124 citations · 259 across the 9 of their papers we have counts for
9 papers
Roadmap on Electronic Structure Codes in the Exascale Era
Vikram Gavini, Stefano Baroni, Volker Blum +38
Electronic structure calculations have been instrumental in providing many important insights into a range of physical and chemical properties of various molecular and solid-state…
The CONQUEST code: large scale and linear scaling DFT
D. R. Bowler, T. Miyazaki, A. Nakata +1
CONQUEST is a DFT code which was designed from the beginning to enable extremely large-scale calculations on massively parallel platforms, implementing both exact and linear scalin…
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…
Large scale and linear scaling DFT with the CONQUEST code
Ayako Nakata, Jack Baker, Shereif Mujahed +8
We survey the underlying theory behind the large-scale and linear scaling DFT code, Conquest, which shows excellent parallel scaling and can be applied to thousands of atoms with e…
Generalized canonical purification for density matrix minimization
Lionel A. Truflandier, Rivo M. Dianzinga, David R. Bowler
A Lagrangian formulation for the constrained search for the -representable one-particle density matrix based on the McWeeny idempotency error minimization is proposed, which con…