Search Results - "Computer physics communications"

LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales by Thompson, Aidan P., Aktulga, H. Metin, Berger, Richard, Bolintineanu, Dan S., Brown, W. Michael, Crozier, Paul S., in 't Veld, Pieter J., Kohlmeyer, Axel, Moore, Stan G., Nguyen, Trung Dac, Shan, Ray, Stevens, Mark J., Tranchida, Julien, Trott, Christian, Plimpton, Steven J.

“…Since the classical molecular dynamics simulator LAMMPS was released as an open source code in 2004, it has become a widely-used tool for particle-based…”
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VASPKIT: A user-friendly interface facilitating high-throughput computing and analysis using VASP code by Wang, Vei, Xu, Nan, Liu, Jin-Cheng, Tang, Gang, Geng, Wen-Tong

“…We present the VASPKIT, a command-line program that aims at providing a robust and user-friendly interface to perform high-throughput analysis of a variety of…”
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FeynCalc 9.3: New features and improvements by Shtabovenko, Vladyslav, Mertig, Rolf, Orellana, Frederik

“…We present FeynCalc 9.3, a new stable version of a powerful and versatile Mathematica package for symbolic quantum field theory (QFT) calculations. Some…”
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WannierTools: An open-source software package for novel topological materials by Wu, QuanSheng, Zhang, ShengNan, Song, Hai-Feng, Troyer, Matthias, Soluyanov, Alexey A.

“…We present an open-source software package WannierTools, a tool for investigation of novel topological materials. This code works in the tight-binding…”
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The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table by van Setten, M.J., Giantomassi, M., Bousquet, E., Verstraete, M.J., Hamann, D.R., Gonze, X., Rignanese, G.-M.

“…First-principles calculations in crystalline structures are often performed with a planewave basis set. To make the number of basis functions tractable two…”
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The Abinitproject: Impact, environment and recent developments by Gonze, Xavier, Amadon, Bernard, Antonius, Gabriel, Arnardi, Frédéric, Baguet, Lucas, Beuken, Jean-Michel, Bieder, Jordan, Bottin, François, Bouchet, Johann, Bousquet, Eric, Brouwer, Nils, Bruneval, Fabien, Brunin, Guillaume, Cavignac, Théo, Charraud, Jean-Baptiste, Chen, Wei, Côté, Michel, Cottenier, Stefaan, Denier, Jules, Geneste, Grégory, Ghosez, Philippe, Giantomassi, Matteo, Gillet, Yannick, Gingras, Olivier, Hamann, Donald R., Hautier, Geoffroy, He, Xu, Helbig, Nicole, Holzwarth, Natalie, Jia, Yongchao, Jollet, François, Lafargue-Dit-Hauret, William, Lejaeghere, Kurt, Marques, Miguel A.L., Martin, Alexandre, Martins, Cyril, Miranda, Henrique P.C., Naccarato, Francesco, Persson, Kristin, Petretto, Guido, Planes, Valentin, Pouillon, Yann, Prokhorenko, Sergei, Ricci, Fabio, Rignanese, Gian-Marco, Romero, Aldo H., Schmitt, Michael Marcus, Torrent, Marc, van Setten, Michiel J., Van Troeye, Benoit, Verstraete, Matthieu J., Zérah, Gilles, Zwanziger, Josef W.

“…Abinitis a material- and nanostructure-oriented package that implements density-functional theory (DFT) and many-body perturbation theory (MBPT) to find, from…”
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DScribe: Library of descriptors for machine learning in materials science by Himanen, Lauri, Jäger, Marc O.J., Morooka, Eiaki V., Federici Canova, Filippo, Ranawat, Yashasvi S., Gao, David Z., Rinke, Patrick, Foster, Adam S.

“…DScribe is a software package for machine learning that provides popular feature transformations (“descriptors”) for atomistic materials simulations. DScribe…”
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DP-GEN: A concurrent learning platform for the generation of reliable deep learning based potential energy models by Zhang, Yuzhi, Wang, Haidi, Chen, Weijie, Zeng, Jinzhe, Zhang, Linfeng, Wang, Han, E, Weinan

“…In recent years, promising deep learning based interatomic potential energy surface (PES) models have been proposed that can potentially allow us to perform…”
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DeePMD-kit: A deep learning package for many-body potential energy representation and molecular dynamics by Wang, Han, Zhang, Linfeng, Han, Jiequn, E, Weinan

“…Recent developments in many-body potential energy representation via deep learning have brought new hopes to addressing the accuracy-versus-efficiency dilemma…”
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BoltzTraP2, a program for interpolating band structures and calculating semi-classical transport coefficients by Madsen, Georg K.H., Carrete, Jesús, Verstraete, Matthieu J.

