相关论文: Implementation strategies in phonopy and phono3py

Large-scale modelling of three-dimensional controlled-source electromagnetic (CSEM) surveys used to be feasible only for large companies and research consortia. This has changed over the last few years, and today there exists a selection of…

For over a decade, the SpacePy project has contributed open-source solutions for the production and analysis of heliophysics data and simulation results. Here we introduce SpacePy's functionality for the scientific user and present relevant…

Despite the enormous success and popularity of density-functional theory, systematic verification and validation studies are still limited in number and scope. Here, we propose a protocol to test publicly available pseudopotential…

As scientists' needs for computational techniques and tools grow, they cease to be supportable by software developed in isolation. In many cases, these needs are being met by communities of practice, where software is developed by domain…

A computer code or simulator is a mathematical representation of a physical system, for example a set of differential equations. Running the code with given values of the vector of inputs, x, leads to an output y(x) or several such outputs.…

Scientific open-source software (OSS) has greatly benefited research communities through its transparent and collaborative nature. Given its critical role in scientific research, ensuring the sustainability of such software has become…

Increased demands in the field of scientific computation require that algorithms be more efficiently implemented. Maintaining correctness in addition to efficiency is a challenge that software engineers in the field have to face. In this…

In this paper, we introduce 'public computation' as a genre of learning environments that can be used to radically broaden public participation in authentic, computation-enabled STEM disciplinary practices. Our paradigmatic approach…

A large multitude of scientific computing tools is available today. This article gives an overview of available tools and explains the main application fields. In addition basic principles of number representations in computing and the…

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…

Entropy and free-energy estimation are key in thermodynamic characterization of simulated systems ranging from spin models through polymers, colloids, protein structure, and drug-design. Current techniques suffer from being model specific,…

First-principles computational spectroscopy is a critical tool for interpreting experiment, performing structure refinement, and developing new physical understanding. Systematically setting up input files for different simulation codes and…

Particle suspensions are ubiquitous in our daily life, but are not well understood due to their complexity. During the last twenty years, various simulation methods have been developed in order to model these systems. Due to varying…

Error-correcting codes and related combinatorial constructs play an important role in several recent (and old) results in computational complexity theory. In this paper we survey results on locally-testable and locally-decodable…

Phonology, as it is practiced, is deeply computational. Phonological analysis is data-intensive and the resulting models are nothing other than specialized data structures and algorithms. In the past, phonological computation - managing…

The large amount of cosmological data already available (and in the near future) makes necessary the development of efficient numerical codes. Many software products have been implemented to perform cosmological analyses considering one or…

The solutions of a system of polynomials in several variables are often needed, e.g.: in the design of mechanical systems, and in phase-space analyses of nonlinear biological dynamics. Reliable, accurate, and comprehensive numerical…

TeNPy (short for 'Tensor Network Python') is a python library for the simulation of strongly correlated quantum systems with tensor networks. The philosophy of this library is to achieve a balance of readability and usability for…

The advent of modern data processing has led to an increasing tendency towards interdisciplinarity, which frequently involves the importation of different technical approaches. Consequently, there is an urgent need for a unified data…

This article is a survey on the topic of polynomial amoebas. We review results of papers written on the topic with an emphasis on its computational aspects. Polynomial amoebas have numerous applications in various domains of mathematics and…