Linear scaling exchange gradients for Hartree–Fock and hybrid density functional theory
A new method is introduced which allows to form the exchange part of self-consistent field energy gradients in a way which scales linearly with molecular size for molecules with a non-vanishing HOMO–LUMO gap. This is not only important for Hartree–Fock but as well for the popular hybrid density func...
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| Published in | Chemical physics letters Vol. 327; no. 3; pp. 216 - 223 |
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| Main Author | |
| Format | Journal Article |
| Language | English |
| Published |
Elsevier B.V
08.09.2000
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| Online Access | Get full text |
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| Summary: | A new method is introduced which allows to form the exchange part of self-consistent field energy gradients in a way which scales linearly with molecular size for molecules with a non-vanishing HOMO–LUMO gap. This is not only important for Hartree–Fock but as well for the popular hybrid density functional theory methods. The method preserves the optimized integral-driven structure of conventional direct methods. Efficiency and scaling behavior of the new method are illustrated for DNA fragments. |
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| ISSN: | 0009-2614 1873-4448 |
| DOI: | 10.1016/S0009-2614(00)00865-4 |