2.6k citations · 9.4k across the 92 of their papers we have counts for
94 papers
Near Chemical Accuracy From Size-Consistent Padé Resummed Møller-Plesset Perturbation Theory
Kyle Bystrom, Timothy C. Berkelbach, Diptarka Hait
Padé resummation of the correlation energy from Møller-Plesset (MP) perturbation theory is not size-consistent and is therefore seldom used. We present an orbital-based Padé resumm…
Molecular spin qubits in a van der Waals bottle
Anna Champ, Eleanor Mackintosh, André Koch Liston +22
Advancing quantum information technologies requires qubits whose coherence can be precisely engineered. Among the qubit platforms in development, molecular spin qubits (MSQs) stand…
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…
High-performance parallel implementation of high-order coupled-cluster theories
Yu Jin, Christopher Hillenbrand, Timothy C. Berkelbach +1
High-order coupled-cluster theories with iterative triples (CCSDT), perturbative quadruples [CCSDT(Q)], and iterative quadruples (CCSDTQ) provide benchmark-quality correlation ener…
Reaching the thermodynamic limit of periodic CCSD cohesive energies and band gaps
Shuhang Li, Huanchen Zhai, Francesco A. Evangelista +1
The high computational cost of periodic coupled-cluster theory has limited the density of Brillouin zone sampling, yielding finite-size errors that need to be removed by extrapolat…
How reproducible are first-principles simulations of liquid water?
Niamh ONeill, Benjamin X. Shi, William J. Baldwin +5
Liquid water is fundamentally important, and its accurate computer simulation has been the driving force for myriad methodological developments. Ab initio molecular dynamics with f…