相关论文: Object-oriented construction of a multigrid electr…
We discuss our new implementation of the Real-space Electronic Structure method for studying the atomic and electronic structure of infinite periodic as well as finite systems, based on density functional theory. This improved version which…
We propose a simple and efficient one-way multigrid method for self-consistent electronic structure calculations based on iterative diagonalization. Total energy calculations are performed on several different levels of grids starting from…
Addressing the challenge of modular architectural design, this study presents a novel approach through the implementation of a shape grammar system using functional and object-oriented programming principles from computer science. The focus…
We present a review of the basic ideas and techniques of the spectral density functional theory which are currently used in electronic structure calculations of strongly-correlated materials where the one-electron description breaks down.…
A new method for implementing the kinetic energy operator for real-space, grid-based electronic structure codes is developed. It is based on multi-order Adaptive Finite Differencing (AFD) and uses atomic pseudo orbitals produced by the…
Due to its efficiency and reasonable accuracy, density functional theory is one of the most widely used electronic structure theories in condensed matter physics, materials physics, and quantum chemistry. The accuracy and efficiency of a…
A method for performing high order mesh refinement multigrid computations is presented. The Full Approximation Scheme (FAS) multigrid technique is utilized for a sequence of nested patches of increasing resolution. Conservation forms are…
To improve the computational efficiencies of the real-space orbital-free density functional theory, this work develops a new single-grid solver by directly providing the closed-form solution to the inner iteration and using an improved…
We have developed a set of techniques for performing large scale ab initio calculations using multigrid accelerations and a real-space grid as a basis. The multigrid methods permit efficient calculations on ill-conditioned systems with long…
We present our perspective and goals on highperformance computing for nanoscience in accordance with the global trend toward "peta-scale computing." After reviewing our results obtained through the grid-enabled version of the fragment…
A portable implementation of elaborated algorithm is important to use variety of architectures in HPC applications. In this work we implement and benchmark an algebraic multi-grid solver for Lattice QCD on three different architectures,…
Finite-difference methods are widely used for zeroth-order optimization in settings where gradient information is unavailable or expensive to compute. These procedures mimic first-order strategies by approximating gradients through function…
We describe a set of techniques for performing large scale ab initio calculations using multigrid accelerations and a real-space grid as a basis. The multigrid methods provide effective convergence acceleration and preconditioning on all…
We consider a linear symmetric and elliptic PDE and a linear goal functional. We design and analyze a goal-oriented adaptive finite element method, which steers the adaptive mesh-refinement as well as the approximate solution of the arising…
Different numerical approaches for the stray-field calculation in the context of micromagnetic simulations are investigated. We compare finite difference based fast Fourier transform methods, tensor grid methods and the finite-element…
Code generation based software platforms, such as Firedrake, have become popular tools for developing complicated finite element discretisations of partial differential equations. We extended the code generation infrastructure in Firedrake…
The use of multigrid and related preconditioners with the finite element method is often limited by the difficulty of applying the algorithm effectively to a problem, especially when the domain has a complex shape or adaptive refinement. We…
A linear algebraic method named the shifted conjugate-orthogonal-conjugate-gradient method is introduced for large-scale electronic structure calculation. The method gives an iterative solver algorithm of the Green's function and the…
The recent decades have seen various attempts at accelerating the process of developing materials targeted towards specific applications. The performance required for a particular application leads to the choice of a particular material…
IRPF90 is a Fortran programming environment which helps the development of large Fortran codes. In Fortran programs, the programmer has to focus on the order of the instructions: before using a variable, the programmer has to be sure that…