The DOI matches its Crossref record; 17 of the 17 references it cites were found in a registry or an index.
Linear and sublinear scaling formation of Hartree–Fock-type exchange matrices
Abstract
We present a new method (LinK) to form the exact exchange matrix, as needed in Hartree–Fock and hybrid density functional theory calculations, with an effort capable of scaling only linearly with molecular size. It preserves the highly optimized structure of conventional direct self-consistent field (SCF) methods with only negligible prescreening overhead and does not impose predefined decay properties. Our LinK method leads to very early advantages as compared to conventional methods for systems with larger band gaps. Due to negligible screening overhead it is also competitive with conventional SCF schemes both for small molecules and systems with small band gaps. For the formation of an exchange-type matrix in coupled perturbed SCF theory our LinK method can exhibit sublinear scaling, or more precisely, independence of the computational effort from molecular size.
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Cites
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Self-citationLinear scaling density functional calculations via the continuous fast multipole method
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Cited by
Hybrid functionals based on a screened Coulomb potential
Heyd, J., Scuseria, G. E., & Ernzerhof, M. (2003) · The Journal of Chemical Physics · doi:10.1063/1.1564060 · Cited by 19,629
Geuenich, D., Hess, K., Köhler, F., & Herges, R. (2005) · Chemical Reviews · doi:10.1021/cr0300901 · Cited by 1,675
Auxiliary Density Matrix Methods for Hartree−Fock Exchange Calculations
Guidon, M., Hutter, J., & VandeVondele, J. (2010) · Journal of Chemical Theory and Computation · doi:10.1021/ct1002225 · Cited by 608
Review of multicomponent molecular orbital method for direct treatment of nuclear quantum effect
Ishimoto, T., Tachikawa, M., & Nagashima, U. (2009) · International Journal of Quantum Chemistry · doi:10.1002/qua.22069 · Cited by 110
Metadata
- Authors
- Ochsenfeld, C., White, C. A., & Head-Gordon, M.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1998-08-01
- Volume
- 109
- Issue
- 5
- Pages
- 1663-1669
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W1987874655
- Cited by
- 342
- References
- 17
- FWCI
- 7.85
- Type
- journal article
- Language
- en
- Open access
- closed
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