Geometric Direct Minimization for Low-Spin Restricted Open-Shell Hartree–Fock Theory
Sign Up to like & getrecommendations! Published in 2025 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.5c00898
Abstract: It has recently been shown that configuration state functions (CSFs) with local orbitals can provide a compact reference state for low-spin open-shell electronic structures, such as antiferromagnetic states. However, optimizing a low-spin configuration using self-consistent… read more here.
Keywords: low spin; open shell; spin restricted; fock ... See more keywords
Formulation and Implementation of the Spin-Restricted Ensemble-Referenced Kohn-Sham Method in the Context of the Density Functional Tight Binding Approach.
Sign Up to like & getrecommendations! Published in 2019 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.9b00132
Abstract: The spin-restricted ensemble-referenced Kohn-Sham (REKS) method and its state-interaction state-averaged variant (SI-SA-REKS, or SSR) provide computational platform for seamless inclusion of multireference effects into the density functional calculations. The SSR method enables an accurate calculation… read more here.
Keywords: density functional; ssr method; spin restricted; method ... See more keywords
Machine Learning Nonadiabatic Dynamics: Eliminating Phase Freedom of Nonadiabatic Couplings with the State-Intraction State-Averaged Spin-Restricted Ensemble-Referenced Kohn-Sham Approach
Sign Up to like & getrecommendations! Published in 2024 at "Journal of chemical theory and computation"
DOI: 10.48550/arxiv.2410.22801
Abstract: Excited-state molecular dynamics (ESMD) simulations near conical intersections (CIs) pose significant challenges when using machine learning potentials (MLPs). Although MLPs have gained recognition for their integration into mixed quantum-classical (MQC) methods, such as trajectory surface… read more here.
Keywords: state averaged; machine learning; spin restricted; averaged spin ... See more keywords