aspuru-list May 2013

aspuru-list@lists.fas.harvard.edu

38 participants
92 discussions

[Aspuru-Guzik group list] Free black vinyl couch-bed with 3 storage drawers

by Aspuru

Dear group members, Dori and I are rearranging furniture at home and will not need this couch-bed anymore. It cost us originally 500 back in the bay area circa 2005. We used to have it in our living room when I was a postdoc. It is well preserved and has great storage drawers. It is *free* to the first group member that agrees to come to my house (Cambrigeport) and take it away before next Saturday when we have other furniture come in. It is great as a guest bed! I will send another picture of it in the next message. Again, first come, first-serve. Alan Aspuru-Guzik Associate Professor Harvard University http://aspuru.chem.harvard.edu Sent from my mobile. Please pardon any typos.

9 years, 11 months

[Aspuru-Guzik group list] A Nation Torn...

by Welch, Jonathan

AUSTRIAN FORCES SPILT IN WHAT OFFICIALS ARE DECLARING A "WTF?" [cid:96CAD8B4-D0E7-4E85-92E7-56DABBFF1224@riemann.indirectproof.net] Tensions have been high in the Austria-Hungarian empire since it was revealed that warring nations surrounding the small empire, have been working for months to plant spies in high governmental positions. This news came in the form of a shocking letter, which included the following self explanatory photo. [cid:6749B85E-5EE2-44AB-AC23-F83261C6B60A@riemann.indirectproof.net] The nations three armies were given three different sets of orders through three official channels. A sharply dressed official in her majesty's royal broom closet commented, "In a cat's eye, all things belong to cats." The confusion has caused a splitting of the austrian forces, and we are all left with the sentiment, “People who try to pretend they're superior make it so much harder for those of us who really are,” firmly in our hearts.

10 years, 10 months

[Aspuru-Guzik group list] Pizza in the kitchen

by Sawaya, Nicolas

10 years, 10 months

[Aspuru-Guzik group list] Machine Learning of Molecular Electronic Properties in Chemical Compound Space

by Xavier Andrade

Hi, This paper appeared today in the arXiv. I think it can be interesting for some people in the group. In fact, I think the CEP would be a nice training/test set for such a model. Xavier ----------------------------------------------------- Machine Learning of Molecular Electronic Properties in Chemical Compound Space Grégoire Montavon, Matthias Rupp, Vivekanand Gobre, Alvaro Vazquez-Mayagoitia, Katja Hansen, Alexandre Tkatchenko, Klaus-Robert Müller, O. Anatole von Lilienfeld (Submitted on 30 May 2013) The combination of modern scientific computing with electronic structure theory can lead to an unprecedented amount of data amenable to intelligent data analysis for the identification of meaningful, novel, and predictive structure-property relationships. Such relationships enable high-throughput screening for relevant properties in an exponentially growing pool of virtual compounds that are synthetically accessible. Here, we present a machine learning (ML) model, trained on a data base of \textit{ab initio} calculation results for thousands of organic molecules, that simultaneously predicts multiple electronic ground- and excited-state properties. The properties include atomization energy, polarizability, frontier orbital eigenvalues, ionization potential, electron affinity, and excitation energies. The ML model is based on a deep multi-task artificial neural network, exploiting underlying correlations between various molecular properties. The input is identical to \emph{ab initio} methods, \emph{i.e.} nuclear charges and Cartesian coordinates of all atoms. For small organic molecules the accuracy of such a "Quantum Machine" is similar, and sometimes superior, to modern quantum-chemical methods---at negligible computational cost. http://arxiv.org/abs/1305.7074