“…BoltzTraP2 is a software package for calculating a smoothed Fourier expression of periodic functions and the Onsager transport coefficients for extended…”
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micrOMEGAs5.0 : Freeze-in by Bélanger, G., Boudjema, F., Goudelis, A., Pukhov, A., Zaldívar, B.

“…We present a major upgrade of the micrOMEGAs dark matter code to compute the abundance of feebly interacting dark matter candidates through the freeze-in…”
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The Abinit project: impact, environment and recent developments by Gonze, Xavier, Amadon, Bernard, Antonius, Gabriel, Arnardi, Frédéric, Baguet, Lucas, Beuken, Jean-Michel, Bieder, Jordan, Bottin, François, Bouchet, Johann, Bousquet, Eric, Brouwer, Nils, Bruneval, Fabien, Brunin, Guillaume, Cavignac, Théo, Charraud, Jean-Baptiste, Chen, Wei, Côté, Michel, Cottenier, Stefaan, Denier, Jules, Geneste, Grégory, Ghosez, Philippe, Giantomassi, Matteo, Gillet, Yannick, Gingras, Olivier, Hamann, Donald R, Hautier, Geoffroy, He, Xu, Helbig, Nicole, Holzwarth, Natalie, Jia, Yongchao, Jollet, François, Lafargue-Dit-Hauret, William, Lejaeghere, Kurt, Marques, Miguel Al, Martin, Alexandre, Martins, Cyril, Miranda, Henrique Pc, Naccarato, Francesco, Persson, Kristin A, Petretto, Guido, Planes, Valentin, Pouillon, Yann, Prokhorenko, Sergei, Ricci, Fabio, Rignanese, Gian-Marco, Romero, Aldo H, Schmitt, Michael Marcus, Torrent, Marc, Setten, Michiel J Van, Troeye, Benoit Van, Verstraete, Matthieu J, Zérah, Gilles, Zwanziger, Josef W

“…Abinit is a material- and nanostructure-oriented package that implements density-functional theory (DFT) and many-bodyperturbation theory (MBPT) to find, from…”
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Integral reduction with Kira 2.0 and finite field methods by Klappert, Jonas, Lange, Fabian, Maierhöfer, Philipp, Usovitsch, Johann

“…We present the new version 2.0 of the Feynman integral reduction program Kira and describe the new features. The primary new feature is the reconstruction of…”
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FourPhonon: An extension module to ShengBTE for computing four-phonon scattering rates and thermal conductivity by Han, Zherui, Yang, Xiaolong, Li, Wu, Feng, Tianli, Ruan, Xiulin

“…FourPhonon is a computational package that can calculate four-phonon scattering rates in crystals. It is built within ShengBTE framework, which is a…”
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PyProcar: A Python library for electronic structure pre/post-processing by Herath, Uthpala, Tavadze, Pedram, He, Xu, Bousquet, Eric, Singh, Sobhit, Muñoz, Francisco, Romero, Aldo H.

“…The PyProcar Python package plots the band structure and the Fermi surface as a function of site and/or s,p,d,f - projected wavefunctions obtained for each…”
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FIRE6: Feynman Integral REduction with modular arithmetic by Smirnov, A.V., Chukharev, F.S.

“…FIRE is a program performing reduction of Feynman integrals to master integrals. The C++ version of FIRE was presented in 2014. There have been multiple…”
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New developments in FeynCalc 9.0 by Shtabovenko, Vladyslav, Mertig, Rolf, Orellana, Frederik

“…In this note we report on the new version of FeynCalc, a Mathematica package for symbolic semi-automatic evaluation of Feynman diagrams and algebraic…”
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An introduction to PYTHIA 8.2 by Sjöstrand, Torbjörn, Ask, Stefan, Christiansen, Jesper R., Corke, Richard, Desai, Nishita, Ilten, Philip, Mrenna, Stephen, Prestel, Stefan, Rasmussen, Christine O., Skands, Peter Z.

“…The Pythia program is a standard tool for the generation of events in high-energy collisions, comprising a coherent set of physics models for the evolution…”
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Kira—A Feynman integral reduction program by Maierhöfer, P., Usovitsch, J., Uwer, P.

“…In this article, we present a new implementation of the Laporta algorithm to reduce scalar multi-loop integrals appearing in quantum field theoretic…”
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EPW: Electron–phonon coupling, transport and superconducting properties using maximally localized Wannier functions by Poncé, S., Margine, E.R., Verdi, C., Giustino, F.

“…The EPW (Electron-Phonon coupling using Wannier functions) software is a Fortran90 code that uses density-functional perturbation theory and maximally…”
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