Related papers: Frontier Orbitals and Quasiparticle Energy Levels …
A master equation describing the evolution of averaged molecular state occupancies in molecular systems where alternation of molecular energy levels is caused by discrete dichotomous and trichotomous stochastic fields, is derived. This…
We calculate the quasiparticle effective mass for the electron gas in two and three dimensions in the metallic region. We employ the single particle scattering potential coming from the Sj\"{o}lander-Stott theory and enforce the Friedel sum…
We present a new first-principles linear-response theory of changes due to perturbations in the quasiparticle self-energy operator within the $GW$ method. This approach, named $GW$ perturbation theory ($GW$PT), is applied to calculate the…
The physical properties of plutonium and plutonium-based intermetallic compounds are extremely sensitive to temperature, pressure, and chemical alloying. A celebrated example is the high-temperature $\delta$ phase plutonium, which can be…
Transition metal oxides belong to a genre of quantum materials essential for the exploration of theoretical methods for quantifying electronic correlation. Finding an efficient and accurate first principles method for the assertion of such…
We report quasiparticle-energy calculations of the electronic bandstructure as measured by valence-band photoemission for selected II-VI compounds and group-III-nitrides. By applying GW as perturbation to the ground state of the fictitious,…
We report on a many-electron wavefunction theory study for the reaction energetics of hydrogen dissociation on the Si(100) surface. We demonstrate that quantum chemical wavefunction based methods using periodic boundary conditions can…
We present a novel hybrid quantum/classical (QM/MM) approach to the calculation of charged excitations in molecular solids based on the many-body Green's function $GW$ formalism. Molecules described at the $GW$ level are embedded into the…
Using a mean-field theory, we study the possible existence of a spin-triplet intersubband exciton liquid ground state in semiconductor quantum well systems as a function of the electronic density and the strength of the intersubband Coulomb…
Random first order transition theory is used to determine the role of attractive and repulsive interactions in the dynamics of supercooled liquids. Self-consistent phonon theory, an approximate mean field treatment consistent with random…
Near-equatorial great enhancements of the quasi-trapped >30 keV electrons at low-altitudes are studied during strong geomagnetic storms. We have found that the transient phenomenon often began at the morning and was capable to live several…
We address the issue of determining an effective two-body interaction for mean-field calculations of energies of many-body systems. We show that the effective interaction is proportional to the phase shift, and demonstrate this result in…
We present a method for computing the flux of energy through a closed surface containing a gravitating system. This method, which is based on the quasilocal formalism of Brown and York, is illustrated by two applications: a calculation of…
We present a plane wave implementation of the G0W0 approximation within the projector augmented wave method code GPAW. The computed band gaps of ten bulk semiconductors and insulators deviate on average by 0.2 eV (~ 5 %) from the…
We compute an approximate set of longitudinal quasiparticle modes for a hydrogen condensate as produced in the MIT experiments. An expansion in quasiparticles using a simple one-dimensional Bogoliubov picture shows however that at the high…
We show that the assumption of quasiperiodic boundary conditions (those that interpolate continuously periodic and antiperiodic conditions) in order to compute partition functions of relativistic particles in 2+1 space-time can be related…
The limitation of the Quasilinear Theory (QLT) to describe the diffusion of electrons and ions in velocity space when interacting with a spectrum of large amplitude electrostatic Langmuir, Upper and Lower hybrid waves, is analyzed. We…
Much of modern condensed matter physics is understood in terms of elementary excitations, or quasiparticles - fundamental quanta of energy and momentum. Various strongly-interacting atomic systems are successfully treated as a collection of…
The interface between the vapor and liquid phase of quadrupolar-dipolar fluids is the seat of an electric interfacial potential whose influence on ion solvation and distribution is not yet fully understood. To obtain further microscopic…
We have developed a molecular mean-field theory -- fourth-order Poisson-Nernst-Planck-Bikerman theory -- for modeling ionic and water flows in biological ion channels by treating ions and water molecules of any volume and shape with…