Related papers: A new multi-center approach to the exchange-correl…
A theoretical approach was developed for an exact numerical description of a pair of ultracold atoms interacting via a central potential that are trapped in a three-dimensional optical lattice. The coupling of center-of-mass and…
We present a relativistic correction scheme to improve the accuracy of 1s core-level binding energies calculated from Green's function theory in the $GW$ approximation, which does not add computational overhead. An element-specific…
We present numerical results of a model calculation for the 3He bilayer system, which captures the interplay between fast and slow dynamics of the different layers and incorporates an independent scale for the three body ring exchange. By…
Accurate prediction of Schottky barrier heights (SBHs) at metal-semiconductor (M-SC) interfaces is essential for understanding and optimizing charge injection in electronic and optoelectronic devices. However, first-principles calculations…
This chapter gives an introduction to qualitative and quantitative topological analyses of molecular electronic transitions. Among the possibilities for qualitatively describing how the electronic structure of a molecule is reorganized upon…
Harrison's tight-binding theory provides an excellent qualitative description of the electronic structure of the elements across the periodic table. However, the resulting band structures are in significant disagreement with those found by…
Thermal spike model (TSM) is presently a widely accepted mechanism of swift heavy ion (SHI) - matter interaction. It provides explanation to various SHI induced effects including mixing across interfaces. The model involves electron-phonon…
The one-particle exchange in the double folded model is analyzed. To this aim the Extended Thomas-Fermi approach to the one-body density matrix is used. The nucleon- nucleon force with Yukawa, Gauss and Coulomb-type form factors are…
The Alchemical Transfer Method (ATM) is herein validated against the relative binding free energies of a diverse set of protein-ligand complexes. We employed a streamlined setup workflow, a bespoke force field, and the AToM-OpenMM software…
In this paper I propose a new model for representing the formation energies of multicomponent crystalline alloys as a function of atom types. In the cases when displacements of atoms from their equilibrium positions are not large, the…
Empirically correlated density matrices of N-electron systems are investigated. Exact closed-form expressions are derived for the one- and two-electron reduced density matrices from a general pairwise correlated wave function. Approximate…
We present a general formula for the tight-binding representation of momentum matrix elements needed for calculating the conductivity based on the Kubo-Greenwood formula using atomic orbitals, which are in general not orthogonal to other…
The interatomic exchange interactions and Curie temperatures in Ni-based full Heusler alloys Ni2MnX with X=Ga, In, Sn and Sb are studied within the framework of the density-functional theory. The calculation of the exchange parameters is…
We present a controlled method for computing the exchange coupling in correlated one-dimensional electron systems based on the relation between the exchange constant and the pair-correlation function of spinless electrons. This relation is…
Using transfer-matrix method a correspondence between $2D$ classical spin systems ($2D$ Ising model and six-vertex model) and $1D$ quantum spin systems is considered. We find the transfer matrix in two limits - in a well-known…
A new method of computing multipolar exchange interaction in spin-orbit coupled systems is developed using multipolar tensor expansion of the density matrix in LDA+U electronic structure calculation. Within mean-field approximation,…
The exchange-correlation potential formalism previously introduced and applied to the one-dimensional Hubbard model has been extended to spin systems and applied to the case of the one-dimensional antiferromagnetic spin$-\frac{1}{2}$…
Atomic scale simulations at finite temperature are an ideal approach to study the thermodynamic properties of magnetic transition metals. However, the development of interatomic potentials explicitly taking into account magnetic variables…
A novel efficient method to calculate the scattering matrix (SM) of arbitrary tight-binding Hamiltonians is proposed, including cases with multiterminal structures. In particular, the SM of two kind of fundamental structures are given,…
Nucleon exchange mechanism is investigated in the central collisions of ${}^{40}$Ca + ${}^{238}$U and ${}^{48}$Ca + ${}^{238}$U systems near the quasi-fission regime in the framework of the Stochastic Mean-Field (SMF) approach. Sufficiently…