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
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
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
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
Kinetic theory derivation of exchange-correlation in quantum plasma hydrodynamics
Sign Up to like & getrecommendations! Published in 2019 at "Plasma Physics and Controlled Fusion"
DOI: 10.1088/1361-6587/aaffe1
Abstract: A quantum kinetic equation containing exchange-correlation described by an effective potential is derived, in a non-relativistic electrostatic quantum plasma. The velocity moments of the kinetic equation produce quantum fluid equations modified by the exchange-correlation potential.… read more here.
Keywords: exchange correlation; hydrodynamics; quantum; plasma ... See more keywords
Propagation of surface waves in semi-bounded quantum collisional plasmas with electron exchange-correlation effects
Sign Up to like & getrecommendations! Published in 2020 at "Physica Scripta"
DOI: 10.1088/1402-4896/ab69b8
Abstract: The propagation of surface waves in semi-bounded quantum collisional plasmas are investigated by taking into account the quantum Bohm potential, Fermi statistical pressure, electron exchange-correlation effects and collisional effects. The modified quantum hydrodynamic (QHD) model… read more here.
Keywords: electron exchange; plasmas; surface waves; surface ... See more keywords
Constraint-based wave vector and frequency dependent exchange-correlation kernel of the uniform electron gas
Sign Up to like & getrecommendations! Published in 2020 at "Physical Review B"
DOI: 10.1103/physrevb.101.245135
Abstract: According to time-dependent density functional theory, the exact exchange-correlation kernel f$_{xc}$(n, q, $\omega$) determines not only the ground-state energy but also the excited-state energies/lifetimes and time-dependent linear density response of an electron gas of uniform… read more here.
Keywords: correlation kernel; density; electron; correlation ... See more keywords