Related papers: Large scale ab-initio simulations of dislocations

Ultra-fast electronic phenomena originating from finite temperature, such as nonlinear optical excitation, can be simulated with high fidelity via real-time time dependent density functional theory (rt-TDDFT) calculations with hybrid…

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…

This paper gives a summary of basic concepts of density-functional theory (DFT) and its use in state-of-the-art computations of complex processes in condensed matter physics and materials science. In particular we discuss how microscopic…

We present a methodology for the investigation of dislocation energetics in segregated alloys based on Monte Carlo simulations which equilibrate the topology and composition of the dislocation core and its surroundings. An…

Energy functionals serve as the basis for different models and methods in quantum and classical many-particle physics. Arguably, one of the most successful and widely used approaches in material science at both ambient and extreme…

Recently, thermally-assisted-occupation density functional theory (TAO-DFT) [J.-D. Chai, J. Chem. Phys. 136, 154104 (2012)] has been demonstrated to be an efficient and accurate electronic structure method for studying the ground-state…

Advancements in modern semiconductor devices increasingly depend on the utilization of amorphous materials and the reduction of material thickness, pushing the boundaries of their physical capabilities. The mechanical properties of these…

In dislocation dynamics (DD) simulations, the most computationally intensive step is the evaluation of the elastic interaction forces among dislocation ensembles. Because the pair-wise interaction between dislocations is long-range, this…

Ab initio calculations in bcc iron show that a <111> screw dislocation induces a short-range dilatation field in addition to the Volterra elastic field. This core field is modeled in anisotropic elastic theory using force dipoles. The…

The stress fields of dislocations predicted by classical elasticity are known to be unrealistically large approaching the dislocation core, due to the singular nature of the theory. While in many cases this is remedied with the…

Density functional theory (DFT) has emerged as one of the most versatile and lucrative approaches in electronic structure calculations of many-electron systems in past four decades. Here we give an account of the development of a…

We have developed a method that can analyze large random grain boundary (GB) models with the accuracy of density functional theory (DFT) calculations using active learning. It is assumed that the atomic energy is represented by the linear…

Two-dimensional mixtures of dipolar colloidal particles with different dipole moments exhibit extremely rich self-assembly behaviour and are relevant to a wide range of experimental systems, including charged and super-paramagnetic colloids…

The marriage of density functional theory (DFT) and deep learning methods has the potential to revolutionize modern computational materials science. Here we develop a deep neural network approach to represent DFT Hamiltonian (DeepH) of…

Plastic deformation of most crystalline materials is due to the motion of lattice dislocations. Therefore, the simulation of the interaction and dynamics of these defects has become state-of-the-art method to study work hardening, size…

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…

We present a simplified density functional theory (DFT) method to com- pute vertical electron and hole attachment energies to frontier orbitals of molecules absorbed on insulating films supported by a metal substrate. The adsorbate and the…

The interplay of electronic and nuclear degrees of freedom presents an outstanding problem in condensed matter physics and chemistry. Computational challenges arise especially for large systems, long time scales, in nonequilibrium, or in…

We present an implementation of time-dependent density-functional theory (TDDFT) in the linear response formalism enabling the calculation of low energy optical absorption spectra for large molecules and nanostructures. The method avoids…

A new approach for characterizing the dislocation microstructure obtained from atomistic simulations is introduced, which relies on converting properties of discrete lines to continuous data. This data is represented by a number of density…