Related papers: Density-functional theory for systems with noncoll…
Accurate modeling of spin-orbit coupling and noncollinear magnetism requires noncollinear density functionals within the two-component generalized Kohn-Sham (GKS) framework, yet constructing and implementing noncollinear functionals remains…
The accurate description of open-shell molecules, in particular of transition metal complexes and clusters, is still an important challenge for quantum chemistry. While density-functional theory (DFT) is widely applied in this area, the…
The role of the exchange-correlation potential and the exchange-correlation kernel in the calculation of excitation energues from time-dependent density functional theory is studied. Excitation energies of the He and Be atoms are…
We discuss by analytic means the theory of the high-density limit of the unpolarized two-dimensional electron liquid in the presence of Rashba or Dresselhaus spin-orbit coupling. A generalization of the ring-diagram expansion is performed.…
We apply local orbital basis density functional theory (using SIESTA) coupled with a mapping to the Anderson impurity model to estimate the Coulomb assisted or correlated hybridization between transition metal d-orbitals and ligand…
Density-functional theory requires ever better exchange-correlation (xc) functionals for the ever more precise description of many-body effects on electronic structure. Universal constraints on the xc energy are important ingredients in the…
A density-functional theory is established for inhomogeneous superfluids at finite temperature, subject to time-dependent external fields in isothermal conditions. After outlining parallelisms between a neutral superfluid and a charged…
In this work, we extend the source-free (SF) exchange correlation (XC) functional developed by Sangeeta Sharma and co-workers to plane-wave density functional theory (DFT) based on the projector augmented wave (PAW) method. This constraint…
The optimized effective potential (OEP) method allows for calculation of the local, effective single particle potential of density functional theory for explicitly orbital-dependent approximations to the exchange-correlation energy…
Based on the extended optical model approach in which the polarization potential is decomposed into direct reaction (DR) and fusion parts, simultaneous $\chi^{2}$ analyses are performed for elastic scattering and fusion cross section data…
In spin-polarized itinerant electron systems, collective spin-wave modes arise from dynamical exchange and correlation (xc) effects. We here consider spin waves in doped paramagnetic graphene with adjustable Zeeman-type band splitting. The…
The formal link between the linear combination of atomic orbitals approach to density functional theory and two-center Slater-Koster tight-binding models is used to derive an orthogonal $d$-band tight-binding model for iron with only two…
A detailed convex analysis-based formulation of density-functional theory for periodic systems in arbitrary dimensions is presented. The electron-electron interaction is taken to be of Yukawa type, harmonising with underlying function…
Kohn-Sham (KS) formalism of Density Functional Theory is modified to include the systems with strong non-dynamic electron correlation. Unlike in extended KS and broken symmetry unrestricted KS formalisms, cases of both singlet-triplet and…
In first-principles calculations, hybrid functional is often used to improve accuracy from local exchange correlation functionals. A drawback is that evaluating the hybrid functional needs significantly more computing effort. When…
Based on recent progress on fermionic exchange symmetry we propose a way to develop new functionals for reduced density matrix functional theory. For some settings with an odd number of electrons, by assuming saturation of the inequalities…
A simple and completely general representation of the exact exchange-correlation functional of density-functional theory is derived from the universal Lieb-Oxford bound, which holds for any Coulomb-interacting system. This representation…
We train a neural network as the universal exchange-correlation functional of density-functional theory that simultaneously reproduces both the exact exchange-correlation energy and potential. This functional is extremely non-local, but…
We formulate a low-energy theory for the magnetic interactions between electrons in the multi-band Hubbard model under non-equilibrium conditions determined by an external time-dependent electric field which simulates laser-induced spin…
A recently developed viewpoint on the fundamentals of density-functional theory for finite interacting spin-lattice systems that centers around the notion of degeneracy regions is presented. It allows for an entirely geometrical description…