99 citations · 101 across the 4 of their papers we have counts for
7 papers
Ferromagnetic domains in the large- Hubbard model with a few holes: an FCIQMC study
Sujun Yun, Werner Dobrautz, Hongjun Luo +3
Two-dimensional Hubbard lattices with two or three holes are investigated as a function of in the large- limit. In the so-called Nagaoka limit (one-hole system at infinite $…
Performance of a one-parameter correlation factor for transcorrelation: the Li-Ne total energies and ionization potentials
Werner Dobrautz, Aron J. Cohen, Ali Alavi +1
In this work we investigate the performance of a recently proposed transcorrelated (TC) approach based on a single-parameter correlation factor [JCP, 154, 8, 2021] for systems invo…
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…
NECI: N-Electron Configuration Interaction with emphasis on state-of-the-art stochastic methods
Kai Guther, Robert J. Anderson, Nick S. Blunt +22
We present NECI, a state-of-the-art implementation of the Full Configuration Interaction Quantum Monte Carlo algorithm, a method based on a stochastic application of the Hamiltonia…
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…