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</div> </div> </div> </div> </div> </nav> </div> </div> </div> <div class="vector-column-end"> <div class="vector-sticky-pinned-container"> <nav class="vector-page-tools-landmark" aria-label="Page tools"> <div id="vector-page-tools-pinned-container" class="vector-pinned-container"> </div> </nav> <nav class="vector-appearance-landmark" aria-label="Appearance"> <div id="vector-appearance-pinned-container" class="vector-pinned-container"> <div id="vector-appearance" class="vector-appearance vector-pinnable-element"> <div class="vector-pinnable-header vector-appearance-pinnable-header vector-pinnable-header-pinned" data-feature-name="appearance-pinned" data-pinnable-element-id="vector-appearance" data-pinned-container-id="vector-appearance-pinned-container" data-unpinned-container-id="vector-appearance-unpinned-container" > <div class="vector-pinnable-header-label">Appearance</div> <button class="vector-pinnable-header-toggle-button vector-pinnable-header-pin-button" data-event-name="pinnable-header.vector-appearance.pin">move to sidebar</button> <button class="vector-pinnable-header-toggle-button vector-pinnable-header-unpin-button" data-event-name="pinnable-header.vector-appearance.unpin">hide</button> </div> </div> </div> </nav> </div> </div> <div id="bodyContent" class="vector-body" aria-labelledby="firstHeading" data-mw-ve-target-container> <div class="vector-body-before-content"> <div class="mw-indicators"> </div> <div id="siteSub" class="noprint">From Wikipedia, the free encyclopedia</div> </div> <div id="contentSub"><div id="mw-content-subtitle"></div></div> <div id="mw-content-text" class="mw-body-content"><div class="mw-content-ltr mw-parser-output" lang="en" dir="ltr"><p><b>QuantumATK</b> (formerly <b><a href="/wiki/Atomistix" title="Atomistix">Atomistix</a> ToolKit</b> or <b>ATK</b>) is a commercial software for atomic-scale <a href="/wiki/Computer_model" class="mw-redirect" title="Computer model">modeling</a> and simulation of <a href="/wiki/Nanotechnology" title="Nanotechnology">nanosystems</a>. The software was originally developed by <a href="/wiki/Atomistix" title="Atomistix">Atomistix</a> A/S, and was later acquired by QuantumWise following the Atomistix bankruptcy.<sup id="cite_ref-1" class="reference"><a href="#cite_note-1"><span class="cite-bracket">[</span>1<span class="cite-bracket">]</span></a></sup> QuantumWise was then acquired by <a href="/wiki/Synopsys" title="Synopsys">Synopsys</a> in 2017.<sup id="cite_ref-2" class="reference"><a href="#cite_note-2"><span class="cite-bracket">[</span>2<span class="cite-bracket">]</span></a></sup> </p><p>Atomistix ToolKit is a further development of TranSIESTA-C, which in turn in based on the technology, models, and algorithms developed in the academic codes TranSIESTA,<sup id="cite_ref-3" class="reference"><a href="#cite_note-3"><span class="cite-bracket">[</span>3<span class="cite-bracket">]</span></a></sup> and McDCal,<sup id="cite_ref-4" class="reference"><a href="#cite_note-4"><span class="cite-bracket">[</span>4<span class="cite-bracket">]</span></a></sup> employing localized basis sets as developed in <a href="/wiki/SIESTA_(computer_program)" title="SIESTA (computer program)">SIESTA</a>.