Enormous excitonic effects in bulk, mono- and bi- layers of cuprous halides using many-body perturbation technique
Sign Up to like & getrecommendations! Published in 2017 at "Solid State Communications"
DOI: 10.1016/j.ssc.2017.08.019
Abstract: Abstract Cuprous halides (CuX with X = Cl, Br, I), intensely studied about four decades ago by experimentalists for excitons, are again drawing attention of researchers recently. Potential of cuprous halide systems for device applications… read more here.
Keywords: cuprous halides; mono layers; many body; body perturbation ... See more keywords
Many-Body Perturbation Theory with Localized Orbitals: Accounting for Localization Diagrams as Integral Dressing
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.2c00120
Abstract: We argue that the so-called localization diagrams, originating from off-diagonal Fockian elements, do not have to be dealt with explicitly in the Davidson–Kapuy many-body perturbation theory with localized orbitals but can be accounted for by… read more here.
Keywords: theory; many body; localization diagrams; body perturbation ... See more keywords
Configuration-interaction many-body perturbation theory for La ii electric-dipole transition probabilities
Sign Up to like & getrecommendations! Published in 2019 at "Physical Review A"
DOI: 10.1103/physreva.99.032507
Abstract: Accurate transition probabilities of La ii ion are calculated using configuration-interaction many-body perturbation theory with 10 adjustable parameters, seven of which are evaluated from energies of the La iii single-valence electron ion. Comparison is given… read more here.
Keywords: configuration interaction; many body; body perturbation; perturbation theory ... See more keywords
Influence of Fock exchange in combined many-body perturbation and dynamical mean field theory
Sign Up to like & getrecommendations! Published in 2017 at "Physical Review B"
DOI: 10.1103/physrevb.95.245130
Abstract: In electronic systems with long-range Coulomb interaction, the nonlocal Fock-exchange term has a band-widening effect. While this effect is included in combined many-body perturbation theory and dynamical mean field theory (DMFT) schemes, it is not… read more here.
Keywords: combined many; many body; fock exchange; dynamical mean ... See more keywords
Advantageous nearsightedness of many-body perturbation theory contrasted with Kohn-Sham density functional theory
Sign Up to like & getrecommendations! Published in 2019 at "Physical Review B"
DOI: 10.1103/physrevb.99.045129
Abstract: For properties of interacting electron systems, Kohn-Sham (KS) theory is often favored over many-body perturbation theory (MBPT) owing to its low computational cost. However, the exact KS potential can be challenging to approximate, for example… read more here.
Keywords: many body; theory; body perturbation; perturbation theory ... See more keywords
Accurate X-Ray Spectral Predictions: An Advanced Self-Consistent-Field Approach Inspired by Many-Body Perturbation Theory.
Sign Up to like & getrecommendations! Published in 2017 at "Physical review letters"
DOI: 10.1103/physrevlett.118.096402
Abstract: Constrained-occupancy delta-self-consistent-field (ΔSCF) methods and many-body perturbation theories (MBPT) are two strategies for obtaining electronic excitations from first principles. Using the two distinct approaches, we study the O 1s core excitations that have become increasingly… read more here.
Keywords: many body; body perturbation; self consistent; approach ... See more keywords