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Self-consistent field theory based molecular dynamics with linear system-size scaling

Abstract:

We present an improved field-theoretic approach to the grand-canonical potential suitable for linear scaling molecular dynamics simulations using forces from self-consistent electronic structure calculations. It is based on an exact decomposition of the grand canonical potential for independent fermions and does neither rely on the ability to localize the orbitals nor that the Hamilton operator is well-conditioned. Hence, this scheme enables highly accurate all-electron linear scaling calcula...

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Publisher copy:
10.1063/1.4869865

Authors


Richters, D More by this author
Kühne, TD More by this author
Journal:
J. Chem. Phys.
Volume:
140
Issue:
13
Pages:
134109
Publication date:
2012-06-23
DOI:
EISSN:
1089-7690
ISSN:
0021-9606
URN:
uuid:7b2faf0f-6e3f-4672-9908-f628233399ab
Source identifiers:
341365
Local pid:
pubs:341365

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