aspuru-list September 2016

aspuru-list@lists.fas.harvard.edu

23 participants
56 discussions

[Aspuru-Guzik Group List] [October 5, Noon] It's a Celebration!

by Siria Serrano

Dear Group Members and Colleagues, As you may already know, Marlon will be joining a new team at the Harvard Medical School in mid-October. Before he does, we'd like to take some time to wish him well and celebrate his time and work at CCB and the Aspuru-Guzik Group. Please join us this coming *Wednesday, October 5th at Noon* for some cake, light lunch fare, and refreshments. Cheers, Siria -- *Siria Serrano* *Faculty Assistant* *Aspuru-Guzik Group* *Harvard University **Department of Chemistry and Chemical Biology* *12 Oxford St. M 136* *Cambridge, MA 02138* *P:** (617) 496-1716 <%28617%29%20496-1716>** F: **617-496-9411 <617-496-9411>*

7 years, 6 months

[Aspuru-Guzik Group List] [qip] group meeting today *4pm*

by Aram Harrow

Dear quanta, We will meet today at a new time (4pm) in the same place (6-310). Ramis will tell us about some of his recent work on local Hamiltonians. aram _______________________________________________ qip mailing list qip(a)mit.edu http://mailman.mit.edu/mailman/listinfo/qip

7 years, 6 months

[Aspuru-Guzik Group List] Group meeting, Thu Sept 29, 3:30 PM, Div Room

by Ian Kivlichan

Hi all, Tomorrow Tere will talk at group meeting. See below for the title and abstract. Best, Ian ----------------- Automatic Differentiation in Quantum Chemistry: Gaussian Basis Set Optimization Abstract: The calculation of derivatives are present in most of the Quantum Chemistry algorithms. Often the analytical form and implementation of derivatives is a daunting task. Automatic Differentiation offers a way to get derivatives easier by reusing the code to compute the function with an accuracy of machine precision. In this talk, I will discuss how to use this tool to get gradients of the Hartree-Fock energy of all the variables included in the Gaussian basis set, exponents, and localization of the center of them. And, we will see the advantages and disadvantages of some Automatic Differentiation libraries to do this duty, specifically, TensorFlow, algopy, and autograd.

7 years, 6 months

[Aspuru-Guzik Group List] [qip] two semester-long programs in Fall 2017

by Aram Harrow

Dear quanta, There are two semester-long meetings on q info, unfortunately both in Fall 2017, both ~3000 miles away, in opposite directions. The first one has a deadline in a week, the second one in something like 6 months. 1. KITP program on "Quantum Physics of Information" https://www.kitp.ucsb.edu/activities/qinfo17 The application deadline is October 2, 2016. The program will run from September 18 to December 15, 2017, with an associated workshop on October 9-13. Due to space limitations at KITP, only a limited number of applicants can be accepted. KITP generally does not consider applications to stay for terms shorter than three weeks. Some of the topics covered in the program are quantum computational complexity in physics and the simulation of physical systems, advances in concepts and methods of quantum information of relevance to many body physics and thermodynamics, as well as the role of quantum information in quantum gravity, field theory, and the foundations of quantum theory. 2. "Analysis in Quantum Information Theory” at the Emile Borel Centre of the Henri Poincare Institute in Paris,from September 4th to December 15th, 2017. (all events there except the summer school which is in Corsica.) Information on sites.google.com/site/analysisqit2017/main-events/cargese Pre-registration subject to selection.* www.iesc.univ-corse.fr/en/participation/online-registration/ iel-login/idecole4/915/ International workshops (IHP, Paris) ---- September 11-15, 2017: Operator algebras and Quantum Information Theory October 23-27, 2017: Probabilistic techniques and Quantum Information Theory December 11-15, 2017: Main Conference "Quantum Information Theory" Registration ---- Registration for the program (courses, seminars, lectures) and workshops is free but mandatory: If you wish to register to the full program + workshops, please use this link: www.ihp.fr/en/program/22792/colloques/register If you only wish to participate to workshops or one of them, please use this link: www.ihp.fr/en/program/22792/colloques/register/nosignupprogram Financial support ---- There is funding to (partially) support the expenses of some participants (especially for PhD and young researchers in general). To apply for a financial support, simply register to the program and check the corresponding box. PLEASE NOTE: the deadline to apply for financial support is March 15th, 2017. _______________________________________________ qip mailing list qip(a)mit.edu http://mailman.mit.edu/mailman/listinfo/qip

