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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…
Polar morphologies from first principles: PbTiO films on SrTiO substrates and the surface reconstruction
Jack S. Baker, David R. Bowler
Low dimensional structures comprised of ferroelectric (FE) PbTiO (PTO) and quantum paraelectric SrTiO (STO) are hosts to complex polarization textures such as polar waves,…
The pseudoatomic orbital basis: electronic accuracy and soft-mode distortions in ABO perovskites
Jack S. Baker, Tsuyoshi Miyazki, David R. Bowler
The perovskite oxides are known to be susceptible to structural distortions over a long wavelength when compared to their parent cubic structures. From an ab initio simulation pers…
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…