73 citations · 371 across the 23 of their papers we have counts for
5 papers · 1 filter
Machine learning potentials from transfer learning of periodic correlated electronic structure methods: Application to liquid water with AFQMC, CCSD, and CCSD(T)
Michael S. Chen, Joonho Lee, Hong-Zhou Ye +3
Obtaining the atomistic structure and dynamics of disordered condensed phase systems from first principles remains one of the forefront challenges of chemical theory. Here we explo…
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…
Integral-direct Hartree-Fock and Møller-Plesset Perturbation Theory for Periodic Systems with Density Fitting: Application to the Benzene Crystal
Sylvia J. Bintrim, Timothy C. Berkelbach, Hong-Zhou Ye
We present an algorithm and implementation of integral-direct, density-fitted Hartree-Fock (HF) and second-order Møller-Plesset perturbation theory (MP2) for periodic systems. The…
Ground-state properties of metallic solids from ab initio coupled-cluster theory
Verena A. Neufeld, Hong-Zhou Ye, Timothy C. Berkelbach
Metallic solids are a challenging target for wavefunction-based electronic structure theories and have not been studied in great detail by such methods. Here, we use coupled-cluste…
Diabatic valence-hole states in the C molecule: "Putting Humpty Dumpty together again"
Jun Jiang, Hong-Zhou Ye, Klaas Nauta +3
Despite the long history of spectroscopic studies of the C molecule, fundamental questions about its chemical bonding are still being hotly debated. The complex electronic stru…