An approximate quantum theory of the antiferromagnetic ground state
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Magnetism and Magnetic Materials"
DOI: 10.1016/j.jmmm.2018.11.039
Abstract: Abstract The new mechanism is proposed ensuring the sustainability of spin sublattices system to the effect of mutual switching of the spins of different sublattices.Such switching destroys the ferromagnetic order in the sublattices—the effect of… read more here.
Keywords: exchange energy; mod mod; mod; state ... See more keywords
How the Exchange Energy Can Affect the Power Laws Used to Extrapolate the Coupled Cluster Correlation Energy to the Thermodynamic Limit
Sign Up to like & getrecommendations! Published in 2023 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.2c00737
Abstract: Finite size error is commonly removed from coupled cluster theory calculations by N–1 extrapolations over correlation energy calculations of different system sizes (N), where the N–1 scaling comes from the total energy rather than the… read more here.
Keywords: energy; power; exchange energy; coupled cluster ... See more keywords
Simple Modifications of the SCAN Meta-Generalized Gradient Approximation Functional.
Sign Up to like & getrecommendations! Published in 2018 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.8b00072
Abstract: We analyzed various possibilities to improve upon the SCAN meta-generalized gradient approximation density functional obeying all known properties of the exact functional that can be satisfied at this level of approximation. We examined the necessity… read more here.
Keywords: exchange energy; single orbital; density; exchange ... See more keywords