7 years, 6 months

[Aspuru-Guzik Group List] Fwd: [CCB_Staff] sad news

by Marlon Cummings

If you knew Daisuke and feel like you want to chat with someone, I'm available. --------------- *Marlon G. CummingsLab Manager, Aspuru-Guzik GroupMallinckrodt M136Department of Chemistry and Chemical BiologyHarvard University12 Oxford StreetCambridge, MA 02138617-496-9964617-496-9411 (fax)http://aspuru.chem.harvard.edu/ <http://aspuru.chem.harvard.edu/>* ---------- Forwarded message ---------- From: Lieber, Charles M. <cml(a)cmliris.harvard.edu> Date: Wed, Sep 28, 2016 at 10:56 AM Subject: [CCB_Staff] sad news To: "ccb_postdocs(a)lists.fas.harvard.edu" <ccb_postdocs(a)lists.fas.harvard.edu>, "ccb-gradstudents-list(a)lists.fas.harvard.edu" < ccb-gradstudents-list(a)lists.fas.harvard.edu>, " othergradstudents-list(a)lists.fas.harvard.edu" < othergradstudents-list(a)lists.fas.harvard.edu>, #List-CCB-Senior_Faculty < senior_faculty(a)chemistry.harvard.edu>, #List-CCB-Junior_Faculty < junior_faculty(a)chemistry.harvard.edu>, #List-CCB-Re_Faculty < re_faculty(a)chemistry.harvard.edu>, " instructional_staff(a)lists.fas.harvard.edu" < instructional_staff(a)lists.fas.harvard.edu>, "ccb_staff(a)lists.fas.harvard.edu" <ccb_staff(a)lists.fas.harvard.edu> Cc: "Kargere, Stephen" <kargere(a)fas.harvard.edu>, "Kirwan, Leslie A" < leslie_kirwan(a)harvard.edu>, "Porter, Russ" <russ_porter(a)harvard.edu>, "Smith, Michael D." <mike_smith(a)harvard.edu>, "Zipser, Nina" < nina_zipser(a)harvard.edu>, "Bloxham, Jeremy" <jeremy_bloxham(a)harvard.edu> Dear Colleagues, It is with deep sadness that I share that one of our visiting post-doctoral fellows, Daisuke Suzuki, tragically passed away early this morning. Daisuke was a member of the Jacobsen Lab. The circumstances of Daisuke’s death are being investigated by local authorities, but there is currently no reason to believe there is any threat to public safety. Out of respect for the privacy of the family, this is all the information we are able to share at this time. News like this affects all of us, and Harvard offers many resources to help our community in times of tragedy. The Employee Assistance Program <http://hr.harvard.edu/employee-assistance-program>, KGA, will have a counselor in the Division Room beginning at 1:30 p.m. and throughout the rest of today, as well as tomorrow. A counselor from Harvard University Health Services <http://huhs.harvard.edu/services/counseling-and-mental-health> will also be available from 6-7 p.m. in the Division Room today. In addition, the Chaplains Office <http://chaplains.harvard.edu/> is standing by for anyone who feels it would be helpful to talk and can be reached at 617-495-5529. And Stephen Kargère <kargere(a)fas.harvard.edu>, director of the Office of Postdoctoral Affairs, is also available at 617-495-2052. Our thoughts and prayers are with Daisuke’s family, friends, and colleagues during this difficult time. With sympathy, Charlie Charles M. Lieber Chair of the Department of Chemistry and Chemical Biology _______________________________________________ ccb_staff mailing list ccb_staff(a)lists.fas.harvard.edu https://lists.fas.harvard.edu/mailman/listinfo/ccb_staff

