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

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physics.chem-ph2019

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…