58 citations · 81 across the 9 of their papers we have counts for
4 papers · 1 filter
Ab Initio Approach for Quantum Magnets with Coupled Cluster and Transcorrelation
Kristoffer Simula, Nikolay A. Bogdanov, Olle Gunnarsson +2
The nearest-neighbour exchange coupling is the simplest ingredient of model Hamiltonians used to understand magnetism in real materials. Nevertheless, its ab initio determina…
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…
Compression of virtual spaces in transcorrelated methods via singular value decomposition: application to the G2 set
Yifan Cheng, Kristoffer Simula, Johannes Hauskrecht +3
We introduce a new singular-value-decomposition-based scheme for constructing small virtual spaces out of large basis sets for transcorrelated (TC) calculations, termed SVD-TC. Thi…
An Additive Reference Correction Scheme for the Transcorrelated Method
Johannes Hauskrecht, Kristoffer Simula, Yifan Cheng +3
We introduce an additive reference correction for the transcorrelated (TC) method and its three-body mean-field approximation (xTC), to improve energy differences computed in small…