Related papers: Orbital-dependent second-order scaled-opposite-spi…
An energy functional for orbital based $O(N)$ calculations is proposed, which depends on a number of non orthogonal, localized orbitals larger than the number of occupied states in the system, and on a parameter, the electronic chemical…
A strongly spin-orbital coupled systems could be in a magnetic ordered phase at zero field. However, a Zeeman field could drive it into different quantum or topological phases. In this work, starting from general symmetry principle, we…
A detailed investigation of the scaling properties of the fully finite ${\cal O}(n)$ systems with long-range interaction, decaying algebraically with the interparticle distance $r$ like $r^{-d-\sigma}$, below their upper critical dimension…
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…
We study extremal correlation functions of chiral primary operators in the large-N SU(N) ${\cal N} = 2$ superconformal QCD theory and present new results based on supersymmetric localization. We discuss extensively the basis-independent…
Spin-current density functional theory (SCDFT) is a formally exact framework designed to handle the treatment of interacting many-electron systems including spin-orbit coupling at the level of the Pauli equation. In practice, robust and…
The random phase approximation (RPA) systematically overestimates the magnitude of the correlation energy and generally underestimates cohesive energies. This originates in part from the complete lack of exchange terms, which would…
We study in detail the flavor-non-singlet component of polarized structure functions in the framework of a consistent and complete next-to-leading order (${\cal O}(\alpha_s))$ analysis. In this context, we discuss some important features of…
Using the optimized effective potential method in conjunction with the semi-analytical approximation due to Krieger, Li and Iafrate, we have performed fully self-consistent exact exchange-only density-functional calculations for diatomic…
We describe theoretically the process of multi-beam reflection in a two-dimensional electron system with a lateral potential barrier. Due to spin-orbital interaction, the reflection process leads to the formation of three beams with…
The use of two low cost methods for the prediction of the inner-shells contribution to the correlation energy is analyzed. The Spin-Component-Scaled second order M{\o}ller-Plesset perturbation theory (SCS-MP2) was reparameterized for the…
A rigorous derivation of the density functional in the Hohenberg-Kohn theory is presented. With no assumption regarding the magnitude of the electric coupling constant $e^2$ (or correlation), this work provides a firm basis for…
We introduce new correlation consistent effective core potentials (ccECPs) for the elements I, Te, Bi, Ag, Au, Pd, Ir, Mo, and W with $4d$, $5d$, $6s$ and $6p$ valence spaces. These ccECPs are given as a sum of spin-orbit averaged…
Spin-orbit coupling (SOC) plays an important role in determining the structural and electronic properties of recently proposed two-dimensional planar pentagonal materials. In this work, density functional theory calculations are employed to…
The general procedure underlying Hartree-Fock and Kohn-Sham density functional theory calculations consists in optimizing orbitals for a self-consistent solution of the Roothaan-Hall equations in an iterative process. It is often ignored…
A rigorous derivation of the density functional via the effective action in the Hohenberg-Kohn theory is outlined. Using the auxiliary field method, in which the electric coupling constant $e^2$ need not be small, we show that the loop…
The implementation of the orbital minimization method (OMM) for solving the self-consistent Kohn-Sham (KS) problem for electronic structure calculations in a basis of non-orthogonal numerical atomic orbitals of finite-range is reported. We…
The renormalization group and operator product expansion are applied to the model of a passive scalar quantity advected by the Gaussian self-similar velocity field with finite, and not small, correlation time. The inertial-range energy…
We use an effective field theory (EFT) approach to calculate the next to leading order (NLO) gravitational spin-orbit interaction between two spinning compact objects. The NLO spin-orbit interaction provides the most computationally complex…
We calculate the two-particle irreducible (2PI) effective potential of the O(N) linear sigma model in 1+1 dimensions. The approximations we use are the next-to-leading order of a 1/N expansion (for arbitrary N) and a kind of "resummed loop…