Related papers: First-Order Symmetry-Adapted Perturbation Theory w…
Defects intentionally introduced into magnetic materials often have a profound effect on the physical properties. Specifically tailored neutron spectroscopic experiments can provide detailed information on both the local exchange…
In this chapter, we provide a review of ground-state Kohn-Sham density-functional theory of electronic systems and some of its extensions, we present exact expressions and constraints for the exchange and correlation density functionals,…
We investigate the impact of radiative and atomic exchange corrections in the two-neutrino double-beta ($2\nu\beta\beta$)-decay of $^{100}$Mo. In the calculation of the exchange correction, the electron wave functions are obtained from a…
We present a variational method to calculate the exchange interactions among donor clusters in a semiconductor. Such clusters are candidates for a so-called control-qubit architecture for quantum information, where the effective exchange…
In this paper, we extend the resonant modal theory (RMT) developed previously for a metal object to an arbitrary source region consisting of metals, dielectrics, or the combination of both. The influences of dielectrics on the fields are…
Within the context of first principles techniques we present a theoretical and computational framework to quickly determine, at finite momentum, the self-consistent (longitudinal) charge response to an external perturbation, that enters the…
We examine the two-photon exchange corrections to elastic electron-proton scattering within a dispersive approach, including contributions from both Nucleon and Delta intermediate states. The dispersive analysis avoids off-shell…
The series expansion formulae are established for the one- and two-center charge densities over complete orthonormal sets of exponential type orbitals introduced by the author. Three-center overlap integrals of appearing in these relations…
A new form of two-photon exchange(TPE) effect is studied to explain the discrepancy between unpolarized and polarized experimental data in elastic $ep$ scattering. The mechanism is based on a simple idea that apart from the usual TPE…
A fully analytical approximation for the observable characteristics of many-electron atoms is developed via a complete and orthonormal hydrogen-like basis with a single-effective charge parameter for all electrons of a given atom. The basis…
Fractional occupation numbers can be used in density functional theory to create a symmetric Kohn-Sham potential, resulting in orbitals with degenerate eigenvalues. We develop the corresponding perturbation theory and apply it to a system…
We calculate the influence of dynamical exchange effects on the response properties and the static properties of a two-dimensional many-polaron gas. These effects are not manifested in the random-phase approximation which is widely used in…
The relative energies of different phases or polymorphs of molecular solids can be small, less than a kiloJoule/mol. Reliable description of such energy differences requires high quality treatment of electron correlations, typically beyond…
Exchange hole is the principle constituent in density functional theory, which can be used to accurately design exchange energy functional and range separated hybrid functionals coupled with some appropriate correlation. Recently, density…
We solve the double exchange model in the presence of arbitrary substitutional disorder by using a self consistently generated effective Hamiltonian for the spin degrees of freedom. The magnetic properties are studied through classical…
A new state specific correlation correction to configuration interaction singles (CIS) excitation energies is preseted using coupled cluster perturbation theory (CCPT). General expressions for CIS-CCPT are derived and expanded explicitly to…
Semilocal exchange-correlation functionals are the most accurate, realistic and widely used ones to describe the complex many-electron effects of two-dimensional quantum systems. Beyond local density approximation, the generalized gradient…
We present an algebraic, nondiagrammatic derivation of finite-temperature second-order many-body perturbation theory [FT-MBPT(2)], using techniques and concepts accessible to theoretical chemical physicists. We give explicit expressions not…
First-order energy dissipative schemes in time are available in literature for the Poisson-Nernst-Planck (PNP) equations, but second-order ones are still in lack. This work proposes novel second-order discretization in time and finite…
We numerically investigate the Spin Density Functional theory for superconductors (SpinSCDFT) and the approximated exchange-correlation functional, derived and presented in the preceding paper I. As a test system we employ a free electron…