7 years, 6 months

[Aspuru-Guzik Group List] VASP

by Marlon Cummings

Hi there: Does anyone in the group have the VASP download log-in? I do not have a record of it. Thanks, Marlon Cummings. ------------ *Marlon G. CummingsLab Manager, Aspuru-Guzik GroupMallinckrodt M136Department of Chemistry and Chemical BiologyHarvard University12 Oxford StreetCambridge, MA 02138617-496-9964617-496-9411 (fax)http://aspuru.chem.harvard.edu/ <http://aspuru.chem.harvard.edu/>*

7 years, 6 months

[Aspuru-Guzik Group List] Excitonics Seminar: Dugan Hayes, Oct 4 at 11 am, Grier A: 34-401A

by Catherine M Bourgeois

Please post and forward to your groups CENTER FOR EXCITONICS* SEMINAR SERIES Electronic and nuclear contributions to time-resolved optical and X-ray absorption spectra of hematite and insights into photoelectrochemical performance October 4, 2016 at 11am / Grier A Conference Room: 34-401A Dugan Hayes Argonne National Laboratory, Illinois [Hayes.d-2016] Ultrafast time-resolved studies of photocatalytic thin films can provide a wealth of information crucial for understanding and thereby improving the performance of these materials by directly probing electronic structure, reaction intermediates, and charge carrier dynamics. The interpretation of transient spectra, however, can be complicated by thermally induced structural distortions, which appear within the first few picoseconds following excitation due to carrier-phonon scattering. Here we present a comparison of ex situ steady-state thermal difference spectra and transient absorption spectra spanning from near-IR to hard X-ray energies of hematite (α-Fe2O3) thin films grown by atomic layer deposition. Hematite is a remarkably stable and inexpensive heterogeneous catalyst for photochemical and photoelectrochemical water splitting with absorption extending to the near-IR, but its utility is limited by poor carrier mobility and an absorbed photon to current efficiency spectrum that drops to zero for energies below 2 eV. Efforts to overcome these deficiencies through nanostructuring and doping are currently impeded by the lack of a unanimous assignment of the steady state and transient optical absorption bands in the literature. Our combined spectroscopic data, which are modeled with density functional theory and full multiple scattering calculations, support an assignment of the optical absorption spectrum of hematite that includes two ligand-to-metal charge transfer bands that nearly span the visible spectrum. We also find that beyond the first few picoseconds, the transient spectra are almost entirely attributable to thermal effects as the lattice expands in response to the ultrafast temperature jump and then cools to room temperature on the microsecond timescale. At early delay times we observe a broad excited state absorption band with a 75 picosecond lifetime that we assign to free carriers and conclude that carrier recombination is complete on the sub-nanosecond timescale, in contrast to previous assignments. Our results also provide the first experimental identification of the photoelectrochemically active and inactive transitions in hematite, thereby suggesting a framework for shifting the relevant absorption bands of ferric oxide films from the near-UV further into the visible part of the solar spectrum to improve solar conversion efficiency. Dugan Hayes is the Joseph J. Katz Postdoctoral Fellow in the Chemical Sciences and Engineering Division at Argonne National Laboratory, where he works as part of the Solar Conversion Group. He received his B.S. in chemistry from MIT in 2008 and performed his graduate research with Greg Engel at The University of Chicago until 2013, where his work focused on investigating energy transfer in photosynthetic antenna complexes and synthetic model systems using two-dimensional electronic spectroscopy. At Argonne, he works on characterizing the excited state dynamics of both heterogeneous and homogeneous solar conversion materials using ultrafast spectroscopies spanning from the THz to the hard X-ray regimes. Refreshments will be served. *The Center For Excitonics Is An Energy Frontier Research Center Funded By The U.S. Department Of Energy, Office Of Science And Office Of Basic Energy Sciences

