Related papers: Spin-state Gaps and Self-Interaction-Corrected Den…
Semilocal density functionals for the exchange-correlation energy are needed for large electronic systems. The Tao-Perdew-Staroverov-Scuseria (TPSS) meta-generalized gradient approximation (meta-GGA) is semilocal and usefully accurate, but…
We investigate from a practitioner's point of view the computation of the ionization potential (IP) within density functional theory (DFT). DFT with (semi-)local energy-density functionals is plagued by a self-interaction error which…
We theoretically investigate excitation properties in the pseudogap regime of a trapped Fermi gas. Using a combined $T$-matrix theory with the local density approximation, we calculate strong-coupling corrections to single-particle local…
The self-interaction corrected local spin density (SIC-LSD) formalism and the standard GGA treatment of the exchange-correlation energy have been applied to study the collapse of the magnetic moment of Fe impurities in MgO. The system…
Quantum entanglement between the spin states of a metal centre and radical ligands is suggested in an iron(II) [Fe(dipyvd)$_2$]$^{2+}$ compound (dipyvd = 1-isopropyl-3,5-dipyridil-6-oxoverdazyl). Wavefunction \textit{ab initio} (Difference…
We performed density functional calculations to estimate the formation energies of intermetallic alloys. We used two semilocal approximations, the generalized gradient approximation (GGA) by Perdew-Burke-Ernzerhof (PBE) and the strongly…
This work is a sequel to our work "The Spin Density Matrix I: General Theory and Exact Master Equations" (eprint arXiv:0708.0644 [cond-mat]). Here we compare pure- and pseudo-spin dynamics using as an example a system of two quantum dots, a…
The implementation of an efficient self-consistent field (SCF) method including both scalar relativistic effects and spin-orbit interaction in density functional theory (DFT) is presented. We make use of Gaussian-type orbitals (GTOs) and…
The local density approximation (LDA) is the central technical tool in the modeling of quantum gases in trapping potentials. It consists in treating the gas as an assembly of independent mesoscopic fluid cells at equilibrium with a local…
XYG3-type doubly hybrid approximations (xDH) have gained a widespread recognition for their accuracy in describing a diverse range of chemical and physical interactions. However, a recent study (J. Phys. Chem. 2021, 12, 800-807) has…
We unify the Perdew-Zunger self-interaction correction (PZSIC) to approximate density functional theory (DFT), the Hubbard correction DFT+U, and Rung 3.5 functionals within the Adiabatic Projection formalism. We modify the Kohn-Sham…
We have calculated the exchange, correlation, and total electronic energy of a realistic InAs self-assembled quantum dot embedded in a GaAs matrix as a function of the number of electrons in the dot. The many-body interactions have been…
Quasi-one-dimensional spin-Peierls and spin-ladder systems are characterized by a gap in the spin-excitation spectrum, which can be modeled at low energies by that of Dirac fermions with a mass. In the presence of disorder these systems can…
The two-species cold atomic Fermi gas with attractive short-range interactions in two spatial dimensions undergoes a Bardeen-Cooper-Schrieffer (BCS) to a Bose-Einstein Condensate (BEC) crossover as a function of $\ln (k_F a)$, where $a$ is…
A widely used approximation to the exchange-correlation functional in density functional theory is the local density approximation (LDA), typically derived from the properties of the homogeneous electron gas (HEG). We previously introduced…
The electronic structures of Mn-doped zincblende GaAs and wurtzite GaN are calculated using both standard local-density functional theory (LSDA), and a novel pseudopotential self-interaction-corrected approach (pseudo-SIC), able to account…
We develop a theory of the local density of states (LDOS) of disordered superconductors, employing the non-linear sigma-model formalism and the renormalization-group framework. The theory takes into account the interplay of disorder and…
We present a novel loss formulation for efficient learning of complex dynamics from governing physics, typically described by partial differential equations (PDEs), using physics-informed neural networks (PINNs). In our experiments,…
The reliable prediction of optical and fundamental gaps of finite size systems using density functional theory requires to account for the potential self-interaction error, which is notorious for degrading the description of charge transfer…
Standard approximations for the exchange-correlation (XC) functional in Kohn-Sham density functional theory (KS-DFT) typically lead to unacceptably large errors when applied to strongly-correlated electronic systems. Partition-DFT (PDFT) is…