The density response kernel, the Fukui function, and other response functions from the Kohn–Sham orbitals
Sign Up to like & getrecommendations! Published in 2019 at "Theoretical Chemistry Accounts"
DOI: 10.1007/s00214-019-2465-7
Abstract: AbstractA novel approach to the response theory for the Kohn–Sham formalism is presented, and it shows that the linear responses of the electron density to changes in the number of electrons and in the external… read more here.
Keywords: density response; response; kohn sham; density ... See more keywords
Nature of the excited state in lead iodide perovskite materials: Time-dependent charge density response and the role of the monovalent cation
Sign Up to like & getrecommendations! Published in 2019 at "Physical Review B"
DOI: 10.1103/physrevb.100.045203
Abstract: Charge density response is responsible for the excited-state properties of lead iodide perovskites and is related to both the light absorption properties as well as subsequent electronic and lattic ... read more here.
Keywords: excited state; lead iodide; charge density; density response ... See more keywords
Excitonic effects in time-dependent density functional theory from zeros of the density response
Sign Up to like & getrecommendations! Published in 2022 at "Physical Review B"
DOI: 10.1103/physrevb.107.165118
Abstract: We show that the analytic structure of the dynamical xc kernels of semiconductors and insulators can be sensed in terms of its poles which mark physically relevant frequencies of the system where the counter-phase motion… read more here.
Keywords: time; density response; density; time dependent ... See more keywords
Permutation-blocking path-integral Monte Carlo approach to the static density response of the warm dense electron gas.
Sign Up to like & getrecommendations! Published in 2017 at "Physical Review E"
DOI: 10.1103/physreve.96.023203
Abstract: The static density response of the uniform electron gas is of fundamental importance for numerous applications. Here we employ the recently developed ab initio permutation blocking path integral Monte Carlo (PB-PIMC) technique [T. Dornheim et… read more here.
Keywords: static density; density response; response; electron gas ... See more keywords