The atomic simulation environment-a Python']Python library for working with atoms

被引：3356

作者：

Hjorth Larsen, Ask ^{[1
,2
,3
,4
]}

Mortensen, Jens Jorgen ^{[5
]}

Blomqvist, Jakob ^{[6
]}

Castelli, Ivano E. ^{[7
]}

Christensen, Rune ^{[8
]}

Dulak, Marcin ^{[5
]}

Friis, Jesper ^{[9
]}

Groves, Michael N. ^{[10
]}

Hammer, Bjork ^{[10
]}

Hargus, Cory ^{[11
]}

Hermes, Eric D. ^{[12
,13
]}

Jennings, Paul C. ^{[8
]}

Jensen, Peter Bjerre ^{[8
]}

Kermode, James ^{[14
]}

Kitchin, John R. ^{[15
]}

Kolsbjerg, Esben Leonhard ^{[10
]}

Kubal, Joseph ^{[16
]}

Kaasbjerg, Kristen ^{[17
]}

Lysgaard, Steen ^{[8
]}

Maronsson, Jon Bergmann ^{[18
]}

Maxson, Tristan ^{[16
]}

Olsen, Thomas ^{[5
]}

Pastewka, Lars ^{[19
]}

Peterson, Andrew ^{[11
]}

Rostgaard, Carsten ^{[20
]}

Schiotz, Jakob ^{[5
]}

Schutt, Ole ^{[21
]}

Strange, Mikkel ^{[5
]}

Thygesen, Kristian S. ^{[5
]}

Vegge, Tejs ^{[8
]}

Vilhelmsen, Lasse ^{[10
]}

Walter, Michael ^{[22
]}

Zeng, Zhenhua ^{[16
]}

Jacobsen, Karsten W. ^{[5
]}

机构：

[1] Univ Basque Country, UPV EHU, Nanobio Spect Grp, San Sebastian, Spain

[2] Univ Basque Country, UPV EHU, ETSF Sci Dev Ctr, San Sebastian, Spain

[3] Univ Barcelona, Dept Ciencia Mat & Quim Fis, C Marti & Franques 1, E-08028 Barcelona, Spain

[4] Univ Barcelona, IQTCUB, C Marti & Franques 1, E-08028 Barcelona, Spain

[5] Tech Univ Denmark, Dept Phys, Lyngby, Denmark

[6] Malmo Univ, Fac Technol & Soc, Malmo, Sweden

[7] Univ Copenhagen, Dept Chem, Copenhagen, Denmark

[8] Tech Univ Denmark, Dept Energy Convers & Storage, Lyngby, Denmark

[9] SINTEF, Mat & Chem, Trondheim, Norway

[10] Aarhus Univ, Dept Phys & Astron, Interdisciplinary Nanosci Ctr iNANO, Aarhus, Denmark

[11] Brown Univ, Sch Engn, Providence, RI 02912 USA

[12] Univ Wisconsin Madison, Inst Theoret Chem, Madison, WI 53706 USA

[13] Univ Wisconsin Madison, Dept Chem, Madison, WI 53706 USA

[14] Univ Warwick, Sch Engn, Warwick Ctr Predict Modelling, Coventry, W Midlands, England

[15] Carnegie Mellon Univ, Dept Chem Engn, Pittsburgh, PA 15213 USA

[16] Purdue Univ, Sch Chem Engn, W Lafayette, IN USA

[17] Tech Univ Denmark, Dept Micro & Nanotechnol, Lyngby, Denmark

[18] Siminn, Reykjavik, Iceland

[19] Karlsruhe Inst Technol, Inst Appl Mat Computat Mat Sci, Karlsruhe, Germany

[20] Netco IT & Business Consulting AS, Copenhagen, Denmark

[21] Swiss Fed Inst Technol, Nanoscale Simulat, CH-8093 Zurich, Switzerland

[22] Univ Freiburg, Freiburg Ctr Interact Mat & Bioinspired Technol, Freiburg, Germany

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 2017年 / 29卷 / 27期

基金：

英国工程与自然科学研究理事会;

关键词：

density functional theory; molecular dynamics; electronic structure theory; DENSITY-FUNCTIONAL THEORY; ELASTIC BAND METHOD; ELECTRONIC-STRUCTURE; GLOBAL OPTIMIZATION; MOLECULAR-DYNAMICS; GENETIC ALGORITHMS; CRYSTAL-STRUCTURE; HIGH-THROUGHPUT; SADDLE-POINTS; MINIMUM;

D O I：

10.1088/1361-648X/aa680e

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

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 simulations. 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.

引用

页数：30

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