7 years, 6 months

[Aspuru-Guzik Group List] ITAMP lunch seminar - Soonwon Choi (09/29)

by Stefan Pabst

7 years, 6 months

[Aspuru-Guzik Group List] [qip] new group meeting time

by Aram Harrow

Dear quanta, By popular demand, we will meet (still on) Friday still in room 6-310 but now at *4pm*. We'll stick with this time for the Fall semester and then reassess next semester. aram _______________________________________________ qip mailing list qip(a)mit.edu http://mailman.mit.edu/mailman/listinfo/qip

7 years, 6 months

[Aspuru-Guzik Group List] Fwd: Faculty Positions at The Rockefeller University

by Alan Aspuru-Guzik

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 ---------- Forwarded message ---------- From: Amy Vonk <avonk(a)mail.rockefeller.edu> Date: Mon, Sep 26, 2016 at 1:17 PM Subject: Faculty Positions at The Rockefeller University To: "pbtz(a)math.ist.utl.pt" <pbtz(a)math.ist.utl.pt>, "msarovar(a)berkeley.edu" < msarovar(a)berkeley.edu>, "fernando.demelo(a)physik.uni-freiburg.de" < fernando.demelo(a)physik.uni-freiburg.de>, "ines.devega(a)mpq.mpg.de" < ines.devega(a)mpq.mpg.de>, "cina(a)uoregon.edu" <cina(a)uoregon.edu>, " ahmarcus(a)uoregon.edu" <ahmarcus(a)uoregon.edu>, "shoyer(a)berkeley.edu" < shoyer(a)berkeley.edu>, "aspuru(a)chemistry.harvard.edu" < aspuru(a)chemistry.harvard.edu>, "yasser.omar(a)ist.utl.pt" < yasser.omar(a)ist.utl.pt>, "andersen(a)kerr.physik.uni-erlangen.de" < andersen(a)kerr.physik.uni-erlangen.de>, "juergen.audretsch(a)uni-konstanz.de" < juergen.audretsch(a)uni-konstanz.de>, "hans.bachor(a)anu.edu.au" < hans.bachor(a)anu.edu.au>, "bartlett(a)physics.usyd.edu.au" < bartlett(a)physics.usyd.edu.au>, "Gerald.bastard(a)physique.ens.fr" < Gerald.bastard(a)physique.ens.fr>, "a.beige(a)leeds.ac.uk" <a.beige(a)leeds.ac.uk>, "bellot(a)infres.enst.fr" <bellot(a)infres.enst.fr>, "bennetc(a)watson.ibm.com" < bennetc(a)watson.ibm.com>, "oliver.benson(a)physik.hu-berlin.de" < oliver.benson(a)physik.hu-berlin.de>, "hjbns(a)hampshire.edu" < hjbns(a)hampshire.edu>, "reinhold.bertlmann(a)univie.ac.at" < reinhold.bertlmann(a)univie.ac.at>, "birkl(a)iqo.uni-hannover.de" < birkl(a)iqo.uni-hannover.de>, "blanchard(a)physik.uni-bielefeld.de" < blanchard(a)physik.uni-bielefeld.de>, "rainer.blatt(a)uibk.ac.at" < rainer.blatt(a)uibk.ac.at>, "Ignacio.Cirac(a)mpq.mpg.de" < Ignacio.Cirac(a)mpq.mpg.de>, "charles.clark(a)nist.gov" <charles.clark(a)nist.gov>, "Jean.Dalibard(a)lkb.ens.fr" <Jean.Dalibard(a)lkb.ens.fr>, "hugues(a)caltech.edu" <hugues(a)caltech.edu>, "jdowling(a)lsu.edu" <jdowling(a)lsu.edu>, " doyle(a)cds.caltech.edu" <doyle(a)cds.caltech.edu>, "j.eisert(a)imperial.ac.uk" < j.eisert(a)imperial.ac.uk>, "a.ekert(a)damtp.cam.ac.uk" <a.ekert(a)damtp.cam.ac.uk>, "svanek(a)uoregon.edu" <svanek(a)uoregon.edu>, "francis(a)relgyro.stanford.edu" < francis(a)relgyro.stanford.edu>, "fleming(a)cchem.berkeley.edu" < fleming(a)cchem.berkeley.edu>, "fritzsch(a)mppmu.mpg.de" <fritzsch(a)mppmu.mpg.de>, "rudolf.grimm(a)uibk.ac.at" <rudolf.grimm(a)uibk.ac.at>, " Lucia.Hackermuller(a)nottingham.ac.uk" <Lucia.Hackermuller(a)nottingham.ac.uk>, "fedor