6533b7d7fe1ef96bd1268e2b
RESEARCH PRODUCT
Linear scaling exchange gradients for Hartree–Fock and hybrid density functional theory
Christian Ochsenfeldsubject
ChemistryMulti-configurational self-consistent fieldQuantum mechanicsHartree–Fock methodRestricted open-shell Hartree–FockGeneral Physics and AstronomyUnrestricted Hartree–FockDensity functional theoryStatistical physicsPhysical and Theoretical ChemistryScalingPost-Hartree–FockHybrid functionaldescription
Abstract 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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2000-09-01 | Chemical Physics Letters |