Related papers: Exchange Correlation Potentials from Full Configur…
A scaling theory of replica symmetry breaking (RSB) in the SK-model is presented in the framework of critical phenomena for the scaling regime of small inverse RSB-orders, small temperatures, small magnetic fields, and near opposite…
State specific orbital optimized density functional theory (OO-DFT) methods like restricted open-shell Kohn-Sham (ROKS) can attain semiquantitative accuracy for predicting X-ray absorption spectra of closed-shell molecules. OO-DFT methods…
We propose exchanging the energy functionals in ground-state DFT with physically equivalent exact force expressions as a new promising route towards approximations to the exchange-correlation potential and energy. In analogy to the usual…
We study the Ruderman-Kittel-Kasuya-Yosida (RKKY) interaction between two classical magnetic impurities in one-dimensional lattice models with flat bands. As two representative examples, we pick the stub lattice and the diamond lattice at…
A recent study of Mejia-Rodriguez and Trickey [Phys. Rev. A 96, 052512 (2017)] showed that the deorbitalization procedure (replacing the exact Kohn-Sham kinetic-energy density by an approximate orbital-free expression) applied to…
Background: The nuclear many-body system is a strongly correlated quantum system, posing serious challenges for perturbative approaches starting from uncorrelated reference states. The last decade has witnessed considerable progress in the…
The set of all electronic states that can be expressed as a single Slater determinant forms a submanifold, isomorphic to the Grassmannian, of the projective Hilbert space of wave functions. We explored this fact by using tools of Riemannian…
The exact formulation of multi-configuration density-functional theory (DFT) is discussed in this work. As an alternative to range-separated methods, where electron correlation effects are split in the coordinate space, the combination of…
A general optimization framework is proposed for simultaneously transmitting and reflecting reconfigurable surfaces (STAR-RISs) with coupled phase shifts, which converges to the Karush-Kuhn-Tucker (KKT) optimal solution under some mild…
In this article, a novel analytical approach is presented for the analysis of electromagnetic (EM) scattering from radially inhomogeneous spherical structures (RISSs) based on the duality principle. According to the spherical symmetry,…
The random phase approximation (RPA) for the correlation energy functional of density functional theory has recently attracted renewed interest. Formulated in terms of the Kohn-Sham (KS) orbitals and eigenvalues, it promises to resolve some…
The band gaps, longitudinal and transverse effective masses, and deformation potentials of ScN in the rock-salt structure have been calculated employing G0W0-quasiparticle calculations using exact-exchange Kohn-Sham density functional…
Kohn-Sham Density Functional Theory (KS-DFT) provides the exact ground state energy and electron density of a molecule, contingent on the as-yet-unknown universal exchange-correlation (XC) functional. Recent research has demonstrated that…
The Slater-type orbital basis with non-integer principal quantum numbers is a physically and mathematically motivated choice for molecular electronic structure calculations in both non-relativistic and relativistic theory. The…
The electronic and magnetic properties of many strongly-correlated systems are controlled by a limited number of states, located near the Fermi level and well isolated from the rest of the spectrum. This opens a formal way for combining the…
When running time-dependent density functional theory (TDDFT) calculations for real-time simulations of non-equilibrium dynamics, the user has a choice of initial Kohn-Sham state, and typically a Slater determinant is used. We explore the…
We present a microscopic theory of resonant soft x-ray scattering (RSXS) that accounts for the delocalized character of valence electrons. Unlike past approaches defined in terms of form factors for atoms or clusters, we develop a…
Quantum mechanical methods based on the density functional theory (DFT) offer a realistic possibility of first-principles design of organic donor-acceptor systems and engineered band-gap materials. This promise is contingent upon the…
Self-interaction is a fundamental flaw of practical Kohn-Sham Density Functional Theory (KS DFT) approximations responsible for numerous qualitative and even catastrophic shortcomings. Whereas self-interaction is easy to characterize in…
A new method to calculate spectroscopic properties of deformed nuclei is proposed: configuration interaction on top of projected density functional theory (CI-PDFT). The general concept of this approach is discussed in the framework of…