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

• Published in: arXiv.org
• Main Authors: Guther, Kai, Anderson, Robert J, Blunt, Nick S, Bogdanov, Nikolay A, Cleland, Deidre, Dattani, Nike, Dobrautz, Werner, Ghanem, Khaldoon, Jeszenski, Peter, Liebermann, Niklas, Giovanni Li Manni, Lozovoi, Alexander Y, Luo, Hongjun, Ma, Dongxia, Merz, Florian, Overy, Catherine, Rampp, Markus, Samanta, Pradipta K, Schwarz, Lauretta R, Shepherd, James J, Smart, Simon D, Vitale, Eugenio, Weser, Oskar, Booth, George H, Alavi, Ali
• Format: Paper Journal Article
• Language: English
• Published: Ithaca Cornell University Library, arXiv.org 26.06.2020
• Subjects: Algorithms; Computer simulation; Configuration interaction; Green's functions; Hamiltonian functions; Parallel processing; Physics - Computational Physics; Quantum chemistry; Wave functions

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 Hamiltonian matrix on a sparse sampling of the wave function. The program utilizes a very powerful parallelization and scales effi...