Related papers: Self-consistent potential correction for charged p…
Energetics and quantized conductance in jellium modeled nanowires are investigated using the local density functional based shell correction method, extending our previous study of uniform in shape wires [C. Yannouleas and U. Landman, J.…
This work investigates two physics-based models that simulate the non-linear partial differential algebraic equations describing an electric double layer supercapacitor. In one model the linear dependence between electrolyte concentration…
The study deals with a minimal energy problem in the presence of an external field over noncompact classes of vector measures of infinite dimension in a locally compact space. The components are positive measures (charges) satisfying…
Excited-state calculations, notably for quasiparticle band structures, are nowadays routinely performed within the GW approximation for the electronic self-energy. Nevertheless, certain numerical approximations and simplifications are still…
Nanoparticles in solution acquire charge through dissociation or association of surface groups. Thus, a proper description of their electrostatic interactions requires the use of charge-regulating boundary conditions rather than the…
Spontaneous symmetry breaking (SSB) occurs when modes of asymmetric profile appear in a symmetric, double-well potential, due to the nonlinearity of the potential exceeding a critical value. In this study, we examine SSB in a periodic…
We study the one-loop corrections to the $Zb\bar{b}$ vertex in extensions of the Standard Model with arbitrary numbers of scalar doublets, neutral scalar singlets, and charged scalar singlets. Starting with a general parameterization of…
A novel dielectric scheme is proposed for strongly coupled electron liquids that handles quantum mechanical effects beyond the random phase approximation level and treats electronic correlations within the integral equation theory of…
We present the method of the self-consistent calculation of thermodynamical and correlation functions. This approach is based on the GRPA (generalized random phase approximation) scheme with the inclusion of the mean field corrections.…
A novel energy minimization formulation of electrostatics that allows computation of the electrostatic energy and forces to any desired accuracy in a system with arbitrary dielectric properties is presented. An integral equation for the…
The exact-exchange (EXX) potential, which is obtained by solving the optimized-effective potential (OEP) equation, is compared to various approximate semilocal exchange potentials for a set of selected solids (C, Si, BN, MgO, Cu$_{2}$O, and…
Numerical aspects are investigated in ultra-large-scale electronic structure calculation. Accuracy control methods in process (molecular-dynamics) calculation are focused. Flexible control methods are proposed so as to control variational…
We propose a modified Poisson-Nernst-Planck (PNP) model to investigate charge transport in electrolytes of inhomogeneous dielectric environment. The model includes the ionic polarization due to the dielectric inhomogeneity and the ion-ion…
We propose a computationally lean, two-stage approach that reliably predicts self-assembly behavior of complex charged molecules on a metallic surfaces under electrochemical conditions. Stage one uses ab initio simulations to provide…
A linear scaling method for calculation of the static {\em ab inito} response within self-consistent field theory is developed and applied to calculation of the static electric polarizability. The method is based on density matrix…
Quantum periodic cluster methods for strongly correlated electron systems are reformulated and developed. The reformulation and development are based on a canonical transformation which periodizes the fermions in the cluster space. The…
The self-energy screening correction is evaluated in a model in which the effect of the screening electron is represented as a first-order perturbation of the self energy by an effective potential. The effective potential is the Coulomb…
With the Higgs mass now measured at the sub-percent level, the potential metastability of the electroweak vacuum of the Standard Model (SM) motivates renewed study of false vacuum decay in quantum field theory. In this note, we describe an…
Bound, strange, neutral superheavy nuclei, stable against strong decay, may exist. A model effective field theory calculation of the surface energy and density of such systems is carried out assuming vector meson couplings to conserved…
Molecular-scale diodes made from self-assembled monolayers (SAMs) could complement silicon-based technologies with smaller, cheaper, and more versatile devices. However, advancement of this emerging technology is limited by insufficient…