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• W2294453824 abstract "We develop a new model to simulate nonradiative relaxation and dephasing by combining real-time Hartree–Fock and density functional theory (DFT) with our recent open-systems theory of electronic dynamics. The approach has some key advantages: it has been systematically derived and properly relaxes noninteracting electrons to a Fermi–Dirac distribution. This paper combines the new dissipation theory with an atomistic, all-electron quantum chemistry code and an atom-centered model of the thermal environment. The environment is represented nonempirically and is dependent on molecular structure in a nonlocal way. A production quality, O(N3) closed-shell implementation of our theory applicable to realistic molecular systems is presented, including timing information. This scaling implies that the added cost of our nonadiabatic relaxation model, time-dependent open self-consistent field at second order (OSCF2), is computationally inexpensive, relative to adiabatic propagation of real-time time-dependent Hartree–Fock (TDHF) or time-dependent density functional theory (TDDFT). Details of the implementation and numerical algorithm, including factorization and efficiency, are discussed. We demonstrate that OSCF2 approaches the stationary self-consistent field (SCF) ground state when the gap is large relative to kbT. The code is used to calculate linear-response spectra including the effects of bath dynamics. Finally, we show how our theory of finite-temperature relaxation can be used to correct ground-state DFT calculations." @default.
• W2294453824 created "2016-06-24" @default.
• W2294453824 creator A5026991176 @default.
• W2294453824 creator A5052815490 @default.
• W2294453824 date "2015-06-24" @default.
• W2294453824 modified "2023-10-03" @default.
• W2294453824 title "Nonadiabatic Dynamics for Electrons at Second-Order: Real-Time TDDFT and OSCF2" @default.
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• W2294453824 doi "https://doi.org/10.1021/acs.jctc.5b00262" @default.
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• W2294453824 hasPublicationYear "2015" @default.
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