310 citations · 1.2k across the 21 of their papers we have counts for
22 papers
The CP2K Program Package Made Simple
Marcella Iannuzzi, Jan Wilhelm, Frederick Stein +24
CP2K is a versatile open-source software package for simulations across a wide range of atomistic systems, from isolated molecules in the gas phase to low-dimensional functional ma…
Missing theoretical evidence for conventional room temperature superconductivity in low enthalpy structures of carbonaceous sulfur hydrides
Moritz Gubler, José A. Flores-Livas, Anton Kozhevnikov +1
To elucidate the geometric structure of the putative room temperature superconductor, carbonaceous sulfur hydride, at high pressure, we present the results of an extensive computat…
All-Electron APW+ calculation of magnetic molecules with the SIRIUS domain-specific package
Long Zhang, Anton Kozhevnikov, Thomas Schulthess +2
We report APW+ (augmented plane wave plus local orbital) density functional theory (DFT) calculations of molecule systems using the domain specific SIRIUS multi-functional DF…
Microhartree Precision in Density-Functional-Theory Calculations
Andris Gulans, Anton Kozhevnikov, Claudia Draxl
To address ultimate precision in density-functional-theory calculations we employ the full-potential linearized augmented planewave + local-orbital (LAPW+lo) method and justify its…
DFT+DMFT calculations of the complex band and tunneling behavior for the transition metal monoxides MnO, FeO, CoO and NiO
Long Zhang, Peter Staar, Anton Kozhevnikov +4
We report complex band structure (CBS) calculations for the four late transition metal monoxides, MnO, FeO, CoO and NiO, in their paramagnetic phase. The CBS is obtained from densi…
All-electron self-consistent GW in the Matsubara-time domain: implementation and benchmarks of semiconductors and insulators
Iek-Heng Chu, Jonathan P. Trinastic, Yun-Peng Wang +4
The GW approximation is a well-known method to improve electronic structure predictions calculated within density functional theory. In this work, we have implemented a computation…