activity
20152026
most citedSubsystem Density-Functional Theory as an Effective Tool for Modeling Ground and Excited States, their Dynamics, and Many-Body Interactions

81 citations · 124 across the 7 of their papers we have counts for

collaborators
Showing 2024Show all

2 papers · 1 filter

physics.chem-ph2024★ 1 cited

Density-Functionalized QM/MM Delivers Chemical Accuracy For Solvated Systems

Xin Chen, Jessica Martinez, Xuecheng Shao +4

We present a reformulation of QM/MM as a fully quantum mechanical theory of interacting subsystems, all treated at the level of density functional theory (DFT). For the MM subsyste…

cond-mat.mtrl-sci2024

Nonlocal vs Local Pseudopotentials Affect Kinetic Energy Kernels in Orbital-Free DFT

Zhandos A. Moldabekov, Xuecheng Shao, Michele Pavanello +2

The kinetic energy (KE) kernel, which is defined as the second order functional derivative of the KE functional with respect to density, is the key ingredient to the construction o…