Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals. II. Generalizations based on mass-weighting, idempotency, energy conservation and choice of initial conditions-Reference-Cited by-同舟云学术

Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals. II. Generalizations based on mass-weighting, idempotency, energy conservation and choice of initial conditions

Published:2001 Issue:22 Volume:115 Page:10291
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:J. Chem. Phys.

Author:

Iyengar Srinivasan S.,Schlegel H. Bernhard,Millam John M.,A. Voth Gregory,Scuseria Gustavo E.,Frisch Michael J.

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Reference68 articles.

1. K. Bolton, W. L. Hase, and G. H. Peslherbe, inModern Methods for Multidimensional Dynamics Computation in Chemistry, edited by D. L. Thompson (World Scientific, Singapore, 1998).

2. Ab initio classical trajectories on the Born–Oppenheimer surface: Hessian-based integrators using fifth-order polynomial and rational function fits

3. Ab initio molecular dynamics studies of the photodissociation of formaldehyde, H2CO→H2+CO: Direct classical trajectory calculations by MP2 and density functional theory

4. Unified Approach for Molecular Dynamics and Density-Functional Theory

5. Molecular dynamics without effective potentials via the Car-Parrinello approach

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