Related papers: ELSI -- An Open Infrastructure for Electronic Stru…
Solving the electronic structure from a generalized or standard eigenproblem is often the bottleneck in large scale calculations based on Kohn-Sham density-functional theory. This problem must be addressed by essentially all current…
In this contribution, we give an overview of the ELPA library and ELSI interface, which are crucial elements for large-scale electronic structure calculations in FHI-aims. ELPA is a key solver library that provides efficient solutions for…
We report development and application of a fluid-structure interaction (FSI) solver for compressible flows with large-scale flow-induced deformation of the structure. The FSI solver utilizes partitioned approach to strongly couple a…
Recent trends of ab initio studies and progress in methodologies for electronic structure calculations of strongly correlated electron systems are discussed. The interest for developing efficient methods is motivated by recent discoveries…
The eT program is an open-source electronic structure program with emphasis on performance and modularity. As its name suggests, the program features extensive coupled cluster capabilities, performing well compared to other electronic…
This work explores the ability of classical electronic structure methods to efficiently represent (compress) the information content of full configuration interaction (FCI) wave functions. We introduce a benchmark set of four hydrogen model…
The global challenge of sustainable recycling demands automated, fast, and accurate, state-of-the-art (SOTA) material detection systems that act as a bedrock for a circular economy. Democratizing access to these cutting-edge solutions that…
Recent advances in continuum embedding models have enabled the incorporation of solvent and electrolyte effects into density functional theory (DFT) simulations of material surfaces, significantly benefiting electrochemistry, catalysis, and…
We describe a scheme for efficient large-scale electronic-structure calculations based on the combination of the pole expansion and selected inversion (PEXSI) technique with the SIESTA method, which uses numerical atomic orbitals within the…
AFSI is a novel, open-source fluid-structure interaction (FSI) solver that extends the capabilities of the FEniCS finite element library through an immersed boundary (IB) framework. Designed to simulate large deformations in hyperelastic…
We review our recently developed electronic structure calculation methods used for the dynamics of large-scale solids or liquids with an efficient algorithm for large scale simultaneous linear equations. The electronic structure calculation…
Electronic Structure Theory (EST) describes the behavior of electrons in matter and is used to predict material properties. Conventionally, this involves forming a Hamiltonian and solving the Schr\"odinger equation through discrete…
Implicit solvation is an effective, highly coarse-grained approach in atomic-scale simulations to account for a surrounding liquid electrolyte on the level of a continuous polarizable medium. Originating in molecular chemistry with finite…
A parallel implementation of an eigensolver designed for electronic structure calculations is presented. The method is applicable to computational tasks that solve a sequence of eigenvalue problems where the solution for a particular…
Progress in electrochemical applications of ionic liquids builds on an understanding of electrical double-layer. This computational study focuses on structure-determined quantities -- maximum packing density, potentials and capacitances --…
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…
Over the past few decades, there has been a rapid improvement in computational power as well as techniques to simulate the real world phenomenon which has enabled us to understand the physics and develop new systems which outperform the…
Linear elastic fracture mechanics admit analytic solutions that have low regularity at crack tips. Current numerical methods for partial differential equations (PDEs) of this type suffer from the constraint of such low regularity, and fail…
Electronic-structure theory is the foundation of the description of materials including multiscale modeling of their properties and functions. Obviously, without sufficient accuracy at the base, reliable predictions are unlikely at any…
Fluid-structure interaction (FSI) problems are pervasive in the computational engineering community. The need to address challenging FSI problems has led to the development of a broad range of numerical methods addressing a variety of…