72:(version 2.1) in order to provide a more flexible input format. A NanoLanguage script (or input file) is just a Python program and can be anything from a few lines to a script performing complex numerical simulations, communicating with other scripts and files, and communicating with other software (e.g. plotting programs). NanoLanguage is not a
599:
100:, NanoLanguage includes the same functionality as Python and with the same syntax. Hence, NanoLanguage contains, among other features, common programming elements (
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are just a few examples. The input to these programs is usually a simple text file written in a code-specific format with a set of code-specific keywords.
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of atomic geometries, and different functions for density-functional theory and transport calculations.
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to calculate the total energy of a water molecule as a function of the bending angle.
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Atomistix unveils open software platform for nanotech modeling, SmallTimes, 2006
575:"SIESTA (Spanish Initiative for Electronic Simulations with Thousands of Atoms)"
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have been developed by different groups of academic researchers;
387:# Scan different bending angles and calculate the total energy
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product of
Atomistix and can be used as an interface to other
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Over the years, several electronic-structure codes based on
123:and physics are built into NanoLanguage, e.g. a
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534:List of software for nanostructures modeling
372:# Choose DFT method with default arguments
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80:codes as well as to codes utilizing e.g.
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115:In addition, a number of concepts and
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156:# Define function for molecule setup
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648:Computational chemistry software
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25:interpreted programming language
64:NanoLanguage was introduced by
23:interface built on top of the
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610:Introduction to NanoLanguage
507:" Total Energy = "
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78:density functional theory
43:density functional theory
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68:A/S as an interface to
131:and atomic units like
643:Computational science
354:MoleculeConfiguration
513:calculateTotalEnergy
495:"Angle = "
444:waterConfiguration
162:waterConfiguration
32:nanoscale systems.
121:quantum chemistry
70:Atomistix ToolKit
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653:Physics software
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577:. Archived from
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381:KohnShamMethod
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125:periodic table
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581:on 2007-09-10
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583:. Retrieved
579:the original
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137:constructors
119:relevant to
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63:
40:
37:Introduction
17:NanoLanguage
16:
15:
74:proprietary
632:Categories
585:2007-09-21
540:References
327:bondLength
285:bondLength
174:bondLength
84:, k.p, or
366:positions
222:positions
210:inUnitsOf
102:for loops
88:methods.
66:Atomistix
21:scripting
528:See also
462:Angstrom
360:elements
336:elements
255:Angstrom
133:Ångström
129:SI units
92:Features
59:Gaussian
435:degrees
216:radians
143:Example
117:objects
474:method
375:method
351:return
186:import
110:arrays
98:Python
57:, and
55:SIESTA
51:Abinit
28:Python
501:theta
492:print
480:apply
456:0.958
450:theta
423:theta
399:range
312:theta
300:theta
204:angle
198:theta
168:angle
19:is a
552:vasp
183:math
180:from
47:VASP
519:scf
486:h2o
468:scf
438:h2o
411:181
390:for
318:0.0
306:sin
294:cos
276:0.0
270:0.0
264:1.0
246:0.0
240:0.0
234:0.0
195:cos
189:sin
159:def
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Text is available under the Creative Commons Attribution-ShareAlike License. Additional terms may apply.