Modern Approaches to Exact Diagonalization and Selected Configuration Interaction with the Adaptive Sampling CI Method - Tubman, Norm M; Freeman, C. Daniel; Levine, Daniel S; Hait, Diptarka; Head-Gordon, Martin; Whaley, K. Birgitta (Journal of chemical theory and computation, 2020)
Keywords: Adaptive algorithms; Adaptive sampling; Algorithms; Classification; Computer simulation; Configuration interaction; Determinants; Hamiltonian functions; Hamiltonians; Hash based algorithms; INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Masking; Mathematical analysis; Matrix algebra; Matrix elements; Matrix methods; Multiplication; Perturbation theory; Search algorithms; Sorting algorithms; Wave function