Related papers: A three-dimensional domain decomposition method fo…
Computational chemistry has become an indispensable tool for generating data and insights, pervading all branches of experimental chemistry. Its most central concept is the potential energy hypersurface, key to all chemistry and materials…
By including a fraction of exact exchange (EXX), hybrid functionals reduce the self-interaction error in semi-local density functional theory (DFT), and thereby furnish a more accurate and reliable description of the electronic structure in…
We describe extensions to the siesta density functional theory (dft) code [30], for the simulation of isolated molecules and their absorption spectra. The extensions allow for: - Use of a multi-grid solver for the Poisson equation on a…
We survey the underlying theory behind the large-scale and linear scaling DFT code, Conquest, which shows excellent parallel scaling and can be applied to thousands of atoms with exact solutions, and millions of atoms with linear scaling.…
Given the widespread use of density functional theory (DFT), there is an increasing need for the ability to model large systems (beyond 1,000 atoms). We present a brief overview of the large-scale DFT code Conquest, which is capable of…
We propose a simple domain decomposition method for $d$-dimensional elliptic PDEs which involves an overlapping decomposition into local subdomain problems and a global coarse problem. It relies on a space-filling curve to create equally…
This chapter presents the development of a density functional theory (DFT)-based method for accurate, reliable treatment of various resonances in atoms. Many of these are known to be notorious for their strong correlation, proximity to more…
We present a Gaussian-basis implementation of orbital-free density-functional theory (OF-DFT) in which the trust-region image method (TRIM) is used for optimization. This second-order optimization scheme has been constructed to provide…
We report a complete implementation of the coupled-cluster method with single, double, and triple excitations (CCSDT) where tensor decompositions are used to reduce its scaling and overall computational costs. For the decomposition of the…
An extension of the Variational Quantum Eigensolver (VQE) method is presented where a quantum computer generates an accurate exchange-correlation potential for a Density Functional Theory (DFT) simulation on classical hardware. The method…
Recently, there has been a lot of research into tensor singular value decomposition (t-SVD) by using discrete Fourier transform (DFT) matrix. The main aims of this paper are to propose and study tensor singular value decomposition based on…
We propose a parallel algorithm for the numerical solution of a class of second order semi-linear equations coming from stochastic optimal control problems, by means of a dynamic domain decomposition technique. The new method is an…
Maintaining a $k$-core decomposition quickly in a dynamic graph has important applications in network analysis. The main challenge for designing efficient exact algorithms is that a single update to the graph can cause significant global…
Density functional theory (DFT) has been actively used and developed recently. DFT is an efficient instrument for describing a wide range of nanoscale phenomena: wetting transition, capillary condensation, adsorption, and others. In this…
In this paper, we propose two novel Robin-type domain decomposition methods based on the two-grid techniques for the coupled Stokes-Darcy system. Our schemes firstly adopt the existing Robin-type domain decomposition algorithm to obtain the…
Kohn-Sham density functional theory (DFT) is the workhorse of quantum chemistry, offering an attractive balance between accuracy and computational cost. Although exact in principle, DFT in practice relies on an approximation to the unknown…
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…
Numerical algorithms for solving problems of mathematical physics on modern parallel computers employ various domain decomposition techniques. Domain decomposition schemes are developed here to solve numerically initial/boundary value…
Density functional theory (DFT) is one of the primary approaches to get a solution to the many-body Schrodinger equation. The essential part of the DFT theory is the exchange-correlation (XC) functional, which can not be obtained in…
With the aim of efficiently simulating three-dimensional multiphase turbulent flows with a phase-field method, we propose a new discretization scheme for the biharmonic term (the 4th-order derivative term) of the Cahn-Hilliard equation.…