Recent developments in the ABINIT software package
Xavier Gonze,F. Jollet,F. Abreu Araujo,Donat J. Adams,Bernard Amadon,Thomas Applencourt,Christophe Audouze,Jean-Michel Beuken,J. Bieder,A. Bokhanchuk,Eric Bousquet,Fabien Bruneval,Damien Caliste,Michel Côté,F. Dahm,F Da Pieve,M. Delaveau,M. Di Gennaro,Boris Dorado,C. Espejo,G. Geneste,Luigi Genovese,A. Gerossier,Matteo Giantomassi,Yannick Gillet,D. R. Hamann,L. He,Gérald Jomard,J. Laflamme Janssen,S. Le Roux,Antoine Levitt,Aurélien Lherbier,Fan Liu,Igor Lukačević,A. Martin,Carlos A. Martins,Micael J. T. Oliveira,Samuel Poncé,Yann Pouillon,Tonatiuh Rangel,Gian-Marco Rignanese,Alessandra Romero,Bruno Rousseau,Oleg Rubel,A.A. Shukri,Martin Stankovski,Marc Torrent,M. J. van Setten,B. Van Troeye,Matthieu J. Verstraete,David Waroquiers,Julia Wiktor,Bin Xu,A. Zhou,Josef W. Zwanziger +54 more
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The present paper aims to describe the new capabilities of ABINIT that have been developed since 2009, which include new physical and technical features that allow electronic structure calculations impossible to carry out in the previous versions.About:
This article is published in Computer Physics Communications.The article was published on 2016-08-01 and is currently open access. It has received 639 citations till now. The article focuses on the topics: ABINIT.read more
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VASPKIT: A user-friendly interface facilitating high-throughput computing and analysis using VASP code
TL;DR: VASPKIT as mentioned in this paper is a command-line program that aims at providing a robust and user-friendly interface to perform high-throughput analysis of a variety of material properties from the raw data produced by the VASP code.
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PySCF: the Python-based simulations of chemistry framework
Qiming Sun,Timothy C. Berkelbach,Nick S. Blunt,Nick S. Blunt,George H. Booth,Sheng Guo,Sheng Guo,Zhendong Li,Junzi Liu,James McClain,James McClain,Elvira R. Sayfutyarova,Elvira R. Sayfutyarova,Sandeep Sharma,Sebastian Wouters,Garnet Kin-Lic Chan +15 more
TL;DR: The capabilities and design philosophy of the current version of the PySCF package are document, which is as efficient as the best existing C or Fortran‐based quantum chemistry programs.
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The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table
M. J. van Setten,Matteo Giantomassi,Eric Bousquet,Matthieu J. Verstraete,D. R. Hamann,Xavier Gonze,Gian-Marco Rignanese +6 more
TL;DR: The PseudoDojo framework for developing and testing full tables of pseudopotentials is presented, and a new table generated with the ONCVPSP approach is demonstrated, leading to new insights into the effects of both the core-valence partitioning and the non-linear core corrections on the stability, convergence, and transferability of norm-conserving pseudopotential.
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CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations
Thomas D. Kühne,Marcella Iannuzzi,Mauro Del Ben,Vladimir V. Rybkin,Patrick Seewald,Frederick Stein,Teodoro Laino,Rustam Z. Khaliullin,Ole Schütt,Florian Schiffmann,Dorothea Golze,Jan Wilhelm,Sergey Chulkov,Mohammad Hossein Bani-Hashemian,Valéry Weber,Urban Borštnik,Mathieu Taillefumier,Alice Shoshana Jakobovits,A. Lazzaro,Hans Pabst,Tiziano Müller,Robert Schade,Manuel Guidon,Samuel Andermatt,Nico Holmberg,Gregory K. Schenter,Anna Hehn,Augustin Bussy,Fabian Belleflamme,Gloria Tabacchi,Andreas Glöß,Michael Lass,Iain Bethune,Christopher J. Mundy,Christian Plessl,Matthew Watkins,Joost VandeVondele,Matthias Krack,Jürg Hutter +38 more
TL;DR: CP2K as discussed by the authors is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular, and biological systems, especially aimed at massively parallel and linear-scaling electronic structure methods and state-of-the-art ab initio molecular dynamics simulations.
References
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Projector augmented-wave method
TL;DR: An approach for electronic structure calculations is described that generalizes both the pseudopotential method and the linear augmented-plane-wave (LAPW) method in a natural way and can be used to treat first-row and transition-metal elements with affordable effort and provides access to the full wave function.
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Self-Consistent Equations Including Exchange and Correlation Effects
Walter Kohn,L. J. Sham +1 more
TL;DR: In this paper, the Hartree and Hartree-Fock equations are applied to a uniform electron gas, where the exchange and correlation portions of the chemical potential of the gas are used as additional effective potentials.
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Inhomogeneous Electron Gas
P. C. Hohenberg,Walter Kohn +1 more
TL;DR: In this article, the ground state of an interacting electron gas in an external potential was investigated and it was proved that there exists a universal functional of the density, called F[n(mathrm{r})], independent of the potential of the electron gas.
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A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
TL;DR: The revised DFT-D method is proposed as a general tool for the computation of the dispersion energy in molecules and solids of any kind with DFT and related (low-cost) electronic structure methods for large systems.