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- W2193291806 abstract "We develop the gentlest ascent dynamics for Kohn-Sham density functional theory to search for the index-1 saddle points on the energy landscape of the Kohn-Sham density functionals. These stationary solutions correspond to excited states in the ground state functionals. As shown by various examples, the first excited states of many chemical systems are given by these index-1 saddle points. Our novel approach provides an alternative, more robust way to obtain these excited states, compared with the widely used ΔSCF approach. The method can be easily generalized to target higher index saddle points. Our results also reveal the physical interest and relevance of studying the Kohn-Sham energy landscape." @default.
- W2193291806 created "2016-06-24" @default.
- W2193291806 creator A5019365851 @default.
- W2193291806 creator A5081467287 @default.
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- W2193291806 date "2015-12-09" @default.
- W2193291806 modified "2023-10-16" @default.
- W2193291806 title "Gentlest ascent dynamics for calculating first excited state and exploring energy landscape of Kohn-Sham density functionals" @default.
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- W2193291806 doi "https://doi.org/10.1063/1.4936411" @default.
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