{"598564":{"#nid":"598564","#data":{"type":"news","title":"Google Plugs In Georgia Tech Chemistry Team\u2019s Software for its Quantum Computing Product ","body":[{"value":"\u003Cp\u003EQuantum computing has the potential to reboot everything that scientists know about present-day computing. The use of atoms and molecules to crunch data will mean faster, cheaper, and more powerful computers than ever before.\u003C\/p\u003E\r\n\r\n\u003Cp\u003EUnfortunately, practical quantum computers aren\u0026rsquo;t a reality yet. But when they are, chemistry may be the first discipline to take advantage of their power. And it\u0026rsquo;s a good bet that software from a team of Georgia Tech chemistry researchers will help make that happen.\u003C\/p\u003E\r\n\r\n\u003Cp\u003EGoogle is choosing \u003Ca href=\u0022http:\/\/www.psicode.org\/\u0022\u003EPsi4\u003C\/a\u003E as a plug-in for \u003Ca href=\u0022https:\/\/research.googleblog.com\/2017\/10\/announcing-openfermion-open-source.html\u0022\u003EOpenFermion\u003C\/a\u003E, Google\u0026rsquo;s recently launched and free open-source chemistry package for quantum computers. Psi4 is a suite of quantum chemistry programs written by a team led by \u003Ca href=\u0022http:\/\/www.chemistry.gatech.edu\/faculty\/sherrill\/\u0022\u003EDavid Sherrill\u003C\/a\u003E, a computational chemist and professor in the \u003Ca href=\u0022http:\/\/www.chemistry.gatech.edu\/\u0022\u003ESchool of Chemistry and Biochemistry\u003C\/a\u003E. The Google product takes the quantum chemistry information in Psi4 and translates it to run on a quantum computer.\u003C\/p\u003E\r\n\r\n\u003Cp\u003E\u0026ldquo;It\u0026rsquo;s always nice to have a product that people appreciate,\u0026rdquo; Sherrill says. \u0026ldquo;It gives you validation.\u0026rdquo; Sherrill cites the \u003Ca href=\u0022https:\/\/github.com\/ProjectQ-Framework\/FermiLib\/commit\/b5eed09ce1a3f9bc519d642df9e37b350b03d161\u0022\u003EGitHub page\u003C\/a\u003E for Open Fermion as an example. GitHub is a popular software developer\u0026rsquo;s platform, and it lists both Psi4 and a competing software program. \u0026ldquo;The description next to ours says in parentheses, \u0026lsquo;recommended,\u0026rsquo;\u0026rdquo; he adds with a laugh.\u003C\/p\u003E\r\n\r\n\u003Cp\u003E\u003Cstrong\u003EThe promise of quantum chemistry\u003C\/strong\u003E\u003C\/p\u003E\r\n\r\n\u003Cp\u003E\u003Ca href=\u0022https:\/\/research.googleblog.com\/\u0022\u003EGoogle\u003C\/a\u003E, \u003Ca href=\u0022https:\/\/www.microsoft.com\/en-us\/\u0022\u003EMicrosoft\u003C\/a\u003E, \u003Ca href=\u0022https:\/\/www.ibm.com\/us-en\/\u0022\u003EIBM\u003C\/a\u003E, and \u003Ca href=\u0022https:\/\/www.intel.com\/content\/www\/us\/en\/homepage.html\u0022\u003EIntel\u003C\/a\u003E are working on quantum computing projects because they recognize its potential, Sherrill says. Google reached out to Sherrill\u0026rsquo;s team in October 2016 and asked its members to modify Psi4 so they could plug it into OpenFermion.\u003C\/p\u003E\r\n\r\n\u003Cp\u003EMicrosoft, which is making a competing product, is also using Psi4. \u0026ldquo;We\u0026rsquo;re players on either side,\u0026rdquo; Sherrill says.\u003C\/p\u003E\r\n\r\n\u003Cp\u003ESeveral research teams at Tech are already applying quantum computing methods to cybersecurity and data analysis. But chemistry could be, as \u003Ca href=\u0022https:\/\/cen.acs.org\/articles\/95\/i43\/Chemistry-quantum-computings-killer-app.html\u0022\u003EChemical and Engineering News\u003C\/a\u003E recently put it, \u0026ldquo;quantum computing\u0026rsquo;s killer app.