Related papers: First-Order Symmetry-Adapted Perturbation Theory w…
The effect of the exchange-correlation potential in ab initio electron transport calculations is investigated by constructing optimized effective potentials (OEP) using different energy functionals or the electron density from second-order…
Coupled elliptic quantum dots with different aspect ratios containing up to two electrons are studied using a model confinement potential in the presence of magnetic fields. Single and two particle Schroedinger equations are solved using…
This work builds a bridge between density functional theory (DFT) and model interpretations of Anderson's superexchange theory by constructing a $f$-$d$-$p$ model with DFT Wannier functions to enable a direct quantum many-body solution…
Spin excitation spectrum is studied in the double exchange model in the presence of disorder. Spin wave approximation is applied in the lowest order of 1/S expansion. The disorder causes anomalies in the spin excitation spectrum such as…
We propose a method for the evaluation of magnetic exchange couplings based on noncollinear spin-density functional calculations. The method employs the second derivative of the total Kohn-Sham energy of a single reference state, in…
We derive an analytical theory for two interacting electrons in a $d$--dimensional random potential. Our treatment is based on an effective random matrix Hamiltonian. After mapping the problem on a nonlinear $\sigma$ model, we exploit…
We show that the effect of disorder on a Mott-Hubbard insulator of interacting electrons produces a quantum phase transition from an antiferromagnetic to a paramagnetic phase governed by a percolation of the singly occupied weakly…
The leading-order dispersion and exchange-dispersion terms in symmetry-adapted perturbation theory (SAPT), $E^{(20)}_{\rm disp}$ and $E^{(20)}_{\rm exch-disp}$, suffer from slow convergence to the complete basis set limit. To alleviate this…
The exchange splitting $J$ of the interaction energy of the hydrogen atom with a proton is calculated using the conventional surface-integral formula $J_{\textrm{surf}}[\varphi]$, the volume-integral formula of the symmetry-adapted…
Double excitations are crucial to understanding numerous chemical, physical, and biological processes, but accurately predicting them remains a challenge. In this work, we explore the particle-particle random phase approximation (ppRPA) as…
We apply self-consistent second order perturbation theory (SCSOPT) with respect to the on-site repulsive interaction U to study the Hubbard model in two dimensions. We investigate single particle properties of the model over the entire…
We revisit the question of the contributions of two-photon exchange with $\Delta(1232)$ excitation to the electron-proton scattering in a hadronic model. Three improvements over the previous calculations are made, namely, correct vertex…
A previously proposed non-canonical coupled-perturbed Kohn-Sham density functional theory (KS-DFT)/Hartree-Fock (HF) treatment for spin-orbit coupling is here generalized to infinite periodic systems. The scalar-relativistic periodic…
The strong-coupling perturbation theory of the Hubbard model is presented and carried out to order (t/U)^5 for the one-particle Green function in arbitrary dimension. The spectral weight A(k,omega) is expressed as a Jacobi continued…
We consider two perturbative schemes to calculate excitation energies, each employing the Kohn-Sham Hamiltonian as the unperturbed system. Using accurate exchange-correlation potentials generated from essentially exact densities and their…
We study the phase diagrams and thermodynamic properties of a system of coexisting itinerant electrons and local pairs (LP), in the presence of diagonal disorder. The model considered takes into account both the charge exchange couplings,…
Motivated by the considerable importance of material properties in modern condensed matter physics research, and using techniques of the $N_{e}$ -electron systems in terms of the electron density $n_{\sigma e}\left( r\right) $ needed to…
The exact interaction energy of a many-electron system is determined by the electron pair density, which is not well-approximated in standard Kohn-Sham density functional models. Here we study the (complicated but well-defined) exact…
In order to have a better understanding of ultrafast electrical control of exchange interactions in multi-orbital systems, we study a two-orbital Hubbard model at half filling under the action of a time-periodic electric field. Using…
We report on the consequences of non-uniform exchange in magnetic systems. The quantum mechanical exchange interaction between spins is responsible for the phenomenon of magnetic order, and is generally considered to be uniform across bulk…