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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…
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…
The Python Simulations of Chemistry Framework: 10 years of an open-source quantum chemistry project
Qiming Sun, Matthew R Hermes, Xiaojie Wu +100
Over the past decade, the Python-based Simulations of Chemistry Framework (PySCF) has developed into a widely used open-source platform for electronic structure theory and quantum…