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Performance of periodic EOM-CCSD for band gaps of inorganic semiconductors and insulators
Ethan A. Vo, Xiao Wang, Timothy C. Berkelbach
We calculate the band gaps of 12 inorganic semiconductors and insulators composed of atoms from the first three rows of the periodic table using periodic equation-of-motion coupled…
Adsorption and Vibrational Spectroscopy of CO on the Surface of MgO from Periodic Local Coupled-Cluster Theory
Hong-Zhou Ye, Timothy C. Berkelbach
The adsorption of CO on the surface of MgO has long been a model problem in surface chemistry. Here, we report periodic Gaussian-based calculations for this problem using second-or…
Ab initio surface chemistry with chemical accuracy
Hong-Zhou Ye, Timothy C. Berkelbach
First-principles calculations are a cornerstone of modern surface science and heterogeneous catalysis. However, accurate reaction energies and barrier heights are frequently inacce…
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…
Vibrational heat-bath configuration interaction with semistochastic perturbation theory using harmonic oscillator or VSCF modals
Henry K. Tran, Timothy C. Berkelbach
Vibrational heat-bath configuration interaction (VHCI) -- a selected configuration interaction technique for vibrational structure theory -- has recently been developed in two inde…