NECI: <i>N</i>-Electron Configuration Interaction with an emphasis on state-of-the-art stochastic methods
NECI: <i>N</i>-Electron Configuration Interaction with an emphasis on state-of-the-art stochastic methods
We present NECI, a state-of-the-art implementation of the Full Configuration Interaction Quantum Monte Carlo (FCIQMC) algorithm, a method based on a stochastic application of the Hamiltonian matrix on a sparse sampling of the wave function. The program utilizes a very powerful parallelization and scales efficiently to more than 24 000 …