Accelerating Kohn–Sham response theory using density fitting and the auxiliary-density-matrix method
An extension of the formulation of the atomic‐orbital‐based response theory of Larsen et al., JCP 113, 8909 (2000) is presented. This new framework has been implemented in LSDalton and allows for the use of Kohn‐Sham density‐functional theory with approximate treatment of the Coulomb and Exchange co...
| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English English |
| Published: |
Wiley
2018
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| Online Access: | http://eprints.nottingham.ac.uk/51677/ http://eprints.nottingham.ac.uk/51677/ http://eprints.nottingham.ac.uk/51677/ http://eprints.nottingham.ac.uk/51677/1/ADMM_quad_rsp.pdf http://eprints.nottingham.ac.uk/51677/2/supplementary_information.pdf |