Accelerating Kohn–Sham response theory using density fitting and the auxiliary-density-matrix method

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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...

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Bibliographic Details
Main Authors:	Kumar, Chandan, Fliegl, Heike, Jensen, Frank, Teale, Andrew M., Reine, Simen, Kjaergaard, Thomas
Format:	Article
Published:	Wiley 2018
Subjects:	Kohn-Sham DFT response theory Density fitting RI ADMM
Online Access:	https://eprints.nottingham.ac.uk/51677/

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