aspuru-list November 2013

aspuru-list@lists.fas.harvard.edu

34 participants
83 discussions

[Aspuru-Guzik group list] [qip] quantum memory

by Ramis Movassagh

Dear all, This might be of interest to some of us: http://www.bbc.co.uk/news/science-environment-24934786 I read on it a few days ago elsewhere too. Best, Ramis _______________________________________________ qip mailing list qip(a)mit.edu http://mailman.mit.edu/mailman/listinfo/qip

10 years, 5 months

[Aspuru-Guzik group list] Flaskbox Update - the command line tool

by Carolina Román-Salgado

Hi Everyone: We we have our first version of the command line tool. I am sure that you will be able to give us lots of improvements. It would have been ready at the end of last week, but we found some very interesting issues with Unicode files and the OS.WALK library (it passes strings not Unicode which causes lots of problems depending on your operating system). If anyone is interested we can go into details. NOTE: at this time we are only supporting Unix operating systems - we will support windows soon. To use the tool please do the following: 1. Go to http://alphatest.flaskbox.com/accounts/register to create a user account. When you register you will get a link to download the tool. 2. Download and save the command line tool into a directory where you can find it. 3. Select a directory with a small number of files and enter the following command: python fbx.py --username <your user name> --password <your password> --path ./ --project test 4. The first time you run the tool it will test for the dependencies to make sure that the tool can run. If it needs something it will tell you what to install. If everything works, the team will get an email to activate you account. 5. We will send you an email when everything is set up and you can use the tool. 6. Use the Flaskbox command line tool whenever you want to archive data. If you have any questions or run into any issues, please feel free to call Kai at 312.560.9098 any time of day or night. As always, thank you for participating in the alpha test. We look forward to your feedback. With Respect, Team Flaskbox

10 years, 5 months

[Aspuru-Guzik group list] Fwd: Announcement for Colloquium Speaker Joseph Polchinski, UCSB, on 11/25/13

by Martin Blood-Forsythe

For those of you who like other areas of theoretical physics, this promises to be a lively talk about a topic that is being hotly debated at the moment. Cheers, -Martin ---------- Forwarded message ---------- From: Maynard, Dayle <maynard(a)fas.harvard.edu> Date: Tue, Nov 19, 2013 at 2:09 PM Subject: Announcement for Colloquium Speaker Joseph Polchinski, UCSB, on *Harvard Physics Colloquium* November 25, 2013 4:15 p.m.-5:15 p.m. in Jefferson 250 Tea served in Jefferson 450 @ 3:30 p.m. *"The Black Hole Information Paradox, Alive and Kicking"* Joseph Polchinski UCSB * Thought experiments have played an important role in the discovery of the laws of physics. For the unification of quantum mechanics and gravity, where the phenomena take place in extreme regimes, they are crucial. Hawking’s 1976 paper “Breakdown of Predictability in Gravitational Collapse” presented one of the great thought experiments in the history of physics, arguing that black holes destroy information in a way that requires a modification of quantum mechanics. Skeptics for years failed to poke holes in Hawking's argument, but concluded that if quantum mechanics is to be saved then our understanding of spacetime must break down in a radical way. For a time it seemed that Maldacena's discovery of gauge/gravity duality had resolved the issue, but recent developments have opened new questions.* For announcement poster please go to: http://www.physics.harvard.edu/events/colloquium.pdf

10 years, 5 months

[Aspuru-Guzik group list] Please hold December 19th - Social Event - Mandatory Attendance (2-5 PM)

by Marlon Cummings

More will follow. ----------------- Marlon G. Cummings Lab Manager, Aspuru-Guzik Group Mallinckrodt M112 Department of Chemistry and Chemical Biology Harvard University 12 Oxford Street Cambridge, MA 02138 617-496-9964 617-496-9411 (fax) http://aspuru.chem.harvard.edu/

