42 citations · 136 across the 8 of their papers we have counts for
8 papers · 1 filter
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…
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…
Orbital optimisation in xTC transcorrelated methods
Daniel Kats, Evelin M. C. Christlmaier, Thomas Schraivogel +1
We present a combination of the bi-orthogonal orbital optimisation framework with the recently introduced xTC version of transcorrelation. This allows us to implement non-iterative…
Two Determinant Distinguishable Cluster
Thomas Schraivogel, Daniel Kats
A two reference determinant version of the distinguishable cluster with singles and doubles (DCSD) has been developed. We have implemented the two determinant distinguishable clust…
xTC: An efficient treatment of three-body interactions in transcorrelated methods
Evelin Martine Christlmaier, Thomas Schraivogel, Pablo López Ríos +2
An efficient implementation for approximate inclusion of the three-body operator arising in transcorrelated methods via exclusion of explicit three-body components (xTC) is present…
Transcorrelated coupled cluster methods. II. Molecular systems
Thomas Schraivogel, Evelin Martine Christlmaier, Pablo López Ríos +2
We demonstrate the accuracy of ground-state energies of the transcorrelated Hamiltonian, employing sophisticated Jastrow factors obtained from variational Monte Carlo, together wit…
Density Matrix Renormalization Group for Transcorrelated Hamiltonians: Ground and Excited States in \emph{ab initio} Systems
Ke Liao, Huanchen Zhai, Evelin Martine Christlmaier +4
We present the theory of a density matrix renormalization group (DMRG) algorithm which can solve for both the ground and excited states of non-Hermitian transcorrelated Hamiltonian…
Transcorrelated coupled cluster methods
Thomas Schraivogel, Aron J. Cohen, Ali Alavi +1
Transcorrelated coupled cluster and distinguishable cluster methods are presented. The Hamiltonian is similarity transformed with a Jastrow factor in the first quantisation, which…