73 citations · 371 across the 23 of their papers we have counts for
18 papers · 1 filter
Wavefunction-based periodic quantum chemistry
Hong-Zhou Ye, Timothy C. Berkelbach
High-accuracy molecular quantum chemistry offers a promising toolbox for applications to condensed-phase systems, but this field is difficult to enter due to its combination of top…
Correlation-consistent Gaussian basis sets for copper solids from material-constrained atomic optimization
Jincheng Yu, Xiaoyu Zhang, Min-Ye Zhang +3
Correlation-consistent Gaussian basis sets are central to systematic molecular quantum chemistry, but their direct use in periodic solids is often limited by severe linear dependen…
Unphysical Solutions in Coupled-Cluster-Based Random Phase Approximation and How to Avoid Them
Ruiheng Song, Xiliang Gong, Hong-Zhou Ye
The direct ring coupled-cluster doubles (drCCD)-based random phase approximation (RPA) has provided an attractive framework for the development and application of RPA-related metho…
Efficient Implementation of the Random Phase Approximation with Domain-based Local Pair Natural Orbitals
Yu Hsuan Liang, Xing Zhang, Garnet Kin-Lic Chan +2
We present an efficient implementation of the random phase approximation (RPA) for molecular systems within the domain-based local pair natural orbital (DLPNO) framework. With opti…
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…
Periodic Local Coupled-Cluster Theory for Insulators and Metals
Hong-Zhou Ye, Timothy C. Berkelbach
We describe the implementation details of periodic local coupled-cluster theory with single and double excitations (CCSD) and perturbative triple excitations [CCSD(T)] using local…
Performant Automatic Differentiation of Local Coupled Cluster Theories: Response Properties and Ab Initio Molecular Dynamics
Xing Zhang, Chenghan Li, Hong-Zhou Ye +2
In this work, we introduce a differentiable implementation of the local natural orbital coupled cluster (LNOCC) method within the automatic differentiation framework of the PySCFAD…
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…
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…
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…
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…
Correlation-consistent Gaussian basis sets for solids made simple
Hong-Zhou Ye, Timothy C. Berkelbach
The rapidly growing interest in simulating condensed-phase materials using quantum chemistry methods calls for a library of high-quality Gaussian basis sets suitable for periodic c…
Tight distance-dependent estimators for screening two-center and three-center short-range Coulomb integrals over Gaussian basis functions
Hong-Zhou Ye, Timothy C. Berkelbach
We derive distance-dependent estimators for two-center and three-center electron repulsion integrals over a short-range Coulomb potential, . These es…
Fast periodic Gaussian density fitting by range separation
Hong-Zhou Ye, Timothy C. Berkelbach
We present an efficient implementation of periodic Gaussian density fitting (GDF) using the Coulomb metric. The three-center integrals are divided into two parts by range-separatin…
Self-consistent Møller-Plesset Perturbation Theory For Excited States
Hong-Zhou Ye, Troy Van Voorhis
In quantum chemistry, obtaining a system's mean-field solution and incorporating electron correlation in a post Hartree-Fock (HF) manner comprise one of the standard protocols for…
Incremental Embedding: A Density Matrix Embedding Scheme for Molecules
Hong-Zhou Ye, Matthew Welborn, Nathan D. Ricke +1
The idea of using fragment embedding to circumvent the high computational scaling of accurate electronic structure methods while retaining high accuracy has been a long-standing go…
-SCF: A Direct Energy-targeting Method To Mean-field Excited States
Hong-Zhou Ye, Matthew Wellborn, Nathan D. Ricke +1
The mean-field solutions of electronic excited states are much less accessible than ground state (e.g.\ Hartree-Fock) solutions. Energy-based optimization methods for excited state…
Monte-Carlo Simulations of Spin-Crossover Phenomena Based on a Vibronic Ising-like Model with Realistic Parameters
Hong-zhou Ye, Chong Sun, Hong Jiang
Materials with spin-crossover (SCO) properties hold great potentials in information storage and therefore have received a lot of concerns in the recent decades. The hysteresis phen…