Related papers: Spin-state Gaps and Self-Interaction-Corrected Den…
The $\vartheta$-MGGA class of density functionals is formally reformulated as Hessian-level meta-generalized gradient approximations (HL-MGGAs). In contrast to standard meta-GGAs that rely on the orbital-dependent kinetic-energy density or…
The magnetic and electronic structures of $3d$ impurity atoms from Sc to Zn in ferromagnetic body-centered cubic iron are investigated using the all-electron full-potential linearized augmented plane-wave method based on the generalized…
We derive analytical nuclear gradients for state-averaged orbital-optimized configuration interaction singles (SACIS) and its spin-projected extension (SAECIS), enabling efficient geometry optimization and minimum-energy conical…
Mesoscopic fluctuations and correlations of the local density of states are studied near metal-insulator transitions in disordered interacting electronic systems. We show that the multifractal behavior of the local density of states…
We apply a recently developed variant of the Density of States (DoS) method, the so-called Functional Fit Approach (FFA) to two different models: the SU(3) spin model and SU(3) lattice gauge theory with static color sources. Both models can…
We benchmark the ground state energies and the density profiles of atomic repulsive Fermi gases in optical lattices computed via Density Functional Theory (DFT) against the results of diffusion Monte Carlo (DMC) simulations. The main focus…
A first-principles computational method with self-consistent on-site and inter-site Hubbard functionals is able to treat local and non-local Coulomb interactions on an equal footing. To apply the method to understand solids with strong…
In this work, we investigate the local density of states (LDOS) near a magnetic impurity in single-layer FeSe superconductors. The two-orbital model with spin-orbit coupling proposed in Ref. [{\emph{Phys. Rev. Lett.} \textbf{119}, 267001…
Earlier tests show that the Tao-Perdew-Staroverov-Scuseria (TPSS) nonempirical meta-generalized gradient approximation (meta-GGA) for the exchange-correlation energy yields more accurate surface energies than the local spin density (LSD)…
We theoretically investigate a scheme to enhance spin squeezing in a two-component Bose-Einstein condensate (BEC) by utilizing the inherent mean-field dynamics of the condensate. Due to the asymmetry in the scattering lengths, the two…
We investigate the density of states (DOS) near the Fermi energy of one-dimensional spin-polarized electron systems in the quantum regime where the localization length is comparable to or larger than the inter-particle distance. The Wigner…
We study the relationship between the local density of states (LDOS) and the conductance variation $\Delta G$ in scanning-gate-microscopy experiments on mesoscopic structures as a charged tip scans above the sample surface. We present an…
We quantify the accuracy of different non-self-consistent and self-consistent spin-orbit coupling (SOC) treatments in Kohn-Sham and hybrid density-functional theory by providing a band structure benchmark set for the valence and low-lying…
To understand the amazing variety of the superconducting states of Fe-based superconductors, we analyze the multiorbital Hubbard models for LaFeAsO and LiFeAs going beyond the random-phase approximation (RPA), by calculating the vertex…
Self-consistent random phase approximation (RPA) approaches in the relativistic framework are applied to calculate the isospin symmetry-breaking corrections $\delta_c$ for the $0^+\to0^+$ superallowed transitions. It is found that the…
Motivated by the emergence of higher-order van Hove singularities (VHS) with power-law divergent density of states (DOS) ($\rho_c(\omega)=\rho_0/|\omega|^{r}$, $0<r<1$) in materials, we investigate a multichannel Kondo model involving…
Smooth, highly accurate analytical representations of Fermi-Dirac (FD) integral combinations important in free-energy density functional calculations are presented. Specific forms include those that occur in the local density approximation…
In a recent study [J. Chem. Theory Comput. 2021, 17, 1457-1468], some of us examined the accuracy of magnetizabilities calculated with density functionals representing the local density approximation (LDA), generalized gradient…
Based on exact limits and quantum Monte Carlo simulations, we obtain, at any density and spin polarization, an accurate estimate for the energy of a modified homogeneous electron gas where electrons repel each other only with a long-range…
The localized active space self consistent field (LASSCF) method factorizes a complete active space (CAS) wave function into an antisymmetrized product of localized active space wave function fragments. Correlation between fragments is then…