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A mechanism for addressing the 'decompactification problem' is proposed, which consists of balancing the vacuum energy in Scherk-Schwarzed theories against contributions coming from non- perturbative physics. Universality of threshold…
We present new atomistic models of amorphous silicon (a-Si) and hydrogenated amorphous silicon (a-Si:H) surfaces. The a-Si model included 4096 atoms and was obtained using local orbital density functional theory. By analyzing a slab model…
The weakly compressible Smoothed Particle Hydrodynamics (SPH) is known to suffer from the pressure oscillation, which would undermine the simulation stability and accuracy. To address this issue, we propose a generalized density dissipation…
Considering increasing distributed energy resources and responsive loads in smart grid, this paper proposes a stochastic simulation approach for stability analysis of a power system having stochastic loads. The proposed approach solves a…
A new reference state for density functional theory, termed the independent atom ansatz, is introduced in this work. This ansatz allows for the exact representation of electron density in terms of non-interacting, atom-localized orbitals.…
We investigate the electrostatics of a partially formed, charged spherical shell in a salt solution. We solve the problem numerically at the Poisson-Boltzmann level and analytically in the Debye-Huckel regime. From the results on energetics…
Standard solar models (SSM) constructed in accord with low metal abundances disagree with the seismically inferred results. We constructed rotating solar models with low metal abundances that included enhanced settling and convection…
One of the major shortcomings of discrete element modelling (DEM) is the computational cost required when the number of particles is huge, especially for fine powders and/or industry scale simulations. This study investigates the scaling of…
It is well known that the classical energetically consistent micropolar model has limits in simulating the frequency band structure of packed granular materials (see Merkel et al., 2011). It is here shown that if a standard continualization…
We study the static linear response in spherical Thomas-Fermi systems deriving a simple diferen- tial equation for general multipolar moments and associated polarizabilities. We test the equation on sodium clusters between 20 and 100 atoms…
In this study, one-dimensional systems of masses connected by springs, i.e., spring-chain systems, are investigated numerically. The average kinetic energy of chain-end particles of these systems is larger than that of other particles,…
The exchange-correlation energy in Kohn-Sham density functional theory is expressed as a functional of the electronic density and the Kohn-Sham orbitals. An alternative to Kohn-Sham theory is to express the energy as a functional of the…
We present a method to discretize the Kohn-Sham Hamiltonian matrix in the pseudopotential framework by a small set of basis functions automatically contracted from a uniform basis set such as planewaves. Each basis function is localized…
We study {{\rm C}$_{60}$} with the use of Thomas-Fermi theory. A spherical shell model is invoked to treat the nuclear potential, where the nuclear and core charges are smeared out into a shell of constant surface charge density. The…
Early work extending the Kohn-Sham theory to excited states utilized an ensemble average of the Hamiltonian considered as a functional of the corresponding average density. We propose and develop an alternative that utilizes the matrix…
Jellium model achieved great success in predicting stable clusters with closed electronic shells and zero spin. In order to explain the stability of open shell clusters, it is necessary to consider the case of non-degenerate energy levels.…
The computational study of energy storage and conversion processes calls for simulation techniques that can reproduce the electronic response of metal electrodes under electric fields. Despite recent advancements in machine-learning methods…
The Kohn-Sham (KS) system is an auxiliary system whose effective potential is unknown in most cases. It is in principle determined by the ground state density, and it has been found numerically for some low-dimensional systems by inverting…
A unified treatment of the cohesive and conducting properties of metallic nanostructures in terms of the electronic scattering matrix is developed. A simple picture of metallic nanocohesion in which conductance channels act as delocalized…
Sedimentation-diffusion equilibrium density profiles of suspensions of charge-stabilized colloids are calculated theoretically and by Monte Carlo simulation, both for a one-component model of colloidal particles interacting through pairwise…