10 years, 5 months

[Aspuru-Guzik group list] [qip] of possible interest

by Edward Farhi

Joint cosmology seminar at MIT: Tuesday, November 19, 2013, 2:45 pm Cosman Seminar Room Center for Theoretical Physics Building 6C, Room 6C-442 Massachusetts Institute of Technology Refreshments at 2:30 in the same room Testing Quantum Mechanics and Bell's Inequality with Observations of Causally Disconnected Cosmological Events Andrew Friedman MIT Abstract: I will discuss a thought experiment which would leverage cosmology to test quantum mechanics using astronomical observations. Specifically, we aim to close the "settings-independence" loophole in experimental tests of Bell's inequality by choosing the detector settings (e.g. polarizer orientations) using real-time observations of causally disconnected cosmic sources. This would help close one of the most important remaining Bell test loopholes whereby a local hidden variable theory could mimic the quantum predictions if the experimental settings choices shared even a small correlation due to unknown local causal influences prior to the experiment. The talk will focus on the theoretical cosmology constraints needed to choose optimal sources for such an experiment, describing general conditions for pairs of cosmic events with arbitrary redshifts and angular separations to have shared causal pasts in Friedman-Lemaitre-Robertson-Walker universes with arbitrary curvature, includi! ng flat, dark energy dominated, accelerating universes like our own. While causally disjoint patches of the cosmic microwave background radiation at redshift $z \sim 1090$ could be used to set the detectors, $z > 3.65$ quasars observed at optical wavelengths are arguably the optimal candidate source pairs using present technology that meet the condition of having no shared causal past since the end of any period of inflation, 13.82 Gyr ago. Results are illustrated for our universe with causal structure animations to help visualize the intersections of past light cones for arbitrary event pairs. _______________________________________________ qip mailing list qip(a)mit.edu http://mailman.mit.edu/mailman/listinfo/qip

10 years, 5 months

[Aspuru-Guzik group list] ITAMP topical lunch discussion: Thursday November 21 @ 12:00

by tony.lee＠cfa.harvard.edu

On Thursday, November 21, there will be an ITAMP topical lunch discussion. Location: B-106 @ Center for Astrophysics (60 Garden Street) Directions: after entering the lobby of the CfA, turn right to enter the hallway of the B building. In the hallway, turn right again, and B-106 is there. Time: 12:00-1:30 As always pizza will be served. Speaker: Guin-Dar Lin Title: Superradiance and cooperativity -- A mean-field approach for variant systems Abstract: Cooperative effects, which arise from the exchange interaction between particles, are interesting quantum many-body phenomena. A very important example is superradiance, also known as superfluorescence. As first predicted by Dicke in 1954, superradiance describes a drastic increase of radiation due to presence of identical particles, along with the build-up of collective dipoles. In order to catch the mechanism and study the dynamics, we develop a mean-field approach which takes into account the inter-particle coherence. Further, with this method, we are able to investigate the role of dipole-dipole interaction, and other associated phenomena, e.g. the collective Lamb shift.

10 years, 5 months

[Aspuru-Guzik group list] Marlon on Vacation - Nov 27 - Dec 2

by Marlon Cummings

Friends: I''ll be away from the office from 11/27 - Dec 2, returning on Dec. 3rd. Best, MC ------------------- Marlon G. Cummings Lab Manager, Aspuru-Guzik Group Mallinckrodt M112 Department of Chemistry and Chemical Biology Harvard University 12 Oxford Street Cambridge, MA 02138 617-496-9964 617-496-9411 (fax) http://aspuru.chem.harvard.edu/

