The Atomic Simulation Environment - A Python library for working with atoms

Research output: Contribution to journalJournal article – Annual report year: 2017Researchpeer-review

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The Atomic Simulation Environment - A Python library for working with atoms. / Larsen, Ask Hjorth; Mortensen, Jens Jørgen; Blomqvist, Jakob; Castelli, Ivano Eligio; Christensen, Rune; Dulak, Marcin; Friis, Jesper; Groves, Michael; Hammer, Bjørk; Hargus, Cory; Hermes, Eric; C. Jennings, Paul; Jensen, Peter Bjerre; Kermode, James; Kitchin, John; Kolsbjerg, Esben; Kubal, Joseph ; Kaasbjerg, Kristen; Lysgaard, Steen; Maronsson, Jon Bergmann; Maxson, Tristan; Olsen, Thomas; Pastewka, Lars; Peterson, Andrew; Rostgaard, Carsten; Schiøtz, Jakob; Schütt, Ole; Strange, Mikkel; Thygesen, Kristian Sommer; Vegge, Tejs; Vilhelmsen, Lasse; Walter, Michael; Zeng, Zhenhua; Jacobsen, Karsten Wedel.

In: Journal of Physics: Condensed Matter, Vol. 29, 273002, 2017.

Research output: Contribution to journalJournal article – Annual report year: 2017Researchpeer-review

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@article{8bafd981d00349e48c4efb5485d24056,
title = "The Atomic Simulation Environment - A Python library for working with atoms",
abstract = "The Atomic Simulation Environment (ASE) is a software package written in the Python programming language with the aim of setting up, steering, and analyzing atomistic simula- tions. In ASE, tasks are fully scripted in Python. The powerful syntax of Python combined with the NumPy array library make it possible to perform very complex simulation tasks. For example, a sequence of calculations may be performed with the use of a simple {"}for-loop{"} construction. Calculations of energy, forces, stresses and other quantities are performed through interfaces to many external electronic structure codes or force fields using a uniform interface. On top of this calculator interface, ASE provides modules for performing many standard simulation tasks such as structure optimization, molecular dynamics, handling of constraints and performing nudged elastic band calculations.",
keywords = "Density functional theory, Molecular dynamics, Electronic structure theory",
author = "Larsen, {Ask Hjorth} and Mortensen, {Jens J{\o}rgen} and Jakob Blomqvist and Castelli, {Ivano Eligio} and Rune Christensen and Marcin Dulak and Jesper Friis and Michael Groves and Bj{\o}rk Hammer and Cory Hargus and Eric Hermes and {C. Jennings}, Paul and Jensen, {Peter Bjerre} and James Kermode and John Kitchin and Esben Kolsbjerg and Joseph Kubal and Kristen Kaasbjerg and Steen Lysgaard and Maronsson, {Jon Bergmann} and Tristan Maxson and Thomas Olsen and Lars Pastewka and Andrew Peterson and Carsten Rostgaard and Jakob Schi{\o}tz and Ole Sch{\"u}tt and Mikkel Strange and Thygesen, {Kristian Sommer} and Tejs Vegge and Lasse Vilhelmsen and Michael Walter and Zhenhua Zeng and Jacobsen, {Karsten Wedel}",
year = "2017",
doi = "10.1088/1361-648X/aa680e",
language = "English",
volume = "29",
journal = "Journal of Physics: Condensed Matter",
issn = "0953-8984",
publisher = "IOP Publishing",

}

RIS

TY - JOUR

T1 - The Atomic Simulation Environment - A Python library for working with atoms

AU - Larsen, Ask Hjorth

AU - Mortensen, Jens Jørgen

AU - Blomqvist, Jakob

AU - Castelli, Ivano Eligio

AU - Christensen, Rune

AU - Dulak, Marcin

AU - Friis, Jesper

AU - Groves, Michael

AU - Hammer, Bjørk

AU - Hargus, Cory

AU - Hermes, Eric

AU - C. Jennings, Paul

AU - Jensen, Peter Bjerre

AU - Kermode, James

AU - Kitchin, John

AU - Kolsbjerg, Esben

AU - Kubal, Joseph

AU - Kaasbjerg, Kristen

AU - Lysgaard, Steen

AU - Maronsson, Jon Bergmann

AU - Maxson, Tristan

AU - Olsen, Thomas

AU - Pastewka, Lars

AU - Peterson, Andrew

AU - Rostgaard, Carsten

AU - Schiøtz, Jakob

AU - Schütt, Ole

AU - Strange, Mikkel

AU - Thygesen, Kristian Sommer

AU - Vegge, Tejs

AU - Vilhelmsen, Lasse

AU - Walter, Michael

AU - Zeng, Zhenhua

AU - Jacobsen, Karsten Wedel

PY - 2017

Y1 - 2017

N2 - The Atomic Simulation Environment (ASE) is a software package written in the Python programming language with the aim of setting up, steering, and analyzing atomistic simula- tions. In ASE, tasks are fully scripted in Python. The powerful syntax of Python combined with the NumPy array library make it possible to perform very complex simulation tasks. For example, a sequence of calculations may be performed with the use of a simple "for-loop" construction. Calculations of energy, forces, stresses and other quantities are performed through interfaces to many external electronic structure codes or force fields using a uniform interface. On top of this calculator interface, ASE provides modules for performing many standard simulation tasks such as structure optimization, molecular dynamics, handling of constraints and performing nudged elastic band calculations.

AB - The Atomic Simulation Environment (ASE) is a software package written in the Python programming language with the aim of setting up, steering, and analyzing atomistic simula- tions. In ASE, tasks are fully scripted in Python. The powerful syntax of Python combined with the NumPy array library make it possible to perform very complex simulation tasks. For example, a sequence of calculations may be performed with the use of a simple "for-loop" construction. Calculations of energy, forces, stresses and other quantities are performed through interfaces to many external electronic structure codes or force fields using a uniform interface. On top of this calculator interface, ASE provides modules for performing many standard simulation tasks such as structure optimization, molecular dynamics, handling of constraints and performing nudged elastic band calculations.

KW - Density functional theory

KW - Molecular dynamics

KW - Electronic structure theory

U2 - 10.1088/1361-648X/aa680e

DO - 10.1088/1361-648X/aa680e

M3 - Journal article

VL - 29

JO - Journal of Physics: Condensed Matter

JF - Journal of Physics: Condensed Matter

SN - 0953-8984

M1 - 273002

ER -