nonlinear Schrödinger equations
• Time integration in the multiconfiguration time-dependent Hartree method of molecular quantum dynamics
• On variational approximations in quantum molecular dynamics
• Regularity of the multi-configuration time-dependent Hartree approximation in quantum molecular dynamics
• Efficient simulation of discrete stochastic reaction systems with a splitting method
• A Poisson Integrator for Gaussian Wavepacket Dynamics
• Setting and analysis of the multi-configuration time-dependent Hartree-Fock equations
• Time-parallel multiscale/multiphysics framework
• A dynamical low-rank approach to the chemical master equation

Describes a project that uses

Uses Software

• MCTDH

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