10 years, 10 months

[Aspuru-Guzik group list] Fwd: [ PSI-K ] 6th School & Workshop on TDDFT

by Xavier Andrade

Hi all, This is a good opportunity if you want to learn about TDDFT, meet the people in the field, and enjoy two weeks in the Pyrenees skiing and eating chuleton. Usually there is funding from NSF for US researchers. Xavier ------------------------------------------------------- Dear Colleagues, This is to announce the 6th International School and Workshop on "Time-Dependent Density-Functional Theory: Prospects and Applications" which will be held Jan 5th -- Jan 17th 2014 at the beautiful Centro de Ciencias de Benasque Pedro Pascual (Benasque, Spain; http://benasque.org/) Please see http://benasque.org/2014tddft/ for details, and read more below! Location/Timing: We plan to organize this event at the “Centro de Ciencias de Benasque Pedro Pascual”, Benasque, Spain (http://benasque.org/), from January 5th, 2014 to January 17th, 2014. Benasque is a beautiful town in the heart of the Pyrenees. The school will take place from Janary 5th to January 13th, and the workshop will start January 14th and finish on January 17th. Participants: The call for participation will be mainly directed to students and scientists specialized on computational physics, quantum chemistry and biophysics. We will limit the number of students to the school to 40 and participants to the workshop to less than 100, in order to ensure a maximum interaction between all the scientists participating. Attendance of graduate students and post-docs will be strongly encouraged through the inclusion of short contributed talks and a poster session. Furthermore, we will award to PhD students who present an outstanding poster short oral presentations. Applications/Support: All persons who wish to participate should fill out the application form at: http://benasque.org/2014tddft/ In the comments section, please indicate if you wish to participate in the Summer Summer School or in the Workshop (or in both). For participants coming from the USA, please check the following address for support: http://www.mcc.uiuc.edu/ School only: As we have a very limited number of places for the school, students will be selected from among an open pool of applicants who have demonstrated a strong interest in computational sciences, applied to chemistry, physics, materials science and biology. Therefore, in order that we can make a reasonable selection, we ask that *all* candidates include in the comments section the following information: *) Date of birth, gender *) Motivation/Why they want to come (just a couple of lines is enough) *) What is their current and previous positions (if PhD or Post-doc state your supervisor). We will *not* accept applications that do not include this information. Furthermore, we will give priority to students willing to participate in both the Summer School and the Workshop. We also have a very limited number of grants available that cover traveling and part of the stay in Benasque. If you want to apply for a grant, please indicate explicitly that you wish to be supported in the comments section, and explain why (just a couple of lines is enough). We will inform you about the grant in early autumn. Organizers: A. Castro, ARAID Foundation - Institute for Biocomputation and Physics of Complex Systems (BIFI), Universidad de Zaragoza, Spain E. K. U. Gross, Max-Planck-Institut für Mikrostrukturphysik, Halle, Germany N. Maitra, Department of Physics and Astronomy, Hunter College of the City University of New York, US. F. Nogueira, Dep. de Física, Faculdade de Ciencias e Tecnologia Universidade de Coimbra and Centro de Física Computacional, Coimbra, Portugal A. Rubio, Dpto. Fisica de Materiales, Facultad de Quimicas U. Pais Vasco, Centro Mixto CSIC-UPV/EHU and Donostia International Physics Center (DIPC) San Sebastian/Donostia, Spain ---------------------- This automatic notification message was sent by PSI-K (http://cselnx9.dl.ac.uk:8080/portal) from the PSI-K site. You can modify how you receive notifications at My Workspace > Preferences.

10 years, 10 months

[Aspuru-Guzik group list] Movement Orders

by Jon Welch

Hey Everyone, I am out of town today so please email me your movement orders by 3pm today and I will post the results shortly thereafter. Kind Regards, Jon Sent from my iPad

10 years, 10 months

[Aspuru-Guzik group list] e-mail list

by Joey Goodknight

Who is in charge of the e-mail list? Kai is not on it yet... -Joey

10 years, 10 months

[Aspuru-Guzik group list] Printer Information

by Joey Goodknight

Hello All, This should have happened months ago, sorry for the delay, but I've put all the printer information on the group wiki now for future reference. https://aspuru.wikidot.com/printers -Joey

10 years, 10 months

[Aspuru-Guzik group list] [Aspuru-meetings-list] upcoming group meetings

by Ryan Babbush

Hi Everyone, Now that summer has arrived we will be moving the standard group meeting time. Starting the week after next (June 13th), we will be having group meetings at 2pm on Thursday. This change comes about as many people will be out of town on Fridays throughout the summer. Additionally, we have some irregularities in the next couple meetings. Below is the schedule for the next three group meetings (always in the Division Room): Monday June 3rd, 3-4pm: Jon Welch Friday June 7th, 3-4pm: Stephanie Valleau Thursday June 13th, 2-3pm: Joon Huh Every Thursday for the rest of the summer, 2-3pm: group meeting Thus, Jon Welch will be giving his group meeting on Monday next week instead of tomorrow (to be perfectly clear: there is no group meeting tomorrow). His talk title and abstract are included below. Title: The Geometry of Quantum Computation Abstract: Poincare once said, "One geometry cannot be more true than another; it can only be more convenient." It is curious that quantum mechanics, and in particular quantum computation, has settled on a geometric structure that composed of a series of two dimensional spaces, the complex numbers. How else can we view these systems though? What happens when we change from a simple 2D geometry to one that has additional substructure within each dimension, yet still remains 2D on the 'surface' so to speak? We will discuss some interesting geometric representations of qubit systems, and see that there are a series of richer 2D structures that can be composed to directly elucidate features like entanglement and even provide us with the ability to analyze quantum circuits in a much more compact way. -- Ryan Babbush | PhD Student in Physics (949) 331-3943 | babbush(a)fas.harvard.edu Harvard University | Aspuru-Guzik Group 12 Oxford Street | Cambridge, MA 02138 _______________________________________________ Aspuru-meetings-list mailing list Aspuru-meetings-list(a)lists.fas.harvard.edu https://lists.fas.harvard.edu/mailman/listinfo/aspuru-meetings-list

10 years, 10 months

[Aspuru-Guzik group list] [qip] Friday

by Edward Farhi

Hi Quanta We will meet on Friday (May 31) at 11:00 in 6-310. Cathy McGeoch will join us and tell us about her recent results. See you there. Eddie ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: Edward Farhi Cecil and Ida Green Professor of Physics Director Center for Theoretical Physics Massachusetts Institute of Technology 6-300 Cambridge MA 02139 617 253 4871 ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: _______________________________________________ qip mailing list qip(a)mit.edu http://mailman.mit.edu/mailman/listinfo/qip

10 years, 10 months

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aspuru-list May 2013