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Routine applications of electronic structure theory to molecules and periodic systems need to compute the electron density from given Hamiltonian and, in case of non-orthogonal basis sets, overlap matrices. System sizes can range from few…
We show how graph theory can be combined with quantum theory to calculate the electronic structure of large complex systems. The graph formalism is general and applicable to a broad range of electronic structure methods and materials,…
Computer models are widely used to study complex real world physical systems. However, there are major limitations to their direct use including: their complex structure; large numbers of inputs and outputs; and long evaluation times.…
The use of nuclear emulsions in very large physics experiments is now possible thanks to the recent improvements in the industrial production of emulsions and to the development of fast automated microscopes. In this paper the hardware…
Molecular simulation is a scientific tool dealing with challenges in material science and biology. This is reflected in a permanent development and enhancement of algorithms within scientific simulation packages. Here, we present…
During the past decades, quantum mechanical methods have undergone an amazing transition from pioneering investigations of experts into a wide range of practical applications, made by a vast community of researchers. First principles…
We present a first-principles computer code package (ABACUS) that is based on density functional theory and numerical atomic basis sets. Theoretical foundations and numerical techniques used in the code are described, with focus on the…
There are many science applications that require scalable task-level parallelism and support for flexible execution and coupling of ensembles of simulations. Most high-performance system software and middleware, however, are designed to…
Methods exhibiting linear scaling with respect to the size of the system, so called O(N) methods, are an essential tool for the calculation of the electronic structure of large systems containing many atoms. They are based on algorithms…
We describe a Common Lisp package suitable for the high-level design, specification, simulation, and instrumentation of real-time distributed algorithms and hardware on which to run them. We discuss various design decisions around the…
A massively parallel order-N electronic structure theory was constructed by an interdisciplinary research between physics, applied mathematics and computer science. (1) A high parallel efficiency with ten-million-atom nanomaterials was…
Particle accelerators are among the largest, most complex devices. To meet the challenges of increasing energy, intensity, accuracy, compactness, complexity and efficiency, increasingly sophisticated computational tools are required for…
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…
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…
Strong multiple scattering of the probe in scanning transmission electron microscopy (STEM) means image simulations are usually required for quantitative interpretation and analysis of elemental maps produced by electron energy-loss…
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…
We present a basic high-level structures used for developing quantum programming languages. The presented structures are commonly used in many existing quantum programming languages and we use quantum pseudo-code based on QCL quantum…
The computational treatment of many-electron systems capable of exchanging {electrons and nuclei} with the environment represents one of the outermost frontiers in simulation methodology. The exchanging process occurs in a large variety of…
This work introduces a new software package `Sesame' for the numerical computation of classical semiconductor equations. It supports 1 and 2-dimensional systems and provides tools to easily implement extended defects such as grain…
A modular, maintainable and extensible particle beam simulation architecture is presented. Design considerations for single particle, multi particle, and rms envelope simulations (in two and three dimensions) are outlined. Envelope…