8 citations · 8 across the 4 of their papers we have counts for
4 papers
Diabatic states of charge transfer with constrained charge equilibration
Sohang Kundu, Hong-Zhou Ye, Timothy C. Berkelbach
Charge transfer (CT) processes that are electronically non-adiabatic are ubiquitous in chemistry, biology, and materials science, but their theoretical description requires diabati…
Toward linear scaling auxiliary field quantum Monte Carlo with local natural orbitals
Jo S. Kurian, Hong-Zhou Ye, Ankit Mahajan +2
We develop a local correlation variant of auxiliary field quantum Monte Carlo (AFQMC) that is based on local natural orbitals (LNO-AFQMC). In LNO-AFQMC, independent AFQMC calculati…
Can spin-component scaled MP2 achieve kJ/mol accuracy for cohesive energies of molecular crystals?
Yu Hsuan Liang, Hong-Zhou Ye, Timothy C. Berkelbach
Achieving kJ/mol accuracy in the cohesive energy of molecular crystals, as necessary for crystal structure prediction and the resolution of polymorphism, is an ongoing challenge in…
Accurate thermochemistry of covalent and ionic solids from spin-component-scaled MP2
Tamar Goldzak, Xiao Wang, Hong-Zhou Ye +1
We study the performance of spin-component-scaled second-order Møller-Plesset perturbation theory (SCS-MP2) for the prediction of the lattice constant, bulk modulus, and cohesive e…