<sup id="cite_ref-5" class="reference"><a href="#cite_note-5"><span class="cite-bracket">[</span>5<span class="cite-bracket">]</span></a></sup> </p> <meta property="mw:PageProp/toc" /> <div class="mw-heading mw-heading2"><h2 id="Features">Features</h2><span class="mw-editsection"><span class="mw-editsection-bracket">[</span><a href="/w/index.php?title=Atomistix_ToolKit&action=edit&section=1" title="Edit section: Features"><span>edit</span></a><span class="mw-editsection-bracket">]</span></span></div> <p>Atomistix ToolKit combines <a href="/wiki/Density_functional_theory" title="Density functional theory">density functional theory</a> with non-equilibrium <a href="/wiki/Green%27s_functions" class="mw-redirect" title="Green's functions">Green's functions</a> for <a href="/wiki/First_principles" class="mw-redirect" title="First principles">first principles</a> <a href="/wiki/Electronic_structure" class="mw-redirect" title="Electronic structure">electronic structure</a> and transport calculations of </p> <ul><li>electrode—nanostructure—electrode systems (two-probe systems)</li> <li><a href="/wiki/Molecules" class="mw-redirect" title="Molecules">molecules</a></li> <li>periodic systems (bulk <a href="/wiki/Crystals" class="mw-redirect" title="Crystals">crystals</a> and <a href="/wiki/Carbon_nanotube" title="Carbon nanotube">nanotubes</a>)</li></ul> <p>The key features are </p> <ul><li>Calculation of transport properties of two-probe systems under an applied bias voltage</li> <li>Calculation of energy spectra, wave functions, electron densities, atomic forces, effective potentials etc.</li> <li>Calculation of spin-polarized physical properties</li> <li>Geometry optimization</li> <li>A <a href="/wiki/Python_(programming_language)" title="Python (programming language)">Python</a>-based <a href="/wiki/NanoLanguage" title="NanoLanguage">NanoLanguage</a> scripting environment</li></ul> <div class="mw-heading mw-heading2"><h2 id="See_also">See also</h2><span class="mw-editsection"><span class="mw-editsection-bracket">[</span><a href="/w/index.php?title=Atomistix_ToolKit&action=edit&section=2" title="Edit section: See also"><span>edit</span></a><span class="mw-editsection-bracket">]</span></span></div> <ul><li><a href="/wiki/Atomistix_Virtual_NanoLab" title="Atomistix Virtual NanoLab">Atomistix Virtual NanoLab</a> — a graphical user interface</li> <li><a href="/wiki/NanoLanguage" title="NanoLanguage">NanoLanguage</a></li> <li><a href="/wiki/Atomistix" title="Atomistix">Atomistix</a></li> <li><a href="/wiki/Quantum_chemistry_computer_programs" class="mw-redirect" title="Quantum chemistry computer programs">Quantum chemistry computer programs</a></li> <li><a href="/wiki/List_of_software_for_molecular_mechanics_modeling" class="mw-redirect" title="List of software for molecular mechanics modeling">Molecular mechanics programs</a></li></ul> <div class="mw-heading mw-heading2"><h2 id="References">References</h2><span class="mw-editsection"><span class="mw-editsection-bracket">[</span><a href="/w/index.php?title=Atomistix_ToolKit&action=edit&section=3" title="Edit section: References"><span>edit</span></a><span class="mw-editsection-bracket">]</span></span></div> <div class="mw-references-wrap"><ol class="references"> <li id="cite_note-1"><span class="mw-cite-backlink"><b><a href="#cite_ref-1">^</a></b></span> <span class="reference-text"><style data-mw-deduplicate="TemplateStyles:r1238218222">.mw-parser-output cite.citation{font-style:inherit;word-wrap:break-word}.mw-parser-output .citation q{quotes:"\"""\"""'""'"}.mw-parser-output .citation:target{background-color:rgba(0,127,255,0.133)}.mw-parser-output .id-lock-free.id-lock-free a{background:url("//upload.wikimedia.org/wikipedia/commons/6/65/Lock-green.svg")right 0.1em center/9px no-repeat}.mw-parser-output .id-lock-limited.id-lock-limited