\u0026rdquo;\u003C\/p\u003E\r\n\r\n\u003Cp\u003E\u0026ldquo;There is good mathematical evidence that a quantum computer with a few hundred qubits would be able to\u0026nbsp;solve chemical and materials science questions\u0026nbsp;that are\u0026nbsp;beyond the reach of current supercomputers,\u0026rdquo; says \u003Ca href=\u0022http:\/\/www.chemistry.gatech.edu\/faculty\/brown\/\u0022\u003EKenneth Brown\u003C\/a\u003E, associate professor in the School of Chemistry and Biochemistry. Brown is former chairman of the\u0026nbsp;\u003Ca href=\u0022https:\/\/www.aps.org\/units\/dqi\/\u0022\u003EDivision of Quantum Information\u003C\/a\u003E of the \u003Ca href=\u0022https:\/\/www.aps.org\/\u0022\u003EAmerican Physical Society\u003C\/a\u003E. (Brown has accepted a position at Duke University and will be leaving Georgia Tech in January 2018.)\u003C\/p\u003E\r\n\r\n\u003Cp\u003ESherrill says applications include rational drug design, which is based on how a drug interacts with its target; crystal engineering; energy conversion and energy storage materials; and organic electronics.\u003C\/p\u003E\r\n\r\n\u003Cp\u003E\u003Cstrong\u003EA brief history of quantum computing\u003C\/strong\u003E\u003C\/p\u003E\r\n\r\n\u003Cp\u003EThe computers used by researchers like Sherrill and Brown are some of the fastest machines available. Today\u0026rsquo;s microprocessors can run mathematical operations at a billion times per second. Yet computers still rely on transistors, silicon-based microprocessors, and bits of data labeled as 1\u0026rsquo;s and 0\u0026rsquo;s.\u003C\/p\u003E\r\n\r\n\u003Cp\u003EIn quantum computing \u0026shy;\u0026ndash; based on theories first explored by physicists \u003Ca href=\u0022https:\/\/www.phy.anl.gov\/theory\/staff\/Benioff_P.html\u0022\u003EPaul Benioff\u003C\/a\u003E and \u003Ca href=\u0022https:\/\/en.wikipedia.org\/wiki\/Richard_Feynman\u0022\u003ERichard Feynman\u003C\/a\u003E in the early 1980s \u0026ndash;units of data function on the subatomic level. In this mode, they can develop an identity crisis. That\u0026rsquo;s good, because each data unit, now called a qubit, can effectively be both 1 and 0 at the same time, until a measurement is made. That means qubits can do calculations much faster, enabling more accurate simulations of larger, more complex molecules than ever before.\u003C\/p\u003E\r\n\r\n\u003Cp\u003E\u0026ldquo;You could do so many calculations. You could explore different kinds of molecules and see what their properties are,\u0026rdquo; Sherrill says. \u0026ldquo;The calculations are so expensive right now, but on a quantum computer, the calculations would be so cheap.\u0026rdquo;\u003C\/p\u003E\r\n\r\n\u003Cp\u003EGeorgia Tech is carving out a special place in the quantum computing research realm. \u0026ldquo;Tech has a history of excellent work in experimental\u0026nbsp;quantum computing,\u0026rdquo; Brown says. He\u0026rsquo;s had several collaborative grants with the \u003Ca href=\u0022http:\/\/www.quantum.gatech.edu\/home.shtml\u0022\u003EQuantum Systems\u0026nbsp;group\u003C\/a\u003E at the \u003Ca href=\u0022https:\/\/gtri.gatech.edu\/\u0022\u003EGeorgia Tech Research Institute\u003C\/a\u003E, which is working on quantum computer architecture. He also recently organized a conference for the \u003Ca href=\u0022http:\/\/crnch.gatech.edu\/\u0022\u003ECenter for Research in Novel Computer Hierarchies.\u003C\/a\u003E\u003C\/p\u003E\r\n\r\n\u003Cp\u003E\u003Cstrong\u003EA chemist who codes\u003C\/strong\u003E\u003C\/p\u003E\r\n\r\n\u003Cp\u003EAs an undergraduate at the \u003Ca href=\u0022http:\/\/web.mit.edu\u0022\u003EMassachusetts Institute of Technology (MIT)\u003C\/a\u003E in the late 1980s, Sherrill tried various subdisciplines of chemistry and found none that excited him.