9 citations · 20 across the 14 of their papers we have counts for
7 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…
First application of the transcorrelated method to noncovalent interactions: The A24 dataset
Johannes Hauskrecht, Stephanie Lambie, Evelin Martine Corvid Christlmaier +3
We present the first application of transcorrelated (TC) coupled-cluster (CC) theory to noncovalent interactions within the xTC approximation. The method is assessed for the A24 da…
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…
Interpolative Separable Density-Fitting for Transcorrelated Hamiltonians
Ke Liao, Yifan Cheng, Werner Dobrautz +2
The transcorrelated (TC) method dramatically accelerates the convergence of correlated calculations toward the complete-basis-set (CBS) limit by folding a Jastrow correlator into t…
Full configuration interaction quantum Monte Carlo for accurate nuclear structure calculations: algorithms and calculation details
Rongzhe Hu, Furong Xu, Baishan Hu +1
Full configuration interaction quantum Monte Carlo (FCIQMC) is a stochastic many-body solver that has been widely applied to electronic, molecular, and condensed-matter systems. In…
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…
Full Configuration Interaction Quantum Monte Carlo for Accurate Nuclear Structure Calculations
Rongzhe Hu, Furong Xu, Baishan Hu +1
We introduce novel full configuration interaction quantum Monte Carlo (FCIQMC) as an accurate many-body solver for nuclear structure calculations. This stochas…