aspuru-list May 2017

aspuru-list@lists.fas.harvard.edu

18 participants
54 discussions

[Aspuru-Guzik Group List] Fwd: 10.437/10.637/5.697/5.698J Computational Chemistry course offered Fall 2017

by Alan Aspuru-Guzik

---------- Forwarded message ---------- From: *Heather Kulik* <hjkulik(a)mit.edu> Date: Monday, May 15, 2017 Subject: 10.437/10.637/5.697/5.698J Computational Chemistry course offered Fall 2017 To: Heather Kulik <hjkulik(a)mit.edu> Dear Colleagues, I wanted to let you know that 5.698/10.637J Quantum chemical simulation will again be offered in Fall 2017. The course is also open to undergraduates as 5.697/10.437J. In the previous years, the course has consisted of lectures on topics ranging from classical molecular dynamics and enhanced sampling to density functional theory and correlated wavefunction theory along with hands on labs that use XSEDE supercomputing resources in which students prepared and analyzed simulations using these methods. Continuing with the past year, one third of the course time will be dedicated to hands-on labs. If you feel the course would be of use to your students, could you please send this announcement along? Course: 5.698/10.637J (5.697/10.437J for undergraduates). Time: TR 11am-12:30pm (8 lab sessions, 16 class lecture sessions). I am attaching last year's syllabus and lecture schedule for further information. Both the 10.637 and 10.437 students prepare short answer questions to four hands-on lab assignments. Students taking the course for graduate credit also choose a recent journal article in atomistic simulation and prepare a short presentation. Students with questions about background and course material are welcome to contact me directly. Topics: Introduction to atomistic simulations with force fields, classical molecular dynamics, basic electronic structure theory, density functional theory (considerations both for atom centered and plane wave basis sets), mixed quantum mechanical molecular mechanics methods, and basic correlated wavefunction theory (perturbation theory, configuration interaction, and coupled cluster). Applications discussed in the course range from biological systems to hard condensed matter materials. Thank you, Heather -- Heather J. Kulik Joseph R. Mares Career Development Chair Assistant Professor of Chemical Engineering MIT, 77 Massachusetts Ave, Rm 66-464, Cambridge, MA 02139 http://hjkgrp.mit.edu -- Alán Aspuru-Guzik | Professor of Chemistry and Chemical Biology Harvard University | 12 Oxford Street, Room M138 | Cambridge, MA 02138 (617)-384-8188 | http://aspuru.chem.harvard.edu | http://about.me/aspuru

6 years, 11 months

[Aspuru-Guzik Group List] Visit of Nicole Yunger Halpern

by Gelbwaser, David

Hi Everyone There are still some meeting spots available for talking with Nicole Yunger Halpern. She will be here on May 22nd and 23rd. On May 23rd we will also have lunch with here and there are still some open spots for this too. Please let me know if you are interested on meet her or joining us for lunch. Her seminar will take place at 11am on Pfizer auditorium. You can find the abstract at end of this e-mail. Best David MBL-mobile: Many-body-localized engine Nicole Yunger Halpern (Caltech Institute for Quantum Information and Matter) Many-body-localized (MBL) systems do not thermalize under their intrinsic dynamics. This athermality, we propose, can be harnessed to perform thermodynamic tasks. We illustrate by formulating an Otto engine cycle for a quantum many-body system. The system is ramped between thermal and MBL phases, if mesoscopic, or between weakly and strongly localized MBL regimes, in the thermodynamic limit. MBL systems’ energy-level correlations differ from thermal systems’. This discrepancy enhances the engine's reliability, precludes worst-case trials, and enables mesoscale engines to run in parallel in the thermodynamic limit. We estimate analytically and calculate numerically the engine's efficiency and per-cycle power. The efficiency mirrors the efficiency of the conventional thermodynamic Otto cycle. The per-cycle power scales linearly with the system size and inverse-exponentially with a localization length. This work introduces a thermodynamic lens onto MBL, which, having been characterized recently, can now be applied in thermodynamic tasks. Reference: Coming soon! Co-conspirators: Christopher D. White, Sarang Gopalakrishnan, Gil Refael[clip_image002]

6 years, 11 months

[Aspuru-Guzik Group List] June-September SubGroup Meetings

by Siria Serrano

Group, I need y'all to name a rep and send them to come talk or Gchat me before Noon, Tuesday, May 16th in order to schedule June to September SubGroup Meetings. Thanking you, 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>*

