The performance of exchange—correlation functionals in describing electron density parameters of saddle point structures along chemical reactions
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26985
Abstract: This work is focused on evaluating the performance of exchange‐correlation functionals from density functional theory in providing descriptor values derived from the electron density of saddle point structures (transition states) in chemical reactions. The properties… read more here.
Keywords: performance exchange; correlation functionals; exchange; electron density ... See more keywords
The effects of exchange–correlation on high-frequency electrostatic surface wave in magnetized quantum plasma through a porous medium
Sign Up to like & getrecommendations! Published in 2017 at "Indian Journal of Physics"
DOI: 10.1007/s12648-017-0990-6
Abstract: In this paper the propagation of an electrostatic surface wave at the interface between a vacuum and quantum plasma through a Brinkman porous medium is studied by considering exchange–correlation effects. A general analytical expression for… read more here.
Keywords: surface; plasma; exchange correlation; electrostatic surface ... See more keywords
Comparison of performance of van der Waals-corrected exchange-correlation functionals for interlayer interaction in graphene and hexagonal boron nitride
Sign Up to like & getrecommendations! Published in 2017 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2016.11.011
Abstract: Abstract Exchange-correlation functionals with corrections for van der Waals interactions (PBE-D2, PBE-D3, PBE-D3(BJ), PBE-TS, optPBE-vdW and vdW-DF2) are tested for graphene and hexagonal boron nitride, both in the form of bulk and bilayer. The characteristics… read more here.
Keywords: van der; boron nitride; hexagonal boron; correlation functionals ... See more keywords
Assessing exchange-correlation functionals for elasticity and thermodynamics of α-ZrW2O8: A density functional perturbation theory study
Sign Up to like & getrecommendations! Published in 2018 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2018.03.025
Abstract: Abstract Elastic and thermodynamic properties of negative thermal expansion (NTE) α -ZrW 2 O 8 have been calculated using PBEsol and PBE exchange-correlation functionals within the framework of density functional perturbation theory (DFPT). Measured elastic… read more here.
Keywords: density functional; functional perturbation; thermodynamics; correlation functionals ... See more keywords
Reconstruction of Exchange-Correlation Potentials from Their Matrix Representations.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c00655
Abstract: Within a basis set of one-electron functions that form linearly independent products (LIPs), it is always possible to construct a unique local (multiplicative) real-space potential that is precisely equivalent to an arbitrary given operator. Although… read more here.
Keywords: correlation potentials; potentials matrix; basis; kohn sham ... See more keywords
Plateaus in the Potentials of Density-Functional Theory: Analytical Derivation and Useful Approximations
Sign Up to like & getrecommendations! Published in 2025 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.4c01771
Abstract: Density functional theory (DFT) is an extremely efficient and widely used method for electronic structure calculations. However, the quality of such calculations crucially depends on the quality of the approximation used for the exchange-correlation functional,… read more here.
Keywords: plateaus potentials; functional theory; theory; derivation ... See more keywords
Approximating the Shifted Hartree-Exchange-Correlation Potential in Direct Energy Kohn-Sham Theory.
Sign Up to like & getrecommendations! Published in 2018 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.7b01060
Abstract: Levy and Zahariev [Phys. Rev. Lett. 113 113002 (2014)] have proposed a new approach for performing density functional theory calculations, termed direct energy Kohn-Sham (DEKS) theory. In this approach, the electronic energy equals the sum… read more here.
Keywords: energy; kohn sham; exchange correlation; theory ... See more keywords
Accurate predictions of chemical shifts with the rSCAN and r2SCAN mGGA exchange-correlation functionals.
Sign Up to like & getrecommendations! Published in 2024 at "Faraday discussions"
DOI: 10.1039/d4fd00142g
Abstract: We benchmark the rSCAN and r2SCAN exchange-correlation functionals by comparing the Nuclear Magnetic Resonance (NMR) magnetic shieldings predicted by Density Functional Theory (DFT) to experimentally observed chemical shifts of halide and oxide inorganic compounds. Significant… read more here.
Keywords: correlation; rscan r2scan; correlation functionals; chemical shifts ... See more keywords
Magnetosonic solitons in semiconductor plasmas in the presence of quantum tunneling and exchange correlation effects
Sign Up to like & getrecommendations! Published in 2018 at "Physics of Plasmas"
DOI: 10.1063/1.4986828
Abstract: Low frequency magnetosonic wave excitations are investigated in semiconductor hole-electron plasmas. The quantum mechanical effects such as Fermi pressure, quantum tunneling, and exchange-correlation of holes and electrons in the presence of the magnetic field are… read more here.
Keywords: quantum; quantum tunneling; semiconductor; tunneling exchange ... See more keywords
Exchange-correlation potential at finite temperature
Sign Up to like & getrecommendations! Published in 2025 at "Physics of Plasmas"
DOI: 10.1063/5.0274691
Abstract: We consider various ways to calculate the exchange-correlation potential to solve the self-consistent equations of the quantum average-atom model. Two principal ways to take into account temperature in the exchange-correlation potential are considered. The first… read more here.
Keywords: correlation potential; temperature exchange; exchange correlation;
Quantum inertial Alfvén solitary waves: the effect of exchange-correlation and spin magnetization
Sign Up to like & getrecommendations! Published in 2020 at "Waves in Random and Complex Media"
DOI: 10.1080/17455030.2020.1718243
Abstract: ABSTRACTThe effect of electron exchange-correlation and spin magnetization on nonlinear inertial Alfven waves in electron-ion quantum plasma are succinctly discussed for α≡ β/2Q read more here.
Keywords: spin magnetization; correlation spin; exchange correlation; effect ... See more keywords