activity
20172026
most citedNECI: N-Electron Configuration Interaction with emphasis on state-of-the-art stochastic methods

99 citations · 467 across the 19 of their papers we have counts for

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Showing 2019Show all

2 papers · 1 filter

physics.chem-ph2019★ 66 cited

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…

physics.chem-ph2019★ 90 cited

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…