Related papers: Self Interaction Corrected Density Functional Theo…
The description of interacting many-electron systems in external magnetic fields is considered in the framework of the optimized effective potential method extended to current-spin-density functional theory. As a case study, a…
Analytical gradients of the total energy are provided for local density and generalized-gradient hybrid approximations to generalized Kohn-Sham spin-current density functional theory (SCDFT). It is shown that gradients may be determined…
We present a generalized formulation of the Optimized Effective Potential (OEP) approach to the Self Interaction Correction (SIC) problem in Time Dependent (TD) Density Functional Theory (DFT). The formulation relies on the introduction of…
We investigate configuration-interaction (CI) calculations on a basis of molecular orbitals generated by preliminary density-functional theory (DFT) calculations. We use this CI/DFT framework to improve the modeling of core-excited states…
The presence of spin-orbit coupling or non-collinear magnetic spin states can have dramatic effects on the ground-state and spectral properties of materials, in particular on the band structure. Here, we develop non-collinear…
Defects in wide-bandgap semiconductors provide a pathway for applications in quantum information and sensing in solid state materials. The silicon vacancy in silicon carbide has recently emerged as a new candidate for optical control of…
The paper provides mathematics and physics considerations concerning a special class of electron spin manipulating structures for future Electron-Ion Collider (EIC) projects. These structures, which we call Universal Synchronous Spin…
Defects in silicon carbide are of intense and increasing interest for quantum-based applications due to this material's properties and technological maturity. We calculate the multi-particle symmetry adapted wave functions of the negatively…
[Background] Single-reference density functional theory is very successful in reproducing bulk nuclear properties like binding energies, radii, or quadrupole moments throughout the entire periodic table. Its extension to the multi-reference…
We present an extension of the spin-adapted configuration-interaction method for the computation of four electrons in a quasi two-dimensional quantum dot. By a group-theoretical decomposition of the basis set and working with relative and…
We study an interacting electron gas in a quantum wire within the Hartree-Fock random phase approximation. Vertex corrections to the electron spin polarizability due to the electronic exchange interaction are important giving rise to…
A method for increasing the accuracy of configuration interaction (CI) calculations of molecules and other electronic systems is proposed. The energy defect of a given calculation is associated with the electron pair origin of…
Multi-configurational wave functions are known to describe electronic structure across a Born-Oppenheimer surface qualitatively correct. However, for quantitative reaction energies, dynamical correlation originating from the many…
Excited electronic states of molecules and solids play a fundamental role in fields such as catalysis and electronics. In electronic structure calculations, excited states typically correspond to saddle points on the surface described by…
Density Functional Theory (DFT) sees prominent use in computational chemistry and physics, however, problems due to the self-interaction error (SIE) pose additional challenges to obtaining qualitatively correct results. An unphysical energy…
The spin density wave (SDW) state of the uniform electron gas is investigated in the exact exchange approximation of noncollinear spin density functional theory (DFT). Unlike in Hartree-Fock theory, where the uniform paramagnetic state of…
We study the mechanism of orbital/spin fluctuations due to multiorbital Coulomb interaction in iron-based superconductors, going beyond the random-phase-approximation. For this purpose, we develop a self-consistent vertex correction (SC-VC)…
Selected configuration interaction (SCI) methods, when complemented with a second-order perturbative correction, provide near full configuration interaction (FCI) quality energies with only a small fraction of the Slater determinants of the…
We introduce an integrable model of spin-polarized interacting electrons subject to a spin-conserving spin-orbit interaction. Using Bethe Ansatz and conformal field theory we calculate the exact large-time single-electron and density…
The interplay between quantum interference, electron-electron interaction (EEI), and disorder is one of the central themes of condensed matter physics. Such interplay can cause high-order magnetoconductance (MC) corrections in…