630 citations · 3.3k across the 41 of their papers we have counts for
5 papers · 1 filter
Doping a Bad Metal: Origin of Suppression of Metal-Insulator Transition in Non-Stoichiometric VO
P. Ganesh, Frank Lechermann, Ilkka Kylanpaa +3
Rutile () phase VO is a quintessential example of a strongly correlated bad-metal, which undergoes a metal-insulator transition (MIT) concomitant with a structural transitio…
Anomalous dielectric response at intermixed oxide heterointerfaces
Valentino R. Cooper, Houlong L. Zhuang, Lipeng Zhang +3
Two-dimensional charge carrier accumulation at oxide heterointerfaces presents a paradigm shift for oxide electronics. Like a capacitor, interfacial charge buildup couples to an el…
Oxygen vacancy formation energies in PbTiO/SrTiO superlattice
Lipeng Zhang, Isaac Bredeson, Axiel Yaël Birenbaum +4
The defect stability in a prototypical perovskite oxide superlattice consisting of SrTiO and PbTiO (STO/PTO) is determined using first principles density functional theory…
An efficient hybrid orbital representation for quantum Monte Carlo calculations
Ye Luo, Kenneth P. Esler, Paul R. C. Kent +1
The scale and complexity of quantum system to which real-space quantum Monte Carlo (QMC) can be applied in part depends on the representation and memory usage of the trial wavefunc…
QMCPACK : An open source ab initio Quantum Monte Carlo package for the electronic structure of atoms, molecules, and solids
Jeongnim Kim, Andrew Baczewski, Todd D. Beaudet +45
QMCPACK is an open source quantum Monte Carlo package for ab-initio electronic structure calculations. It supports calculations of metallic and insulating solids, molecules, atoms,…