From the 1 of 17 linked papers with an AI index.
1 citations · 1 across the 4 of their papers we have counts for
17 papers
Wavefunction-based periodic quantum chemistry
Hong-Zhou Ye, Timothy C. Berkelbach
The paper provides a tutorial on performing high‑accuracy quantum chemistry calculations for periodic (solid‑state) systems, covering mean‑field and correlated methods, basis sets,…
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…
Adsorption energies and decomposition barrier heights for ethylene carbonate on the surface of lithium from cluster-based quantum chemistry
Ethan A. Vo, Hung T. Vuong, Zachary K. Goldsmith +7
For ethylene carbonate on the (100) surface of lithium, we calculate the adsorption energy in two binding motifs as well as the barrier height for a ring-opening decomposition reac…