Related papers: Multilevel domain decomposition for electronic str…
Dynamical mean-field theory (DMFT) is one of the most widely used theoretical methods for electronic structure calculations, providing self-consistent solutions even in low-temperature regimes, which are exact in the limit of infinite…
Density Functional Theory (DFT) has become the quasi-standard for ab-initio simulations for a wide range of applications. While the intrinsic cubic scaling of DFT was for a long time limiting the accessible system size to some hundred…
The integration of density functional theory (DFT) with machine learning enables efficient \textit{ab initio} electronic structure calculations for ultra-large systems. In this work, we develop a transfer learning framework tailored for…
We present some relaxation and integral representation results for energy functionals in the setting of structured deformations, with special emphasis given to the case of multi-level structured deformations. In particular, we present an…
The dynamic mode decomposition (DMD) is a data-driven approach that extracts the dominant features from spatiotemporal data. In this work, we introduce sparse-mode DMD, a new variant of the optimized DMD framework that specifically…
Due to efficient scaling with electron number N, density functional theory (DFT) is widely used for studies of large molecules and solids. Restriction of an exact mean-field theory to local potential functions has recently been questioned.…
The article presents a computationally effective algorithm for calculating the multiresolution discrete Fourier transform (MrDFT). The algorithm is based on the idea of reducing the computational complexity which was introduced by Wen and…
Time-dependent density-functional theory (TDDFT) is widely used to describe electronic excitations in complex finite systems with large numbers of atoms, such as biomolecules and nanocrystals. The first part of this paper will give a simple…
This paper presents a strategy for the computation of structures with repeated patterns based on domain decomposition and block Krylov solvers. It can be seen as a special variant of the FETI method. We propose using the presence of…
In the framework of density functional theory a new formulation of electronegativity that recovers the Mulliken definition is proposed and its reliability is checked by computing electronegativity values for a large number of elements. It…
An important ingredient of any moving-mesh method for fluid-structure interaction (FSI) problems is the mesh deformation technique (MDT) used to adapt the computational mesh in the moving fluid domain. An ideal technique is computationally…
We propose a dynamical mean field approach for calculating the electronic structure of strongly correlated materials from first principles. The scheme combines the GW method with dynamical mean field theory, which enables one to treat…
We give a detailed description of a recently proposed first principles approach to the electronic structure of strongly correlated materials. The method combines the GW approximation with dynamical mean field theory. It is designed to…
In this paper, based on the overlapping domain decomposition method (DDM) proposed in \cite{Leng2015}, an one step preconditioner is proposed to solve 2D high frequency Helmholtz equation. The computation domain is decomposed in both $x$…
Extreme learning machine (ELM) is a methodology for solving partial differential equations (PDEs) using a single hidden layer feed-forward neural network. It presets the weight/bias coefficients in the hidden layer with random values, which…
We have applied the Finite Element Method to the self-consistent electronic structure calculations of molecules and solids for the first time. In this approach all the calculations are performed in "real space" and the use of non-uniform…
In the paper we address the problem of finding the most probable state of discrete Markov random field (MRF) with associative pairwise terms. Although of practical importance, this problem is known to be NP-hard in general. We propose a new…
For reliable and efficient inclusion of electron-electron correlation effects in nanosystems we propose a combined density-functional-theory/nonhomogeneous dynamical-mean-field-theory (DFT + DMFT) approach which employs an approximate…
The prediction of the quasi-static response of industrial laminate structures requires to use fine descriptions of the material, especially when debonding is involved. Even when modeled at the mesoscale, the computation of these structures…
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…