124 citations · 259 across the 9 of their papers we have counts for
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Notes on density matrix perturbation theory
Lionel A. Truflandier, Rivo M. Dianzinga, David R. Bowler
Density matrix perturbation theory (DMPT) is known as a promising alternative to the Rayleigh-Schrödinger perturbation theory, in which the sum-over-state (SOS) is replaced by algo…
Blue moon ensemble simulation of aquation free energy profiles applied to mono and bifunctional platinum anticancer drugs
Teruo Hirakawa, David R. Bowler, Tsuyoshi Miyazaki +2
Aquation free energy profiles of neutral cisplatin and cationic monofunctional derivatives, including triaminochloroplatinum(II) and cis-diammine(pyridine)chloroplatinum(II), were…
Linear-scaling implementation of exact exchange using localized numerical orbitals and contraction reduction integrals
Lionel A. Truflandier, Tsuyoshi Miyazaki, David R. Bowler
We present enhancements to the computational efficiency of exact exchange calculations using the density matrix and local support functions. We introduce a numerical method which a…