\u003C\/p\u003E\r\n\r\n\u003Cp\u003EYet when he realized that \u0026ldquo;you could have a job as a chemist writing software, I thought this was the greatest thing I had ever discovered,\u0026rdquo; he says. \u0026ldquo;I had a knack for computer programming. I loved that.\u0026rdquo;\u003C\/p\u003E\r\n\r\n\u003Cp\u003ESherrill started working on the precursor of the Psi4 software when he was a University of Georgia graduate student in the 1990s. He continued writing it when he joined Tech, where he has a joint appointment in the \u003Ca href=\u0022https:\/\/www.cse.gatech.edu\/\u0022\u003ESchool of Computational Science and Engineering\u003C\/a\u003E in the \u003Ca href=\u0022https:\/\/www.cc.gatech.edu\/\u0022\u003ECollege of Computing\u003C\/a\u003E.\u003C\/p\u003E\r\n\r\n\u003Cp\u003EHis Psi4 focus for the past decade has been making the software package easier to use, while adding features like databases. \u0026ldquo;That\u0026rsquo;s why I think it became so popular,\u0026rdquo; he says. \u0026ldquo;When we added automation for work flows, a lot of power users got very excited about that.\u0026rdquo;\u003C\/p\u003E\r\n\r\n\u003Cp\u003EMany of those users work at major pharmaceutical companies and at biotech startups. Sherrill says \u003Ca href=\u0022https:\/\/www.eyesopen.com\u0022\u003EOpenEye Scientific\u0026nbsp;Software\u003C\/a\u003E in New Mexico uses Psi4 to improve the efficiency of drug discovery techniques. His team recently published a \u003Ca href=\u0022http:\/\/onlinelibrary.wiley.com\/doi\/10.1002\/chem.201701031\/epdf\u0022\u003Epaper\u003C\/a\u003E on drug\u0026ndash;protein bindings in collaboration with \u003Ca href=\u0022https:\/\/www.bms.com\/\u0022\u003EBristol Myers-Squibb\u003C\/a\u003E.\u003C\/p\u003E\r\n\r\n\u003Cp\u003EMany academics and undergraduates use Psi4 for both teaching and research because it\u0026rsquo;s free, he says. The power of cheap computing is key to the promise of quantum computing.\u003C\/p\u003E\r\n\r\n\u003Cp\u003E\u0026quot;We recently published a \u003Ca href=\u0022http:\/\/aip.scitation.org\/doi\/10.1063\/1.5001028\u0022\u003Epaper\u003C\/a\u003E\u0026nbsp;that involved more than a million quantum chemistry computations.\u0026rdquo; Sherrill says. \u0026ldquo;My group and I had to have some serious talks about how we were going to run so many computations; they took many months. \u0026nbsp;On a quantum computer, these computations might take only a few days.\u0026quot;\u003C\/p\u003E\r\n\r\n\u003Cp\u003E\u0026nbsp;\u003C\/p\u003E\r\n\r\n\u003Cdiv\u003E\u0026nbsp;\u003C\/div\u003E\r\n","summary":null,"format":"limited_html"}],"field_subtitle":[{"value":"Search giant\u2019s new software could help future powerful computers unlock chemistry\u2019s secrets "}],"field_summary":[{"value":"\u003Cp\u003ESomeday, quantum computing will let researchers do faster, cheaper data processing. When that day comes, chemistry could turn out to be quantum computing\u0026#39;s killer app. Georgia Tech researchers have\u0026nbsp;written a popular suite of software programs for quantum chemistry work, and Google has announced it will use that suite in its new free, open-source quantum computing software product.\u003C\/p\u003E\r\n","format":"limited_html"}],"field_summary_sentence":[{"value":"A team of Georgia Tech chemistry researchers will have its software included in Google\u0027s new quantum computing software product."