23 citations · 42 across the 5 of their papers we have counts for
4 papers · 1 filter
ElemCo.jl: A Julia package for electron-correlation methods
Daniel Kats, Charlotte Rickert, Thomas Schraivogel +3
We present ElemCo.jl, an open-source Julia package for molecular electronic structure and properties calculations with a particular emphasis on Coupled Cluster and Distinguishable…
Tensor Decomposed Distinguishable Cluster. I. Triples Decomposition
Charlotte Rickert, Denis Usvyat, Daniel Kats
We present a cost-reduced approach for the distinguishable cluster approximation to coupled cluster with singles, doubles and iterative triples (DC-CCSDT) based on a tensor decompo…
Aperiodic defects in periodic solids
Robert H. Lavroff, Daniel Kats, Lorenzo Maschio +4
To date, computational methods for modeling defects (vacancies, adsorbates, etc.) rely on periodic supercells in which the defect is far enough from its repeated image such that th…
Range-separated double-hybrid density-functional theory applied to periodic systems
Giuseppe Sansone, Bartolomeo Civalleri, Denis Usvyat +3
Quantum chemistry methods exploiting density-functional approximations for short-range electron-electron interactions and second-order M{ø}ller-Plesset (MP2) perturbation theory fo…