242 citations · 574 across the 14 of their papers we have counts for
3 papers · 1 filter
ELSI -- An Open Infrastructure for Electronic Structure Solvers
Victor Wen-zhe Yu, Carmen Campos, William Dawson +16
Routine applications of electronic structure theory to molecules and periodic systems need to compute the electron density from given Hamiltonian and, in case of non-orthogonal bas…
Deep Density: circumventing the Kohn-Sham equations via symmetry preserving neural networks
Leonardo Zepeda-Núñez, Yixiao Chen, Jiefu Zhang +3
The recently developed Deep Potential [Phys. Rev. Lett. 120, 143001, 2018] is a powerful method to represent general inter-atomic potentials using deep neural networks. The success…
Parallel Transport Time-Dependent Density Functional Theory Calculations with Hybrid Functional on Summit
Weile Jia, Lin-Wang Wang, Lin Lin
Real-time time-dependent density functional theory (rt-TDDFT) with hybrid exchange-correlation functional has wide-ranging applications in chemistry and material science simulation…