Related papers: SPARC: Simulation Package for Ab-initio Real-space…
In Kohn-Sham electronic structure computations, wave functions have singularities at nuclear positions. Because of these singularities, plane-wave expansions give a poor approximation of the eigenfunctions. In conjunction with the use of…
{\sc top-c} (Task Oriented Parallel C) is a freely available package for parallel computing. It is designed to be easy to learn and to have good tolerance for the high latencies that are common in commodity networks of computers. It has…
We present an optimized single-precision implementation of the Sparse Approximate Matrix Multiply (\SpAMM{}) [M. Challacombe and N. Bock, arXiv {\bf 1011.3534} (2010)], a fast algorithm for matrix-matrix multiplication for matrices with…
We show how the path-integral formulation of quantum statistical mechanics can be used to construct practical {\em ab initio} techniques for computing the chemical potential of molecules adsorbed on surfaces, with full inclusion of quantum…
We present a method which enables solid-state density functional theory calculations to be applied to systems of almost unlimited size. Computations of physical effects up to the micron length scale but which nevertheless depend on the…
A review of a renewed effort to recalculate astrophysical opacities using the R-Matrix method is presented. The computational methods and new extensions are described. Resulting enhancements found in test calculations under stellar interior…
Direct studies of intense laser-solid interactions is still of great challenges, because of the many coupled physical mechanisms, such as direct laser heating, ionization dynamics, collision among charged particles, and electrostatic or…
CP-PAW is a combined electronic structure and ab-initio molecular dynamics code to perform mixed quantum and classical simulations of atomistic condensed phase systems, such as solids, liquids, and molecular systems. As the name suggests,…
Quantum computation is a promising emerging technology which, compared to conventional computation, allows for substantial speed-ups e.g. for integer factorization or database search. However, since physical realizations of quantum…
A new, very fast, implementation of the exact (Fock) exchange operator for electronic structure calculations within the plane-wave pseudopotential method is described in detail for both molecular and periodic systems, and carefully…
Every numerical general relativistic investigation starts from the solution of the initial value equations at a given time. Astrophysically relevant initial values for different systems lead to distinct set of equations that obey specific…
We describe quantum-octave package of functions useful for simulations of quantum algorithms and protocols. Presented package allows to perform simulations with mixed states. We present numerical implementation of important quantum…
Matrix product purifications (MPPs) are a very efficient tool for the simulation of strongly correlated quantum many-body systems at finite temperatures. When a system features symmetries, these can be used to reduce computation costs…
SPARKX is an open-source Python package developed to analyze simulation data from heavy-ion collision experiments. By offering a comprehensive suite of tools, SPARKX simplifies data analysis workflows, supports multiple formats such as…
An efficient mixed deterministic/sparse-stochastic plane-wave approach is developed for bandstructure calculations of large supercell periodic generalized-Kohn-Sham density functional theory, for any hybrid-exchange density functional. The…
We present our implementation autoCAS for fully automated multi-configurational calculations, which we also make available free of charge on our webpages. The graphical user interface of autoCAS connects a general electronic structure…
Quantum simulation of materials is a promising application area of quantum computers. To practically realize this promise, we must reduce quantum resources while maintaining accuracy. In electronic structure calculations on classical…
Modern large scale cosmological hydrodynamic simulations require robust tools capable of analysing their data outputs in a parallel and efficient manner. We introduce SOAP (Spherical Overdensity and Aperture Processor), a Python package…
We consider the problem of low-rank approximation of massive dense non-negative tensor data, for example to discover latent patterns in video and imaging applications. As the size of data sets grows, single workstations are hitting…
Path integral molecular dynamics simulations, combined with an ab initio evaluation of interactions using electronic structure theory, incorporate the quantum mechanical nature of both the electrons and nuclei, which are essential to…