.jelezko(a)uni-ulm.de" <fedor.jelezko(a)uni-ulm.de>, "kwiat(a)uiuc.edu" < kwiat(a)uiuc.edu>, "slloyd(a)mit.edu" <slloyd(a)mit.edu>, " lukin(a)physics.harvard.edu" <lukin(a)physics.harvard.edu>, " william.phillips(a)nist.gov" <william.phillips(a)nist.gov>, " m.plenio(a)imperial.ac.uk" <m.plenio(a)imperial.ac.uk>, "polzik(a)nbi.dk" < polzik(a)nbi.dk>, "S.Popescu(a)bristol.ac.uk" <S.Popescu(a)bristol.ac.uk>, " John.Rarity(a)bristol.ac.uk" <John.Rarity(a)bristol.ac.uk>, " t.rudolph(a)imperial.ac.uk" <t.rudolph(a)imperial.ac.uk>, "tez(a)imperial.ac.uk" < tez(a)imperial.ac.uk>, "whaley(a)berkeley.edu" <whaley(a)berkeley.edu>, " zeilinger-office(a)univie.ac.at" <zeilinger-office(a)univie.ac.at>, " peter.zoller(a)uibk.ac.at" <peter.zoller(a)uibk.ac.at>, "farhi(a)MIT.edu" < farhi(a)mit.edu>, "yaron.silberberg(a)weizmann.ac.il" < yaron.silberberg(a)weizmann.ac.il>, "tobias.bonhoeffer(a)neuro.mpg.de" < tobias.bonhoeffer(a)neuro.mpg.de>, "borst(a)neuro.mpg.de" <borst(a)neuro.mpg.de>, "eberhard.neumann(a)uni-bielefeld.de" <eberhard.neumann(a)uni-bielefeld.de>, " hans.tuppy(a)univie.ac.at" <hans.tuppy(a)univie.ac.at>, " markus.arndt(a)univie.ac.at" <markus.arndt(a)univie.ac.at>, " thomas.jennewein(a)univie.ac.at" <thomas.jennewein(a)univie.ac.at>, " alan.migdall(a)nist.gov" <alan.migdall(a)nist.gov>, "tokmakof(a)MIT.EDU" < tokmakof(a)mit.edu> Cc: "Jill C. Benz" <benzj(a)mail.rockefeller.edu> *SaneAttachments*: The attachments in this email have been copied to Dropbox by the magic of SaneBox <http://sanebox.com>. ROCK_16.08.02_Nat_Flyer (1).pdf <https://db.tt/YNCwZQ4I> - Dropbox/SaneBox/Amy Vonk/Faculty Positions at The Rockefeller Un..., 2016-09-26 01.17.29 PM/ * Click the link above or find it in Dropbox with the path of the file provided next to the link. You can also forward this email as usual. Learn more <http://help.sanebox.com/customer/portal/articles/473528-sane-attachments>. You still see the original attachments because some attachments are impossible to strip. * ------------------------------ Dear All, Under the leadership of our new President, Richard P. Lifton, The Rockefeller University continues its effort to recruit outstanding new Heads of Laboratory across all areas of basic research. The right candidate will have a creative and rigorous research program and will be highly interactive with our small but exceptional research community. In return, The Rockefeller University is committed to fostering outstanding scientists through a superb research environment and resources to promote innovative research. For further information, please visit this link: http://www.rockefeller.edu/research/faculty/facultysearch/ <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.rockefeller.edu_res…> Please circulate the attached advertisement to anyone you believe would be interested in applying for a tenure-track position to The Rockefeller University. Best regards, Amy Vonk Coordinator, Academic Affairs The Rockefeller University 1230 York Avenue New York, NY 10065

7 years, 6 months

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aspuru-list September 2016