Excited State Orbital Optimization via Minimizing the Square of the Gradient: General Approach and Application to Singly and Doubly Excited States via Density Functional Theory

Excited State Orbital Optimization via Minimizing the Square of the Gradient: General Approach and Application to Singly and Doubly Excited States via Density Functional Theory

We present a general approach to converge excited state solutions to <i>any</i> quantum chemistry orbital optimization process, without the risk of variational collapse. The resulting square gradient minimization (SGM) approach only requires analytic energy/Lagrangian orbital gradients a...

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Bibliographic Details
Main Author: Diptarka Hait (2835971) (author)
Other Authors: Martin Head-Gordon (588951) (author)
Published: 2020
Subjects:
Biophysics
Medicine
Biotechnology
Space Science
Biological Sciences not elsewhere classified
Mathematical Sciences not elsewhere classified
Chemical Sciences not elsewhere classified
Physical Sciences not elsewhere classified
costs 3 times
state DFT methods
approach
square gradient minimization
Excited State Orbital Optimization
determinant Δ SCF
Doubly Excited States
ground state
Density Functional Theory
SGM
Rydberg states
ROKS
TDDFT
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