Highly Accurate Prediction of Core Spectra of Molecules at Density Functional Theory Cost: Attaining Sub-electronvolt Error from a Restricted Open-Shell Kohn–Sham Approach

We present the use of the recently developed square gradient minimization (SGM) algorithm for excited-state orbital optimization to obtain spin-pure restricted open-shell Kohn–Sham (ROKS) energies for core excited states of molecules. The SGM algorithm is robust against variational collapse and offe...

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التفاصيل البيبلوغرافية
المؤلف الرئيسي:	Diptarka Hait (2835971) (author)
مؤلفون آخرون:	Martin Head-Gordon (588951) (author)
منشور في:	2020
الموضوعات:	Biophysics Biotechnology Biological Sciences not elsewhere classified Physical Sciences not elsewhere classified phase simulations ground-state DFT Core Spectra SGM algorithm core Density Functional Theory Cost square gradient minimization Accurate Prediction 10 eV error variational collapse time-dependent density L-edge spectra optimization SCAN period elements electron pair ROKS Attaining Sub-electronvolt Error TDDFT Kohn
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Highly Accurate Prediction of Core Spectra of Molecules at Density Functional Theory Cost: Attaining Sub-electronvolt Error from a Restricted Open-Shell Kohn–Sham Approach

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