420 citations · 4k across the 52 of their papers we have counts for
4 papers · 1 filter
All-electron periodic implementation with numerical atomic orbital basis functions: algorithm and benchmarks
Xinguo Ren, Florian Merz, Hong Jiang +5
We present an all-electron, periodic {\GnWn} implementation within the numerical atomic orbital (NAO) basis framework. A localized variant of the resolution-of-the-identity (RI) ap…
Intermediate Mass Black Hole Formation in compact Young Massive Star Clusters
Francesco Paolo Rizzuto, Thorsten Naab, Rainer Spurzem +6
Young dense massive star clusters are a promising environment for the formation of intermediate mass black holes (IMBHs) through collisions. We present a set of 80 simulations carr…
NECI: N-Electron Configuration Interaction with emphasis on state-of-the-art stochastic methods
Kai Guther, Robert J. Anderson, Nick S. Blunt +22
We present NECI, a state-of-the-art implementation of the Full Configuration Interaction Quantum Monte Carlo algorithm, a method based on a stochastic application of the Hamiltonia…
FaVAD: A software workflow for characterisation and visualizing of defects in crystalline structures
U. von Toussaint, F. J. Dominguez-Gutierrez, M. Compostella +1
The analysis of defects and defect dynamics in crystalline materials is important for fundamental science and for a wide range of applied engineering. With increasing system size t…