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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…
Understanding and eliminating spurious modes in variational Monte Carlo using collective variables
Huan Zhang, Robert J. Webber, Michael Lindsey +2
The use of neural network parametrizations to represent the ground state in variational Monte Carlo (VMC) calculations has generated intense interest in recent years. However, as w…
Excitons and their Fine Structure in Lead Halide Perovskite Nanocrystals from Atomistic GW/BSE Calculations
Giulia Biffi, Yeongsu Cho, Roman Krahne +1
Atomistically detailed computational studies of nanocrystals, such as those derived from the promising lead-halide perovskites, are challenging due to the large number of atoms and…
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…
Conductivity of an electron coupled to anharmonic phonons
Jonathan H. Fetherolf, Petra Shih, Timothy C. Berkelbach
We study the impact of phonon anharmonicity on the electronic dynamics of soft materials using a nonperturbative quantum-classical approach. The method is applied to a one-dimensio…