Related papers: A Finite-Size Supercell Correction Scheme for Char…
We present an implementation in a linear-scaling density-functional theory code of an electronic enthalpy method, which has been found to be natural and efficient for the ab initio calculation of finite systems under hydrostatic pressure.…
Highly accurate experimental structure factors of silicon are available in the literature, and these provide the ideal test for any \emph{ab initio} method for the construction of the all-electron charge density. In a recent paper [J. R.…
The framework of this article is cell motility modeling. Approximating cells as rigid spheres we take into account for both non-penetration and adhesions forces. Adhesions are modeled as a memory-like microscopic elastic forces. This leads…
We report here new electrical laws, derived from nonlinear electro-diffusion theory, about the effect of the local geometrical structure, such as curvature, on the electrical properties of a cell. We adopt the Poisson-Nernst-Planck (PNP)…
We develop a general procedure to deal with defect structures in generalized models, described by a single real scalar field, in (1,1) spacetime dimensions. The models that we consider have the standard kinetic and potential contributions…
We investigate the effects of finite size corrections on the overlap probabilities in the Generalized Random Energy Model (GREM) in two situations where replica symmetry is broken in the thermodynamic limit. Our calculations do not use…
It has been argued that for a finite two-dimensional classical Coulomb system of characteristic size $R$, in its conducting phase, as $R\to \infty $ the total free energy (times the inverse temperature $\beta$) admits an expansion of the…
The structural and electronic properties of amorphous silicon ($a$-Si) are investigated by first-principles calculations based on the density-functional theory (DFT), focusing on the intrinsic structural defects. By simulated melting and…
We study the behaviour of total-energy supercell calculations for dipolar molecules and charged clusters. Using a cutoff Coulomb interaction within the framework of a plane-wave basis set formalism, with all other aspects of the method…
Nuclear symmetry energy $E_{\rm{sym}}(\rho)$ at density $\rho$ is normally expanded or simply parameterized as a function of $\chi=(\rho-\rho_0)/3\rho_0$ in the form of $E_{\rm{sym}}(\rho)\approx…
As an anode material for lithium-ion batteries, amorphous silicon offers a significantly higher energy density than the graphite anodes currently used. Alloying reactions of lithium and silicon, however, induce large deformation and lead to…
Plane wave density functional theory codes generally assume periodicity in all three dimensions. This causes difficulties when studying charged systems, for instance energies per unit cell become infinite, and, even after being renormalised…
In this work, we present two numerical methods to approximate solutions of systems of dissipative sine-Gordon equations that arise in the study of one-dimensional, semi-infinite arrays of Josephson junctions coupled through superconducting…
We develop a rigorous error analysis for coarse-graining of defect-formation free energy. For a one-dimensional constrained atomistic system, we establish the thermodynamic limit of the defect-formation free energy and obtain explicitly the…
Energy system models based on linear programming have been growing in size with the increasing need to model renewables with high spatial and temporal detail. Larger models lead to high computational requirements. Furthermore, seemingly…
This work presents a general framework for the operationally driven optimal siting and sizing of battery energy storage systems in power transmission networks, aimed at enhancing their resource adequacy. The approach considers multi-period…
We develop a higher-order perturbation theory for large-scale structure formation involving a free-streaming hot or warm dark matter species. We focus on the case of mixed cold dark matter and massive neutrinos, although our approach is…
This work provides a self-consistent extension of the recently proposed density-based basis-set correction method for wave-function electronic-structure calculations [J. Chem. Phys. 149, 194301 (2018)]. In contrast to the previously used…
In the present work, we derive functional upper bounds for the potential error arising from finite-element boundary-element coupling formulations for a nonlinear Poisson-type transmission problem. The proposed a posteriori error estimates…
In this paper, we study the problem of shape-programming of incompressible hyperelastic shells through differential growth. The aim of the current work is to determine the growth tensor (or growth functions) that can produce the deformation…