Integrating the Car–Parrinello equations. I. Basic integration techniques

Mark E. Tuckerman; Michele Parrinello

doi:10.1063/1.467823

journal article Open Access Jul 15, 1994

Integrating the Car–Parrinello equations. I. Basic integration techniques

Mark E. Tuckerman Michele Parrinello

The Journal of Chemical Physics Vol. 101 No. 2 pp. 1302-1315 · AIP Publishing

View at Publisher Save 10.1063/1.467823

Abstract

In this paper and in a companion paper [M. E. Tuckerman and M. Parrinello, J. Chem. Phys. 101, 1316 (1994)] the problem of integrating the equations of motion in Car–Parrinello simulations is addressed. In this paper, new techniques for treating the constraint problem based on the velocity Verlet integrator and the Gaussian dynamics are presented. Questions of adiabaticity and temperature control are discussed, and it is shown how to combine the new techniques with the recently developed Nosé–Hoover chain thermostat method. All new techniques are described using the formalism of operator factorizations applied to the classical Liouville propagator. In the companion paper, the formalism and application of multiple time scale methodology in Car–Parrinello simulations are discussed.

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Metrics

160

Citations

31

References

Details

Published: Jul 15, 1994
Vol/Issue: 101(2)
Pages: 1302-1315

Authors

M

Mark E. Tuckerman

IBM Research Division, Zurich Research Laboratory, 8803 Rüschlikon, Switzerland

M

Michele Parrinello

IBM Research Division, Zurich Research Laboratory, 8803 Rüschlikon, Switzerland

Cite This Article

Mark E. Tuckerman, Michele Parrinello (1994). Integrating the Car–Parrinello equations. I. Basic integration techniques. The Journal of Chemical Physics, 101(2), 1302-1315. https://doi.org/10.1063/1.467823

Integrating the Car–Parrinello equations. I. Basic integration techniques

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