a,.mw-parser-output .id-lock-registration.id-lock-registration a{background:url("//upload.wikimedia.org/wikipedia/commons/d/d6/Lock-gray-alt-2.svg")right 0.1em center/9px no-repeat}.mw-parser-output .id-lock-subscription.id-lock-subscription a{background:url("//upload.wikimedia.org/wikipedia/commons/a/aa/Lock-red-alt-2.svg")right 0.1em center/9px no-repeat}.mw-parser-output .cs1-ws-icon a{background:url("//upload.wikimedia.org/wikipedia/commons/4/4c/Wikisource-logo.svg")right 0.1em center/12px no-repeat}body:not(.skin-timeless):not(.skin-minerva) .mw-parser-output .id-lock-free a,body:not(.skin-timeless):not(.skin-minerva) .mw-parser-output .id-lock-limited a,body:not(.skin-timeless):not(.skin-minerva) .mw-parser-output .id-lock-registration a,body:not(.skin-timeless):not(.skin-minerva) .mw-parser-output .id-lock-subscription a,body:not(.skin-timeless):not(.skin-minerva) .mw-parser-output .cs1-ws-icon a{background-size:contain;padding:0 1em 0 0}.mw-parser-output .cs1-code{color:inherit;background:inherit;border:none;padding:inherit}.mw-parser-output .cs1-hidden-error{display:none;color:var(--color-error,#d33)}.mw-parser-output .cs1-visible-error{color:var(--color-error,#d33)}.mw-parser-output .cs1-maint{display:none;color:#085;margin-left:0.3em}.mw-parser-output .cs1-kern-left{padding-left:0.2em}.mw-parser-output .cs1-kern-right{padding-right:0.2em}.mw-parser-output .citation .mw-selflink{font-weight:inherit}@media screen{.mw-parser-output .cs1-format{font-size:95%}html.skin-theme-clientpref-night .mw-parser-output .cs1-maint{color:#18911f}}@media screen and (prefers-color-scheme:dark){html.skin-theme-clientpref-os .mw-parser-output .cs1-maint{color:#18911f}}</style><cite class="citation web cs1"><a rel="nofollow" class="external text" href="http://quantumwise.com/component/content/article/6-announcement-from-the-ceo">"QuantumATK Atomic-Scale Modeling for Semiconductor & Materials"</a>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Abook&rft.genre=unknown&rft.btitle=QuantumATK+Atomic-Scale+Modeling+for+Semiconductor+%26+Materials&rft_id=http%3A%2F%2Fquantumwise.com%2Fcomponent%2Fcontent%2Farticle%2F6-announcement-from-the-ceo&rfr_id=info%3Asid%2Fen.wikipedia.org%3AAtomistix+ToolKit" class="Z3988"></span></span> </li> <li id="cite_note-2"><span class="mw-cite-backlink"><b><a href="#cite_ref-2">^</a></b></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite class="citation web cs1"><a rel="nofollow" class="external text" href="https://news.synopsys.com/2017-09-18-Synopsys-Strengthens-Design-Technology-Co-Optimization-Solution-with-Acquisition-of-QuantumWise">"Synopsys Strengthens Design-Technology Co-Optimization Solution with Acquisition of QuantumWise"</a>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Abook&rft.genre=unknown&rft.btitle=Synopsys+Strengthens+Design-Technology+Co-Optimization+Solution+with+Acquisition+of+QuantumWise&rft_id=https%3A%2F%2Fnews.synopsys.com%2F2017-09-18-Synopsys-Strengthens-Design-Technology-Co-Optimization-Solution-with-Acquisition-of-QuantumWise&rfr_id=info%3Asid%2Fen.wikipedia.org%3AAtomistix+ToolKit" class="Z3988"></span></span> </li> <li id="cite_note-3"><span class="mw-cite-backlink"><b><a href="#cite_ref-3">^</a></b></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFBrandbygeMozosOrdejónTaylor2002" class="citation journal cs1">Brandbyge, Mads; Mozos, José-Luis; Ordejón, Pablo; Taylor, Jeremy; Stokbro, Kurt (2002). "Density-functional method for nonequilibrium electron transport". <i>Physical Review B</i>. <b>65</b> (16): 