6533b82dfe1ef96bd1291f75
RESEARCH PRODUCT
Efficient Linear-Scaling Density Functional Theory for Molecular Systems
Rustam Z. KhaliullinRustam Z. KhaliullinJürg HutterJoost Vandevondelesubject
10120 Department of ChemistryWork (thermodynamics)Mathematical optimization010304 chemical physicsSeries (mathematics)Computer scienceLocalized molecular orbitalsMolecular systems01 natural sciencesComputer Science ApplicationsRange (mathematics)0103 physical sciences540 ChemistryLinear scale1706 Computer Science ApplicationsDensity functional theoryPhysical and Theoretical Chemistry010306 general physics1606 Physical and Theoretical ChemistryAlgorithmOrder of magnitudedescription
Despite recent progress in linear scaling (LS) density function theory (DFT), the computational cost of the existing LS methods remains too high for a widespread adoption at present. In this work, we exploit nonorthogonal localized molecular orbitals to develop a series of LS methods for molecular systems with a low computational overhead. High efficiency of the proposed methods is achieved with a new robust two-stage variational procedure or by replacing the optimization altogether with an accurate nonself-consistent approach. We demonstrate that, even for challenging condensed-phase systems, the implemented LS methods are capable of extending the range of accurate DFT simulations to molecular systems that are an order of magnitude larger than those previously treated.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2013-01-01 |