DOI: 10.1063/1.469201. Integrating the Car–Parrinello equations. III. Techniques for ultrasoft pseudopotentials

Integrating the Car–Parrinello equations. III. Techniques for ultrasoft pseudopotentials

10.1063/1.469201

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

New methods for integrating the Car–Parrinello equations with ultrasoft pseudopotentials are introduced. In particular, the difficulties associated with the generalized orthonormality constraint condition 〈φi‖Ŝ({RI})‖φj〉=δij are addressed. It is shown that the equations of motion can be integrated using the velocity Verlet/RATTLE scheme, and a new method, the constrained nonorthogonal orbital method, that eliminates the need to enforce this constraint explicitly is introduced. In this new scheme, the generalized orthonormality constraint is satisfied implicitly, thus allowing the freedom to choose simpler constraint conditions. We show that usual N3 scaling associated with the calculation of the Lagrange multipliers in the constraint force can be reduced to an N2 calculation by the use of a simple set of norm or length constraints on the electronic orbitals without sacrificing accuracy. The constrained nonorthogonal orbital method is shown to be considerably simpler to implement and more efficient than the standard approach to the ultrasoft pseudopotential problem.

Bibliography

Hutter, J., Tuckerman, M., & Parrinello, M. (1995). Integrating the CarâParrinello equations. III. Techniques for ultrasoft pseudopotentials. The Journal of Chemical Physics, 102(2), 859â871.

Authors 3

Jürg Hutter (first)
Mark Tuckerman (additional)
Michele Parrinello (additional)

References 28 Referenced 46

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:13 a.m.)
Deposited	1 year, 6 months ago (Feb. 6, 2024, 4:33 a.m.)
Indexed	1 year ago (Aug. 12, 2024, 7:55 a.m.)
Issued	30 years, 7 months ago (Jan. 8, 1995)
Published	30 years, 7 months ago (Jan. 8, 1995)
Published Print	30 years, 7 months ago (Jan. 8, 1995)

Funders 0

None

BibTeX

@article{Hutter_1995, title={Integrating the Car–Parrinello equations. III. Techniques for ultrasoft pseudopotentials}, volume={102}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.469201}, DOI={10.1063/1.469201}, number={2}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Hutter, Jürg and Tuckerman, Mark and Parrinello, Michele}, year={1995}, month=jan, pages={859–871} }

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