165401. <a href="/wiki/ArXiv_(identifier)" class="mw-redirect" title="ArXiv (identifier)">arXiv</a>:<span class="id-lock-free" title="Freely accessible"><a rel="nofollow" class="external text" href="https://arxiv.org/abs/cond-mat/0110650">cond-mat/0110650</a></span>. <a href="/wiki/Bibcode_(identifier)" class="mw-redirect" title="Bibcode (identifier)">Bibcode</a>:<a rel="nofollow" class="external text" href="https://ui.adsabs.harvard.edu/abs/2002PhRvB..65p5401B">2002PhRvB..65p5401B</a>. <a href="/wiki/Doi_(identifier)" class="mw-redirect" title="Doi (identifier)">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1103%2FPhysRevB.65.165401">10.1103/PhysRevB.65.165401</a>. <a href="/wiki/S2CID_(identifier)" class="mw-redirect" title="S2CID (identifier)">S2CID</a> <a rel="nofollow" class="external text" href="https://api.semanticscholar.org/CorpusID:44943573">44943573</a>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.jtitle=Physical+Review+B&rft.atitle=Density-functional+method+for+nonequilibrium+electron+transport&rft.volume=65&rft.issue=16&rft.pages=165401&rft.date=2002&rft_id=info%3Aarxiv%2Fcond-mat%2F0110650&rft_id=https%3A%2F%2Fapi.semanticscholar.org%2FCorpusID%3A44943573%23id-name%3DS2CID&rft_id=info%3Adoi%2F10.1103%2FPhysRevB.65.165401&rft_id=info%3Abibcode%2F2002PhRvB..65p5401B&rft.aulast=Brandbyge&rft.aufirst=Mads&rft.au=Mozos%2C+Jos%C3%A9-Luis&rft.au=Ordej%C3%B3n%2C+Pablo&rft.au=Taylor%2C+Jeremy&rft.au=Stokbro%2C+Kurt&rfr_id=info%3Asid%2Fen.wikipedia.org%3AAtomistix+ToolKit" class="Z3988"></span></span> </li> <li id="cite_note-4"><span class="mw-cite-backlink"><b><a href="#cite_ref-4">^</a></b></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFTaylorGuoWang2001" class="citation journal cs1">Taylor, Jeremy; Guo, Hong; Wang, Jian (2001). <a rel="nofollow" class="external text" href="https://dx.doi.org/10.1103/PhysRevB.63.245407">"Ab initiomodeling of quantum transport properties of molecular electronic devices"</a>. <i>Physical Review B</i>. <b>63</b> (24): 245407. <a href="/wiki/Bibcode_(identifier)" class="mw-redirect" title="Bibcode (identifier)">Bibcode</a>:<a rel="nofollow" class="external text" href="https://ui.adsabs.harvard.edu/abs/2001PhRvB..63x5407T">2001PhRvB..63x5407T</a>. <a href="/wiki/Doi_(identifier)" class="mw-redirect" title="Doi (identifier)">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1103%2FPhysRevB.63.245407">10.1103/PhysRevB.63.245407</a>. <a href="/wiki/Hdl_(identifier)" class="mw-redirect" title="Hdl (identifier)">hdl</a>:<span class="id-lock-free" title="Freely accessible"><a rel="nofollow" class="external text" href="https://hdl.handle.net/10722%2F43343">10722/43343</a></span>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.jtitle=Physical+Review+B&rft.atitle=Ab+initiomodeling+of+quantum+transport+properties+of+molecular+electronic+devices&rft.volume=63&rft.issue=24&rft.pages=245407&rft.date=2001&rft_id=info%3Ahdl%2F10722%2F43343&rft_id=info%3Adoi%2F10.1103%2FPhysRevB.63.245407&rft_id=info%3Abibcode%2F2001PhRvB..63x5407T&rft.aulast=Taylor&rft.aufirst=Jeremy&rft.au=Guo%2C+Hong&rft.au=Wang%2C+Jian&rft_id=https%3A%2F%2Fdx.doi.org%2F10.1103%2FPhysRevB.63.245407&rfr_id=info%3Asid%2Fen.wikipedia.org%3AAtomistix+ToolKit" class="Z3988"></span></span> </li> <li id="cite_note-5"><span class="mw-cite-backlink"><b><a href="#cite_ref-5">^</a></b></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFSolerArtachoGaleGarcía2002" class="citation journal cs1">Soler, José M.; 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