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We present a complete set of Fortran 90 modules that can be used to write very compact, efficient, and high level QCD programs. The modules define fields (gauge, fermi, generators, complex, and real fields) as abstract data types, together…
We present a set of efficient techniques in first-principles electronic-structure calculations utilizing the real-space finite-difference method. These techniques greatly reduce the overhead for performing integrals that involve…
Structure factors obtained from diffraction experiments are one of the most important quantities for characterizing the electronic and structural properties of materials. Methods for calculating this quantity from plane-wave density…
In this short note, we discuss a goal-oriented multiobjective optimization problem for system performance assessment. The objective function for such optimization problem, which is usually a composite of different performance indices…
We examine the interaction of multigrid methods and shape optimization in appropriate shape spaces. Our aim is a scalable algorithm for application on supercomputers, which can only be achieved by mesh-independent convergence. The impact of…
We present an approach to solid-state electronic-structure calculations based on the finite-element method. In this method, the basis functions are strictly local, piecewise polynomials. Because the basis is composed of polynomials, the…
The aim of this paper is to design an efficient multigrid method for constrained convex optimization problems arising from discretization of some underlying infinite dimensional problems. Due to problem dependency of this approach, we only…
An efficient low-order scaling method is presented for large-scale electronic structure calculations based on the density functional theory using localized basis functions, which directly computes selected elements of the density matrix by…
This review gives an overview of effective field theory (EFT) as applied at finite density, with a focus on nuclear many-body systems. Uniform systems with short-range interactions illustrate the ingredients and virtues of many-body EFT and…
The automated finite element analysis of complex CAD models using boundary-fitted meshes is rife with difficulties. Immersed finite element methods are intrinsically more robust but usually less accurate. In this work, we introduce an…
Free-form structural forms are widely used to design spatial structures for their irregular spatial morphology. Current free-form form-finding methods cannot adequately meet the material properties, structural requirements or construction…
Quantitative low-energy electron diffraction [LEED $I(V)$] is a powerful method for surface-structure determination, based on a direct comparison of experimentally observed $I(V)$ data with computations for a structure model. As the…
Quantum many-body methods provide a systematic route to computing electronic properties of molecules and materials, but high computational costs restrict their use in large-scale applications. Due to the complexity in many-electron…
In this paper, we clarify reconstruction-based discretization schemes for unstructured grids and discuss their economically high-order versions, which can achieve high-order accuracy under certain conditions at little extra cost. The…
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…
A brief review of the SIESTA project is presented in the context of linear-scaling density-functional methods for electronic-structure calculations and molecular-dynamics simulations of systems with a large number of atoms. Applications of…
We developed a fast numerical methodfor complex symmetric shifted linear systems, which is motivated by the quantum-mechanical (electronic-structure) theory in nanoscale materials. The method is named shifted Conjugate Orthogonal Conjugate…
First-principles simulations of electronic properties of hybrid inorganic/organic interfaces are challenging, as common density-functional theory (DFT) approximations target specific material classes like bulk semiconductors or gas-phase…
We present a second-order recursive Fermi-operator expansion scheme using mixed precision floating point operations to perform electronic structure calculations using tensor core units. A performance of over 100 teraFLOPs is achieved for…
We consider discrete Poisson interface problems resulting from linear unfitted finite elements, also called cut finite elements (CutFEM). Three of these unfitted finite element methods known from the literature are studied. All three…