Striking the right balance of encoding electron correlation in the Hamiltonian and wavefunction ansatz

This article is licensed under aCreative Commons Attribution-NonCommercial 3.0 Unported Licence.Kalman Szenes, Maximilian Moerchen, Paul Fischill, Markus Reiher Multi-configurational electronic structure theory delivers the most versatile approximations to many-electron wavefunctions, flexible enough to deal with all sorts of transformations, ranging from electronic excitations, to open-shell molecules and chemical... The content of this RSS Feed (c) The Royal Society of Chemistry

Source: RSC - Faraday Discuss. latest articles - May 4, 2024 Category: Chemistry Authors: Kalman Szenes Source Type: research