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Time-Local Equation for the Exact Optimized Effective Potential in Time-Dependent Density Functional Theory

Author(s): Liao, Sheng-Lun; Ho, Tak-San; Rabitz, Herschel; Chu, Shih-I

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dc.contributor.authorLiao, Sheng-Lun-
dc.contributor.authorHo, Tak-San-
dc.contributor.authorRabitz, Herschel-
dc.contributor.authorChu, Shih-I-
dc.date.accessioned2020-10-30T18:35:47Z-
dc.date.available2020-10-30T18:35:47Z-
dc.date.issued2017-06-16en_US
dc.identifier.citationLiao, Sheng-Lun, Ho, Tak-San, Rabitz, Herschel, Chu, Shih-I. (2017). Time-Local Equation for the Exact Optimized Effective Potential in Time-Dependent Density Functional Theory. Physical Review Letters, 118 (24), 10.1103/PhysRevLett.118.243001en_US
dc.identifier.issn0031-9007-
dc.identifier.urihttp://arks.princeton.edu/ark:/88435/pr1qb9g-
dc.description.abstractA long-standing challenge in the time-dependent density functional theory is to efficiently solve the exact time-dependent optimized effective potential (TDOEP) integral equation derived from orbital-dependent functionals, especially for the study of nonadiabatic dynamics in time-dependent external fields. In this Letter, we formulate a completely equivalent time-local TDOEP equation that admits a unique real-time solution in terms of time-dependent Kohn-Sham and effective memory orbitals. The time-local formulation is numerically implemented, with the incorporation of exponential memory loss to address the unaccounted for correlation component in the exact-exchange-only functional, to enable the study of the many-electron dynamics of a one-dimensional hydrogen chain. It is shown that the long time behavior of the electric dipole converges correctly and the zero-force theorem is fulfilled in the current implementation.en_US
dc.format.extent243001-1 -243001-6en_US
dc.language.isoen_USen_US
dc.relation.ispartofPhysical Review Lettersen_US
dc.rightsFinal published version. Article is made available in OAR by the publisher's permission or policy.en_US
dc.titleTime-Local Equation for the Exact Optimized Effective Potential in Time-Dependent Density Functional Theoryen_US
dc.typeJournal Articleen_US
dc.identifier.doidoi:10.1103/PhysRevLett.118.243001-
dc.identifier.eissn1079-7114-
pu.type.symplectichttp://www.symplectic.co.uk/publications/atom-terms/1.0/journal-articleen_US

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