Related papers: Hybrid Basis Scheme for computing Electrostatic fi…
Phase field modelling offers an extremely general framework to predict microstructural evolutions in complex systems. However, its computational implementation requires a discretisation scheme with a grid spacing small enough to preserve…
We study the approximability of computing the partition function for ferromagnetic two-state spin systems. The remarkable algorithm by Jerrum and Sinclair showed that there is a fully polynomial-time randomized approximation scheme (FPRAS)…
This letter describes a method for obtaining an explicit expression for the electrostatic energy of a charged elliptical infinitely thin disc. The charge distribution is assumed to be polynomial. Such explicit values for this energy are…
We present an approach to accelerate real-space electronic structure methods several fold, without loss of accuracy, by reducing the dimension of the discrete eigenproblem that must be solved. To accomplish this, we construct an efficient,…
We present a novel numerical method for solving the elliptic partial differential equation problem for the electrostatic potential with piecewise constant conductivity. We employ an integral equation approach for which we derive a system of…
A simple method of variational calculations of the electronic structure of a two-electron atom/ion, primarily near the nucleus, is proposed. The method as a whole consists of a standard solution of a generalized matrix eigenvalue equation,…
We propose a multiconfigurational hybrid density-functional theory which rigorously combines a multiconfiguration self-consistent-field calculation with a density-functional approximation based on a linear decomposition of the…
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…
Performing high accuracy hybrid functional calculations for condensed matter systems containing a large number of atoms is at present computationally very demanding - when not out of reach - if high quality basis sets are used. We present a…
Aims. Linear magnetohydrostatic (MHS) models of solar magnetic fields balance plasma pressure gradients, gravity and Lorentz forces where the current density is composed of a linear force-free component and a cross-field component that…
Gibbs states are a natural model of quantum matter at thermal equilibrium. We investigate the role of external fields in shaping the entanglement structure and computational complexity of high-temperature Gibbs states. External fields can…
We introduce a novel numerical method, named the Robin Hood method, of solving electrostatic problems. The approach of the method is closest to the boundary element methods, although significant conceptual differences exist with respect to…
We study the geometric particle-in-cell methods for an electrostatic hybrid plasma model. In this model, ions are described by the fully kinetic equations, electron density is determined by the Boltzmann relation, and space-charge effects…
Quasi-equilibrium approximation is a widely used closure approximation approach for model reduction with applications in complex fluids, materials science, etc. It is based on the maximum entropy principle and leads to thermodynamically…
The method of effective interaction, traditionally used in the framework of an harmonic oscillator basis, is applied to the hyperspherical formalism of few-body nuclei (A=3-6). The separation of the hyperradial part leads to a state…
Increasing attention has been focused on the invisibility cloak due to its novel concept for manipulation of physical field. However, it is usually realized by single scheme (namely passive or active scheme) and limited in a single field.…
We propose a numerical technique for calculating effective actions of electromagnetic backgrounds based on the worldline formalism. As a conceptually simple example, we consider scalar electrodynamics in three dimensions to one-loop order.…
We present in this paper a spectrally accurate numerical method for computing the spherical/vector spherical harmonic expansion of a function/vector field with given (elemental) nodal values on a spherical surface. Built upon suitable…
We present a numerical implementation of the infinite-range exterior complex scaling (irECS) [Phys. Rev. A 81, 053845 (2010)] as an efficient absorbing boundary to the time-dependent complete-active-space self-consistent field (TD-CASSCF)…
This contribution presents a hierarchical multigrid approach for the solution of large-scale finite cell problems on both uniform grids and multi-level hp-discretizations. The proposed scheme leverages the hierarchical nature of the basis…