Related papers: Exchange Correlation Potentials from Full Configur…
The inclusion of nucleonic exchange energy has been a long-standing challenge for the relativistic density functional theory (RDFT) in nuclear physics. We propose an orbital-dependent relativistic Kohn-Sham density functional theory to…
For properties of interacting electron systems, Kohn-Sham (KS) theory is often favored over many-body perturbation theory (MBPT) owing to its low computational cost. However, the exact KS potential can be challenging to approximate, for…
The Ruderman-Kittel-Kasuya-Yosida (RKKY) interaction has been extensively explored in isotropic Dirac systems with linear dispersion, which typically follows an exponent decaying rate with the impurity distance $R$, i.e., $J\propto 1/R^d$…
The all-order correlation potential method of accurate atomic structure calculations for atoms with one external electron is extended to include one more class of correlation diagrams to all orders. These are the so-called ladder diagrams…
This paper develops a frequentist solution to the functional calibration problem, where the value of a calibration parameter in a computer model is allowed to vary with the value of control variables in the physical system. The need of…
The particle-hole interaction problem is longstanding within time-dependent density functional theory (TDDFT) and leads to extreme errors in the prediction of K-edge X-ray absorption spectra (XAS). We derive a linear-response formalism that…
Magnetic interactions between impurity spins play a crucial role in determining magnetic configurations in spintronic systems. Using a Green's function formalism, we investigate Ruderman-Kittel-Kasuya-Yosida (RKKY) exchange interactions…
Physical processes involving charge transfer, spin exchange, or excitation exchange often occur in conditions of resonant scattering. We show that the $s$-wave contribution can be used to obtain a good approximation for the full cross…
In approximate Kohn-Sham density-functional theory, self-interaction manifests itself as the dependence of the energy of an orbital on its fractional occupation. This unphysical behavior translates into qualitative and quantitative errors…
Selective configuration interaction methods approximate correlated molecular ground- and excited states by considering only the most relevant Slater determinants in the expansion. While a recently proposed neural-network-assisted approach…
Density functional theory (DFT) and beyond-DFT methods are often used in combination with photoelectron spectroscopy to obtain physical insights into the electronic structure of molecules and solids. The Kohn-Sham eigenvalues are not…
CrSBr is a layered van der Waals insulator with a quasi one-dimensional electronic structure and in-plane ferromagnetic order. Recent experimental work on Li-doped CrSBr reveals quasi-1D charge modulated states. In this study, we develop ab…
Key generation is a promising technique to establish symmetric keys between resource-constrained legitimate users. However, key generation suffers from low secret key rate (SKR) in harsh environments where channel randomness is limited. To…
Carrier-mediated exchange coupling, known as Ruderman-Kittel-Kasuya-Yosida (RKKY) interaction, plays a fundamental role in itinerant ferromagnetism and has great application potentials in spintronics. A recent theorem based on the…
We present a new density-functional method of the self-consistent electronic-structure calculation which does not exploit any local density approximations (LDA). We use the exchange-correlation energy which consists of the exact exchange…
We present a new paradigm for the design of exchange-correlation functionals in density-functional theory. Electron pairs are correlated explicitly by means of the recently developed second order Bethe-Goldstone equation (BGE2) approach.…
By the use of complete orthonormal sets of nonrelativistic scalar orbitals introduced by the author in previous papers the new complete orthonormal basis sets for two-and four-component spinor wave functions, and Slater spinor orbitals…
We present a kinetic-energy density-functional theory and the corresponding kinetic-energy Kohn-Sham (keKS) scheme on a lattice and show that by including more observables explicitly in a density-functional approach already simple…
Capturing the discontinuous shift by $\Delta$ in the exact exchange-correlation (xc) potential is the standard proposal for calculating the fundamental gap, $E_\mathrm{g}$, from the Kohn-Sham (KS) gap, $\varepsilon_\mathrm{g}$, within KS…
Most of the density-to-potential inversion methods developed over the years follow a general algorithm $ v_{xc}^{i+1}(\textbf{r}) = v_{xc}^{i}(\textbf{r}) + \Delta v_{xc}(\textbf{r})$, where $\Delta v_{xc}(\textbf{r}) = \frac{\delta…