Related papers: RESPACK: An ab initio tool for derivation of effec…
Based on ab initio software packages using nonorthogonal localized orbitals, we develop a general scheme of calculating response functions. We test the performance of this method by calculating nonlinear optical responses of materials, like…
The refractive index of an optical medium is essential for studying a variety of physical phenomena. One useful method for determining the refractive index of scalar materials (i.e, materials which are characterized by a scalar dielectric…
Over the last two decades, following the early developments on maximally localized Wannier functions, an ecosystem of electronic-structure simulation techniques and software packages leveraging the Wannier representation has flourished.…
We present PlanetPack, a new software tool that we developed to facilitate and standardize the advanced analysis of radial velocity (RV) data for the goal of exoplanets detection, characterization, and basic dynamical $N$-body simulations.…
Phase retrieval deals with the estimation of complex-valued signals solely from the magnitudes of linear measurements. While there has been a recent explosion in the development of phase retrieval algorithms, the lack of a common interface…
To exploit both memory locality and the full performance potential of highly tuned kernels, dense linear algebra libraries such as LAPACK commonly implement operations as blocked algorithms. However, to achieve next-to-optimal performance…
CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular and biological systems. It is especially aimed at massively-parallel and linear-scaling…
Perturbo is a software package for first-principles calculations of charge transport and ultrafast carrier dynamics in materials. The current version focuses on electron-phonon interactions and can compute phonon-limited transport…
We present SPARC: Simulation Package for Ab-initio Real-space Calculations. SPARC can perform Kohn-Sham density functional theory calculations for isolated systems such as molecules as well as extended systems such as crystals and surfaces,…
Rational Tracer (Ratracer) is a tool to simplify complicated arithmetic expressions using modular arithmetics and rational function reconstruction, with the main idea of separating the construction of expressions (via tracing, i.e.…
The Circular Economy framework emphasizes sustainability by reducing resource consumption and waste through the reuse of components and materials. This paper presents ReLink, a computational framework for the circular design of planar…
Reactive sputtering is a plasma-based technique to deposit a thin film on a substrate. This contribution presents a novel parameter-interval estimation method for a well-established model that describes the uncertain and nonlinear reactive…
ReacProc is a program written in C/C++ programming language which can be used (1) to check out of reactions describing particles interactions against conservation laws and (2) to reduce input reaction into some canonical form. A table with…
We present an application, EasyScan_HEP, for connecting programs to scan the parameter space of High Energy Physics (HEP) models using various sampling algorithms. We develop EasyScan_HEP according to the principle of flexibility and…
We present the VASPKIT, a command-line program that aims at providing a powerful and user-friendly interface to perform high-throughput analysis of a variety of material properties from the raw data produced by the VASP code. It consists of…
LibRPA is a software package designed for efficient calculations of random phase approximation (RPA) electron correlation energies from first principles using numerical atomic orbital (NAOs). Leveraging a localized resolution of identity…
Causality implies that by measuring an absorption spectrum, the time-dependent linear response function can be retrieved. Recent experiments suggest a link between the shape of spectral lines observed in absorption spectroscopy with the…
WavePacket is an open-source program package for numeric simulations in quantum dynamics. It can solve time-independent or time-dependent linear Schr\"odinger and Liouville-von Neumann-equations in one or more dimensions. Also coupled…
The paper illustrates an application of the Resampling approach [2] for the estimation of the aircraft circulation plan reliability. Resampling is an intensive computer statistical method, which can be used effectively in the case of small…
We describe 'staq', a full-stack quantum processing toolkit written in standard C++. 'staq' is a quantum compiler toolkit, comprising of tools that range from quantum optimizers and translators to physical mappers for quantum devices with…