Related papers: A Finite-field Approach for $GW$ Calculations Beyo…
This paper introduces a new weak Galerkin (WG) finite element method for second order elliptic equations on polytopal meshes. This method, called WG-FEM, is designed by using a discrete weak gradient operator applied to discontinuous…
Most currently used approximations for the one-particle Green's function G in the framework of many-body perturbation theory, such as Hedin's GW approximation or the cumulant GW+C approach, are based on a linear response approximation for…
Density functional theory (DFT) is an indispensable ab initio method in both quantum chemistry and condensed matter physics. Based on recent advancements in reduced density matrix functional theory (RDMFT), a variant of DFT that is believed…
The one--loop effective action for a slowly varying electromagnetic field is computed at finite temperature and density using a real-time formalism. We discuss the gauge invariance of the result. Corrections to the Debye mass from an…
Quasiparticle (QP) excitations are extremely important for understanding and predicting charge transfer and transport in molecules, nanostructures and extended systems. Since density functional theory (DFT) within the Kohn-Sham (KS)…
We develop a second order correction to commonly used density functional approximations (DFA) to eliminate the systematic delocalization error. The method, based on the previously developed global scaling correction (GSC), is an exact…
A new method to calculate level densities for non-interacting Fermions within the constant-spacing model with a finite number of states is developed. We show that asymptotically (for large numbers of particles or holes) the densities have…
The finite element simulation of dynamic wetting phenomena, requiring the computation of flow in a domain confined by intersecting a liquid-fluid free surface and a liquid-solid interface, with the three-phase contact line moving across the…
In micromagnetic simulations, the demagnetization field is by far the computationally most expensive field component and often a limiting factor in large multilayer systems. We present an exact method to calculate the demagnetization field…
The auxiliary field method is a technique to obtain approximate closed formulae for the solutions of both nonrelativistic and semirelativistic eigenequations in quantum mechanics. For a many-body Hamiltonian describing identical particles,…
A thermodynamically consistent phase-field model is introduced for simulating motion and shape transformation of vesicles under flow conditions. In particular, a general slip boundary condition is used to describe the interaction between…
We present a convergence result for the finite volume method applied to a particular phase field problem suitable for simulation of pure substance solidification. The model consists of the heat equation and the phase field equation with a…
Efficient hybrid DFT simulations of solid state materials would be extremely beneficial for computational chemistry and materials science, but is presently bottlenecked by difficulties in computing Hartree-Fock (HF) exchange with plane wave…
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…
A quantum field theoretic formulation of the dynamics of the Contact Process on a regular graph of degree z is introduced. A perturbative calculation in powers of 1/z of the effective potential for the density of particles phi(t) and an…
We apply the Glasgow method for lattice QCD at finite chemical potential to a schematic random matrix model (RMM). In this method the zeros of the partition function are obtained by averaging the coefficients of its expansion in powers of…
A recently developed technique for the determination of the density of partition function zeroes using data coming from finite-size systems is extended to deal with cases where the zeroes are not restricted to a curve in the complex plane…
For Hill's equation on [0,infinity) we prove new characterizations of the spectral function rho(lambda) and the spectral density function f(lambda) based on analysis involving a companion system of first order differential equations in…
In this work we give a comprehensive derivation of an exact and numerically feasible method to perform ab-initio calculations of quantum particles interacting with a quantized electromagnetic field. We present a hierachy of…
Simulation of warm dense matter requires computational methods that capture both quantum and classical behavior efficiently under high-temperature, high-density conditions. Currently, density functional theory molecular dynamics is used to…