density functional theoryopen‐shelltransition metal chemistryThe accurate description of open-shell molecules, in particular of transition metal complexes and clusters, is still an important challenge for quantum chemistry. Although density-functional theory (DFT) is widely applied in this area, the ...
Coordinate scaling of each spin density separately is considered in spin density functional theory. A virial theorem relates the spin-scaled correlation energy to the spin-scaled correlation potentials. An adiabatic connection formula expresses energies at different spin interaction strengths in terms of ...
density-functionaltheory(SDFT)[4,5,6,7,8,9],where thefundamentalvariableisthe4-density{n(r),m(r)}, whichcouplestothe4-potential{v(r),B(r)}. UsingtheRayleigh-Ritzvariationalprinciple,onecan provethatagivenphysical4-densityuniquelydetermines theground-statewavefunctionΨ 0 (apartfromtrivial phase...
Spin Density Functional Theory for Superconductors II. : Application and Comparison to Eliashberg Theory.Linscheid, aSanna, aGross, E K U
It has been known for some time that the exchange-correlation potential in time- dependent density-functional theory is an intrinsically nonlocal functional of the density as soon as one goes beyond the adiabatic approximation. In this paper we show that a much more severe nonlocality problem, wi...
Density Functional Theory (DFT) for open-shell molecules: Spin calculationsKarlsruhe Institute of TechnologyInternational Journal of Quantum Chemistry
This originates from the highest spin density at the 5'-position of the HT dimer and the low probability of the HH coupling due to the steric hindrance between thiophene ring and phenyl group.Shinji AndoMitsuru UedaSynthetic MetalsAndo, S.; Ueda, M. Density functional theory calculations of ...
Using density-functional theory, we investigate the electronic, magnetic, and hyperfine-interaction properties of the 112-type iron-pnictide compoundEuFeAs2, which is isostructural to the high-temperature iron-based superconductorCa1−xLaxFeAs2. We show that the band structure ofEuFeAs2is similar...
A systematic comparative study has been performed to better understand DFT+U (density functional theory + U) method. We examine the effect of choosing different double counting and exchange-correlation functionals. The calculated energy distribution and the Hund-J dependence of potential profile fo...
Modern extensions of density functional theory such as the density functional theory plus U and the density functional theory plus dynamical mean field theory require choices, including selection of variable (charge vs spin density) for the density functional and specification of the correlated subspace...