Extended N‐centered ensemble density functional theory of double electronic excitations
Sign Up to like & getrecommendations! Published in 2024 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.27387
Abstract: A recent work (arXiv:2401.04685) has merged N‐centered ensembles of neutral and charged electronic ground states with ensembles of neutral ground and excited states, thus providing a general and in‐principle exact (so‐called extended N‐centered) ensemble density… read more here.
Keywords: centered ensemble; extended centered; ensemble density; density ... See more keywords
Direct Nonadiabatic Dynamics by Mixed Quantum-Classical Formalism Connected with Ensemble Density Functional Theory Method: Application to trans-Penta-2,4-dieniminium Cation.
Sign Up to like & getrecommendations! Published in 2018 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.8b00217
Abstract: In this work, a direct mixed quantum-classical dynamics approach is presented, which combines two new computational methodologies. The nuclear dynamics is solved by the decoherence-induced surface hopping based on the exact factorization (DISH-XF) method, which… read more here.
Keywords: density functional; theory; ensemble density; quantum classical ... See more keywords
Ensemble density functional perturbation theory: Spatial dispersion in metals
Sign Up to like & getrecommendations! Published in 2024 at "Physical Review B"
DOI: 10.1103/physrevb.109.245116
Abstract: We present a first-principles methodology, within the context of linear-response theory, that greatly facilitates the perturbative study of physical properties of metallic crystals. Our approach builds on ensemble density-functional theory [Phys. Rev. Lett. 79, 1337… read more here.
Keywords: methodology; functional perturbation; ensemble density; theory ... See more keywords
Hartree and Exchange in Ensemble Density Functional Theory: Avoiding the Nonuniqueness Disaster.
Sign Up to like & getrecommendations! Published in 2017 at "Physical review letters"
DOI: 10.1103/physrevlett.119.243001
Abstract: Ensemble density functional theory is a promising method for the efficient and accurate calculation of excitations of quantum systems, at least if useful functionals can be developed to broaden its domain of practical applicability. Here,… read more here.
Keywords: exchange ensemble; density functional; hartree exchange; ensemble density ... See more keywords