The DOI matches its Crossref record; 45 of the 45 references it cites were found in a registry or an index.
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
Abstract
A generalization is presented here for a newly developed approach to ab initio molecular dynamics, where the density matrix is propagated with Gaussian orbitals. Including a tensorial fictitious mass facilitates the use of larger time steps for the dynamics process. A rigorous analysis of energy conservation is presented and used to control the deviation of the fictitious dynamics trajectory from the corresponding Born–Oppenheimer dynamics trajectory. These generalizations are tested for the case of the Cl−(H2O)25 cluster. It is found that, even with hydrogen atoms present in the system, no thermostats are necessary to control the exchange of energy between the nuclear and the fictitious electronic degrees of freedom.
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Cites
Generalized Gradient Approximation Made Simple
Perdew, J. P., Burke, K., & Ernzerhof, M. (1996) · Physical Review Letters · doi:10.1103/physrevlett.77.3865 · Cited by 215,824
Golub, G. (2012) · doi:10.56021/9781421407944 · Cited by 34,505
Canonical dynamics: Equilibrium phase-space distributions
Hoover, W. G. (1985) · Physical Review A · doi:10.1103/physreva.31.1695 · Cited by 23,465
A unified formulation of the constant temperature molecular dynamics methods
Nosé, S. (1984) · The Journal of Chemical Physics · doi:10.1063/1.447334 · Cited by 19,152
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Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]
Perdew, J. P., Burke, K., & Ernzerhof, M. (1997) · Physical Review Letters · doi:10.1103/physrevlett.78.1396 · Cited by 14,614
Unified Approach for Molecular Dynamics and Density-Functional Theory
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Quantal phase factors accompanying adiabatic changes
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Cited by
Efficient and Accurate Car-Parrinello-like Approach to Born-Oppenheimer Molecular Dynamics
Kühne, T. D., Krack, M., Mohamed, F. R., & Parrinello, M. (2007) · Physical Review Letters · doi:10.1103/physrevlett.98.066401 · Cited by 462
Metadata
- Authors
- Iyengar, S. S., Schlegel, H. B., Millam, J. M., A. Voth, G., Scuseria, G. E., & Frisch, M. J.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2001-12-08
- Volume
- 115
- Issue
- 22
- Pages
- 10291-10302
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W1994972108
- Cited by
- 451
- References
- 45
- FWCI
- 4.01
- Type
- journal article
- Language
- en
- Open access
- closed
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- Iyengar, S. S., Schlegel, H. B., Millam, J. M., A. Voth, G., Scuseria, G. E., & Frisch, M. J. (2001). 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. The Journal of Chemical Physics. https://doi.org/10.1063/1.1416876
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