}],"uid":"34434","created_gmt":"2017-11-08 20:50:01","changed_gmt":"2017-11-09 22:24:25","author":"Renay San Miguel","boilerplate_text":"","field_publication":"","field_article_url":"","dateline":{"date":"2017-11-10T00:00:00-05:00","iso_date":"2017-11-10T00:00:00-05:00","tz":"America\/New_York"},"extras":[],"hg_media":{"598568":{"id":"598568","type":"image","title":"David Sherrill (Photo by Georgia Tech)","body":null,"created":"1510175853","gmt_created":"2017-11-08 21:17:33","changed":"1537195002","gmt_changed":"2018-09-17 14:36:42","alt":"","file":{"fid":"232810","name":"David Sherrill.tall_.jpg","image_path":"\/sites\/default\/files\/images\/David%20Sherrill.tall_.jpg","image_full_path":"http:\/\/hg.gatech.edu\/\/sites\/default\/files\/images\/David%20Sherrill.tall_.jpg","mime":"image\/jpeg","size":80822,"path_740":"http:\/\/hg.gatech.edu\/sites\/default\/files\/styles\/740xx_scale\/public\/images\/David%20Sherrill.tall_.jpg?itok=5tHm_saQ"}},"598569":{"id":"598569","type":"image","title":"Quantum mechanics can unlock more secrets of organic crystals like benzene. (Photo courtesy of David Sherrill) ","body":null,"created":"1510175950","gmt_created":"2017-11-08 21:19:10","changed":"1510175950","gmt_changed":"2017-11-08 21:19:10","alt":"","file":{"fid":"228191","name":"Benzene crystal.crop_.jpg","image_path":"\/sites\/default\/files\/images\/Benzene%20crystal.crop_.jpg","image_full_path":"http:\/\/hg.gatech.edu\/\/sites\/default\/files\/images\/Benzene%20crystal.crop_.jpg","mime":"image\/jpeg","size":289127,"path_740":"http:\/\/hg.gatech.edu\/sites\/default\/files\/styles\/740xx_scale\/public\/images\/Benzene%20crystal.crop_.jpg?itok=sqIsE3su"}},"598570":{"id":"598570","type":"image","title":"Quantum computing can assist with accurate measurements of molecular surfaces, such as this computation of the solvent-accessible region of a molecular torsion balance. (Photo courtesy of David Sherrill)","body":null,"created":"1510176086","gmt_created":"2017-11-08 21:21:26","changed":"1510176086","gmt_changed":"2017-11-08 21:21:26","alt":"","file":{"fid":"228192","name":"Molecular Torsion Balance.crop_.jpg","image_path":"\/sites\/default\/files\/images\/Molecular%20Torsion%20Balance.crop_.jpg","image_full_path":"http:\/\/hg.gatech.edu\/\/sites\/default\/files\/images\/Molecular%20Torsion%20Balance.crop_.jpg","mime":"image\/jpeg","size":535531,"path_740":"http:\/\/hg.gatech.edu\/sites\/default\/files\/styles\/740xx_scale\/public\/images\/Molecular%20Torsion%20Balance.crop_.jpg?itok=LUfb95gk"}}},"media_ids":["598568","598569","598570"],"related_links":[{"url":"https:\/\/www.cos.gatech.edu\/hg\/item\/582689","title":"Kenneth Brown To Attend White House Forum on Quantum Information Science"}],"groups":[{"id":"1278","name":"College of Sciences"},{"id":"85951","name":"School of Chemistry and Biochemistry"}],"categories":[{"id":"141","name":"Chemistry and Chemical Engineering"}],"keywords":[{"id":"4896","name":"College of Sciences"},{"id":"166928","name":"School of Chemistry and Biochemistry"},{"id":"13933","name":"David Sherrill"},{"id":"172485","name":"Kenneth Brown"},{"id":"4359","name":"quantum computing"},{"id":"6723","name":"computational chemistry"},{"id":"167449","name":"software"},{"id":"176196","name":"OpenFermion"},{"id":"3165","name":"google"},{"id":"176118","name":"open-source software"},{"id":"15801","name":"PSI4"},{"id":"5926","name":"Molecules"},{"id":"95271","name":"qubits"}],"core_research_areas":[{"id":"145171","name":"Cybersecurity"},{"id":"39431","name":"Data Engineering and Science"},{"id":"39471","name":"Materials"}],"news_room_topics":[],"event_categories":[],"invited_audience":[],"affiliations":[],"classification":[],"areas_of_expertise":[],"news_and_recent_appearances":[],"phone":[],"contact":[{"value":"\u003Cp\u003ERenay San Miguel\u003Cbr \/\u003E\r\nCommunications Officer\/Science Writer\u003Cbr \/\u003E\r\nCollege of Sciences\u003Cbr \/\u003E\r\n404-894-5209\u003C\/p\u003E\r\n\r\n\u003Cp\u003E\u0026nbsp;\u003C\/p\u003E\r\n","format":"limited_html"}],"email":["renay.san@cos.gatech.edu"],"slides":[],"orientation":[],"userdata":""}}}