Related papers: Ionic forces and stress tensor in all-electron DFT…
The aim of this study was to check how efficient can be smoothed finite element method (FEM) for solution of the linear fracture mechanics problems. Accuracy of stress intensity factor (SIF) computation were investigated using three types…
This paper develops an enhanced finite element method for approximating a class of variational problems which exhibit the \textit{Lavrentiev gap phenomenon} in the sense that the minimum values of the energy functional have a nontrivial gap…
Si$_{y}$Ge$_{1-x-y}$(C,Sn,Pb)$_{x}$ alloys have attracted significant attention as a route to achieve a direct-gap group-IV semiconductor. Using density functional theory (DFT) - employing local density approximation and hybrid…
Excitation energies, term designations, and $g$-factors of Th, Th$^{+}$ and Th$^{2+}$ are determined using a relativistic hybrid configuration interaction (CI) + all-order approach that combines configuration interaction and linearized…
Density functional theory (DFT) has greatly expanded our ability to affordably compute and understand electronic ground states, by replacing intractable {\em ab initio} calculations by models based on paradigmatic physics from high- and…
The first aims of this work are to endorse the advent of finitely additive set functions as equilibrium states and the possibility to replace the metric entropy by an upper semi-continuous map associated to a general variational principle.…
Electron-ion interactions play a central role for the energy relaxation processes and ultra-fast structure dynamics in laser-heated matter. The accurate prediction of the electron-ion energy exchange in a transient excited two-temperature…
The present work proposes to use density-functional theory (DFT) to correct for the basis-set error of wave-function theory (WFT). One of the key ideas developed here is to define a range-separation parameter which automatically adapts to a…
We present a simple variational framework for planar elastica that enables distributed energies, such as gravitational loading or magnetic body torques, to be incorporated in a modular and unified manner. The formulation is based on…
One of the most promising techniques used for studying the electronic properties of materials is based on Density Functional Theory (DFT) approach and its extensions. DFT has been widely applied in traditional solid state physics problems…
We present an efficient computational approach to perform real-space electronic structure calculations using an adaptive higher-order finite-element discretization of Kohn-Sham density-functional theory (DFT). To this end, we develop an…
Classical density functional theory (DFT) provides an exact variational framework for determining the equilibrium properties of inhomogeneous fluids. We report a generalization of DFT to treat the non-equilibrium dynamics of classical…
We present a comparative electronic structure study using DFT and various beyond-DFT (DFT+$U$, $G_0W_0$, DFT+DMFT) methods for ferromagnetic Iron (Fe) to find better approach for describing the spectral properties of correlated magnetic…
We compute the matrix elements of the electromagnetic (EM) operator (\bar{s} F{\mu \nu} \sigma{\mu \nu} d) between kaon and pion states, using lattice QCD with maximally twisted-mass fermions and two flavors of dynamical quarks (Nf = 2).…
A set of lattice operators for the energy-momentum (EM) tensor in the Ising CFT is derived in the spin variables. Our expression works under arbitrary affine transformation both on triangular and hexagonal lattices (where the former…
We demonstrate that basis sets suitable for electronic structure calculations can be obtained from simple accuracy considerations for the hydrogenic one-electron ions $Y^{(Y-1)+}$ for $Y\in[1,Z]$, necessitating no self-consistent field…
The finite-element analysis of three-dimensional magnetostatic problems in terms of magnetic vector potential has proven to be one of the most efficient tools capable of providing the excellent quality results but becoming computationally…
The design of mixed finite element methods in linear elasticity with symmetric stress approximations has been a longstanding open problem until Arnold and Winther designed the first family of mixed finite elements where the discrete stress…
We introduce a novel computational approach for the investigation of complex correlated electron materials which makes it possible to evaluate interatomic forces and thereby determine atomic displacements and structural transformations…
We present a fully charge self-consistent implementation of dynamical mean field theory (DMFT) combined with density functional theory (DFT) for electronic structure calculations of materials with strong electronic correlations. The…