99 citations · 467 across the 19 of their papers we have counts for
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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…
Optimizing Jastrow factors for the transcorrelated method
J. Philip Haupt, Seyed Mohammadreza Hosseini, Pablo Lopez Rios +3
We investigate the optimization of flexible tailored real-space Jastrow factors for use in the transcorrelated (TC) method in combination with highly accurate quantum chemistry met…
Spin-pure Stochastic-CASSCF via GUGA-FCIQMC applied to Iron Sulfur Clusters
Werner Dobrautz, Oskar Weser, Nikolay Bogdanov +2
In this work we demonstrate how to compute the one- and two-body reduced density matrices within the spin-adapted full configuration interaction quantum Monte Carlo (FCIQMC) method…
Similarity transformation of the electronic Schrödinger equation via Jastrow factorisation
Aron J. Cohen, Hongjun Luo, Kai Guther +3
By expressing the electronic wavefunction in an explicitly-correlated (Jastrow-factorised) form, a similarity-transformed effective Hamiltonian can be derived. The effective Hamilt…
Efficient Formulation of Full Configuration Interaction Quantum Monte Carlo in a Spin Eigenbasis via the Graphical Unitary Group Approach
Werner Dobrautz, Simon Smart, Ali Alavi
We provide a spin-adapted formulation of the Full Configuration Interaction Quantum Monte Carlo (FCIQMC) algorithm, based on the Graphical Unitary Group Approach (GUGA), which enab…