Related papers: ABACUS: An Electronic Structure Analysis Package f…
Orbital-free density functional theory (OFDFT) is a quantum chemistry formulation that has a lower cost scaling than the prevailing Kohn-Sham DFT, which is increasingly desired for contemporary molecular research. However, its accuracy is…
Commercial autonomous machines is a thriving sector, one that is likely the next ubiquitous computing platform, after Personal Computers (PC), cloud computing, and mobile computing. Nevertheless, a suitable computing substrate for…
We push the boundaries of electronic structure-based \textit{ab-initio} molecular dynamics (AIMD) beyond 100 million atoms. This scale is otherwise barely reachable with classical force-field methods or novel neural network and machine…
We present a computer program and underlying model to calculate the electric susceptibility of a gas, which is essential to predict its absorptive and dispersive properties. Our program focusses on alkali-metal vapours where we use a matrix…
Due to the high performance and safety requirements of self-driving applications, the complexity of modern autonomous driving systems (ADS) has been growing, instigating the need for more sophisticated hardware which could add to the energy…
Heterogeneous high-performance computing (HPC) systems offer novel architectures which accelerate specific workloads through judicious use of specialized coprocessors. A promising architectural approach for future scientific computations is…
A general set of methods is presented for calculating chemical potentials in solid and liquid mixtures using {\em ab initio} techniques based on density functional theory (DFT). The methods are designed to give an {\em ab initio} approach…
In current electronic structure research endeavors such as warm dense matter or machine learning applications, efficient development necessitates non-monolithic software, providing an extendable and flexible interface. The open-source idea…
The recently proposed Atomistic Structure Learning Algorithm (ASLA) builds on neural network enabled image recognition and reinforcement learning. It enables fully autonomous structure determination when used in combination with a…
The emergence of data-driven computational materials science offers unprecedented opportunities to explore complex material landscapes, complementing experimental research with the discovery of novel compounds. To enable these developments,…
FHI-aims is a quantum mechanics software package based on numeric atom-centered orbitals (NAOs) with broad capabilities for all-electron electronic-structure calculations and ab initio molecular dynamics. It also connects to workflows for…
Determination of fundamental mechanisms of disease often hinges on histopathology visualization and quantitative image analysis. Currently, the analysis of multi-channel fluorescence tissue images is primarily achieved by manual…
The theorems of density functional theory (DFT) and reduced density matrix functional theory (RDMFT) establish a bijective map between the external potential of a many-body system and its electron density or one-particle reduced density…
Electronic structure calculations based on density-functional theory (DFT) represent a significant part of today's HPC workloads and pose high demands on high-performance computing resources. To perform these quantum-mechanical DFT…
Density-potential functional theory (DPFT) is an alternative formulation of orbital-free density functional theory that may be suitable for modeling the electronic structure of large systems. To date, DPFT has been applied mainly to quantum…
The primary computational challenge when simulating nonadiabatic ab initio molecular dynamics is the unfavorable compute costs of electronic structure calculations with molecular size. Simple electronic structure theories, like…
Thermal transport in complex solids is governed by local structure, defects, and anisotropy, yet most continuum models still rely on oversimplified, homogenized conductivities. Here, we bridge atomistic and continuum descriptions by…
The Simulation Environment for Atomistic and Molecular Modeling (SEAMM) is an open-source software package written in Python that provides a graphical interface for setting up, executing, and analyzing molecular and materials simulations.…
In this paper we describe the architecture of a Platform as a Service (PaaS) oriented to computing and data analysis. In order to clarify the choices we made, we explain the features using practical examples, applied to several known usage…
We present an open-source software framework for parameter-space exploration, named OACIS, which is useful to manage vast amount of simulation jobs and results in a systematic way. Recent development of high-performance computers enabled us…