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Performance improvement of deorbitalized exchange-correlation functionals
<p>Deorbitalization of a conventional meta-generalized-gradient exchange-correlation approximation replaces its dependence upon the Kohn-Sham kinetic energy density with a... -
Ab-initio simulation of liquid water without artificial high temperature
Comprehending the structure and dynamics of water is crucial in various fields such as water desalination, ion separation, electrocatalysis, and biochemical processes. While...
