Minimal Optimized Effective Potentials for Density Functional Theory Studies on Excited-State Proton Dissociation

Minimal Optimized Effective Potentials for Density Functional Theory Studies on Excited-State Proton Dissociation

Recently, a new method [P. Partovi-Azar and D. Sebastiani, <i>J. Chem. Phys.</i> 152, 064101 (2020)] was proposed to increase the efficiency of proton transfer energy calculations in density functional theory by using the T<inline-formula><math xmlns="http://www.w3.org/1998...

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Bibliographic Details
Main Authors: Pouya Partovi-Azar, Daniel Sebastiani
Format: Article
Language:English
Published: MDPI AG 2021-06-01
Series:Micromachines
Subjects:
density functional theory
time-dependent density functional theory
optimized effective potentials
excited states
proton dissociation
Online Access:https://www.mdpi.com/2072-666X/12/6/679

Internet

https://www.mdpi.com/2072-666X/12/6/679

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