10 years, 5 months

[Aspuru-Guzik group list] Fwd: Q-Chem 4.1.1 is Released

by Alan Aspuru-Guzik

Dear all, See below. Many interesting new features like X-Pol Alan ---------- Forwarded message ---------- From: *Q-Chem Announcement* Date: Monday, November 18, 2013 Subject: Q-Chem 4.1.1 is Released To: alan(a)aspuru.com <http://click.icptrack.com/icp/relay.php?r=79619034&msgid=1150642&act=T52X&c…> *Announcing Q-Chem 4.1.1* <http://click.icptrack.com/icp/relay.php?r=79619034&msgid=1150642&act=T52X&c…> Q-Chem is pleased to bring you our latest release: Q-Chem 4.1.1. This version is packed with many new features and new feature enhancements. In addition, enhanced performance means Q-Chem 4.1.1 will make your computational work run more efficiently so you can be more productive. Upgrade today! ------------------------------ *What's new in Q-Chem 4.1* - Improved parallel performance at all levels including new OpenMP capabilities for SCF/DFT, MP2, integral transformation and coupled cluster theory; - Significantly enhanced ECP capabilities，especially for gradient and frequency calculations; - TDDFT energy calculation with M06, M08 and M11-series of functionals; - XYGJ-OS analytical energy gradient; - TDDFT/C-PCM excitation energies, gradient, and Hessian; - RI/Cholesky decomposition implementation of CCSD and EOM-CCSD enabling application to larger systems; - Attenuated MP2 theory with much more accurate results than MP2 for intermolecular interactions; - Extended RAS-nSF for studying excited states; - Potential energy surface scans; - Automatic transition structure search algorithms by the freezing string method with approximate Hessian; - fEFP method extending EFP to macromolecules; - Extension of the ALMO/EDA to unrestricted cases; - Symmetry-adapted perturbation theory for intermolecular interaction energy decomposition analysis; - XPol monomer-based SCF calculations of many-body polarization effects in linear-scaling time; - A new method of evaluating localized atomic magnetic moments and correlated bond orders within DFT; - T-Chem quantum transport code implementing state of the art description of the non-equilibrium conditions affecting the molecular bridge; - Searchable online version of our pdf manual; - And many other features. The latest improvements in Q-Chem 4.1.1 include a more stable OpenMP-parallel SCF code, and the overhauled Effective Fragment Potential (EFP) module based on Dr. Ilya Kaliman's libefp (libefp.org). For a complete listing please read the release log here<http://click.icptrack.com/icp/relay.php?r=79619034&msgid=1150642&act=T52X&c…> . ------------------------------ *Top Reasons to Buy Q-Chem 4.1* - Q-Chem is one of the most full featured quantum chemistry packages. It is under active developement by the most reputable research groups in the field. - It runs fast, thanks to our aggressively fine-tuned electron integral and DFT algorithms. - Q-Chem has seamless integration with IQmol - a modern molecular builder and visualizer featuring a remote job submission capability. IQmol is free to download. - No requirement to have additional add-on software (like Gaussian’s Linda) to be able to run Q-Chem on multiple processors. - Premium customer support by email, as well as by phone and online conversations as a timesaving option. - Stay on top of the latest method developments in the field. With our state-of-the-art in-house code development/management system we are able to deliver these latest research achievements to our customers at the earliest time possible. - Q-Chem 4.1 is a significant improvement over previous releases. Happy computing! Q-Chem Team <http://click.icptrack.com/icp/relay.php?r=79619034&msgid=1150642&act=T52X&c…> Fast and robust. Check out the new features in 4.1.1 >> <http://click.icptrack.com/icp/relay.php?r=79619034&msgid=1150642&act=T52X&c…> <http://click.icptrack.com/icp/relay.php?r=79619034&msgid=1150642&act=T52X&c…> Our next webinar will be presented by Prof. Martin Head-Gordon on the features of Q-Chem 4.1. <http://click.icptrack.com/icp/relay.php?r=79619034&msgid=1150642&act=T52X&c…> Webinar series video archive at Youtube >><http://click.icptrack.com/icp/relay.php?r=79619034&msgid=1150642&act=T52X&c…> ------------------------------ Join our Facebook<http://click.icptrack.com/icp/relay.php?r=79619034&msgid=1150642&act=T52X&c…>fans to tell us what you think of Q-Chem 4.1.1<http://click.icptrack.com/icp/relay.php?r=79619034&msgid=1150642&act=T52X&c…>, and feel free to e-mail us at any time with any questions you may have: office(a)q-chem.com <javascript:_e({}, 'cvml', 'office(a)q-chem.com');>*.* This message was sent from Q-Chem Announcement to alan(a)aspuru.com<javascript:_e({}, 'cvml', 'alan(a)aspuru.com');>. It was sent from: Q-Chem, 6601 Owens Drive, Suite 105, Pleasanton, CA 94588. You can modify/update your subscription via the link below. [image: q-chem.com] <http://www.q-chem.com> Manage Your Subscription <http://app.icontact.com/icp/mmail-mprofile.pl?r=79619034&l=153153&s=T52X&m=…> -- Alán Aspuru-Guzik | Professor of Chemistry and Chemical Biology Harvard University | 12 Oxford Street, Room M113 | Cambridge, MA 02138 (617)-384-8188 | http://aspuru.chem.harvard.edu | http://about.me/aspuru

10 years, 5 months

[Aspuru-Guzik group list] Group Travel - November to January

by Marlon Cummings

Dear Friends: With the Thanksgiving holiday right around the corner, and Christmas/holiday break only a month away, if you are traveling for an extended period, please forward your travel dates to our office. Thanks, Marlon and Cynthia. --------------------- Marlon G. Cummings Lab Manager, Aspuru-Guzik Group Mallinckrodt M112 Department of Chemistry and Chemical Biology Harvard University 12 Oxford Street Cambridge, MA 02138 617-496-9964 617-496-9411 (fax) http://aspuru.chem.harvard.edu/

10 years, 5 months

[Aspuru-Guzik group list] MOVES OF HOME DIRECTORES... IMPORTANT ODYSSEY INFO

by Alan Aspuru-Guzik

Dear all, I just got confirmation that tomorrow from 8-10 AM the following 2 file systems: Aspuru_Lab and Aspuru_Lab2 Will be unavailable as they are being migrated. Please stop any calculations that use them by 8 AM tomorrow. Sorry for the short notice! Alan Alán Aspuru-Guzik | Professor of Chemistry and Chemical Biology Harvard University | 12 Oxford Street, Room M113 | Cambridge, MA 02138 (617)-384-8188 | http://aspuru.chem.harvard.edu | http://about.me/aspuru

10 years, 5 months

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aspuru-list November 2013