6 years, 11 months

[Aspuru-Guzik Group List] [qip] group meeting tomorrow

by Aram Harrow

Dear quanta, We will meet tomorrow at the usual time and place (11am, 6-310). Fernando Brandao will be visiting and will speak. -aram _______________________________________________ qip mailing list qip(a)mit.edu http://mailman.mit.edu/mailman/listinfo/qip

6 years, 11 months

[Aspuru-Guzik Group List] Fwd: Reducetarian Summit: Two Free Tickets for Harvard University Center for the Environment Students

by Alan Aspuru-Guzik

Please contact him directly if you want to go. I can't fund you to go, but you may be interested. Alán Aspuru-Guzik | Professor of Chemistry and Chemical Biology Harvard University | 12 Oxford Street, Room M138 | Cambridge, MA 02138 (617)-384-8188 | http://aspuru.chem.harvard.edu | http://about.me/aspuru ---------- Forwarded message ---------- From: Brian Kateman <brian.kateman(a)gmail.com> Date: Thu, May 11, 2017 at 8:37 AM Subject: Reducetarian Summit: Two Free Tickets for Harvard University Center for the Environment Students To: alan(a)aspuru.com Dear Alán, I hope all is well! On May 20th and 21st at New York University (NYU) the Reducetarian Foundation is hosting the Reducetarian Summit <http://www.reducetarian.org/summit>, a conference that will explore how to reduce societal meat consumption with the aim of creating a more healthy, compassionate and sustainable food system. Do you know one or two students in your program who might be interested in attending for free as part of our scholarship fund? If so, will you please pass this information along? If the student is interested in attending, he or she can contact me directly for registration details. Thanks so much, Brian Brian Kateman Reducetarian Foundation President

6 years, 11 months

[Aspuru-Guzik Group List] Group meeting, Thu May 11, 3:30 PM, Div Room

by Ian Kivlichan

Hi all, Tomorrow Semion will talk about his most recent results on long-range exciton transport in 1D molecular chains. Best, Ian

6 years, 11 months

Re: [Aspuru-Guzik Group List] Excitonics Seminar: David Snoke, TODAY -May 9 at 4:30 pm, in 36-428

by Catherine M Bourgeois

Starting in 5 minutes: TODAY! CENTER FOR EXCITONICS Presents: Superfluids of Light TUESDAY - May 9, 2017 at 4:30pm/36-438 RLE Haus Rm David Snoke University of Pittsburgh, Department of Chemistry [http://www.rle.mit.edu/excitonics/wp-content/uploads/2014/07/Snoke002.jpg] Polaritons in microcavities can be viewed as dressed photons- light interacts with electronic states in a solid in such a way that the photons have an effective mass and repulsive interactions. Because they are bosons, they can undergo Bose-Einstein condensation at low temperature and become superfluid. It is now routine to make polariton condensates, including in thermal equilibrium, with demonstrations of such canonical effects as quantized vortices, Josephson oscillations, and phase locking of two condensates. We can also now easily see transport of polariton condensates over long distances of hundreds of microns, allowing the possibility of polaritonic circuits. I will present recent work on flow of polariton condensates in one-dimensional channels and circular rings, and discuss recent work on creating polariton condensates at room temperature. David Snoke received his PhD in physics from the University of Illinois at Urbana-Champaign. He has worked for The Aerospace Corporation and was a visiting scientist and Fellow at the Max Planck Institute. In 2006, he was elected a Fellow of the American Physical Socieity with the citation, "For his pioneering work on the experimental and theoretical understanding of dynamical optical processes in semiconductor systems." His research has focused on basic processes and phase transitions of electrons, holes, including non equilibrium dynamics of electron plasma and excitons, the Mott transition from exciton gas to electron-hole plasma and Bose-Einstein condensation of excitons and polaritons. His research group at the University of Pittsburgh uses stress to trap excitons in confined regions, similar to the way atoms are confined in traps for Bose-Einstein condensation experiments. 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 Light refreshments will be served at 4:15 pm.

6 years, 12 months

[Aspuru-Guzik Group List] [ML/Materials subgroup meeting] Happening in the Division Room at 2:30

by Florian Hase

Hi everyone, the subgroup meeting will take place in the Division room instead of the Siberia meeting room. Please attend if you're interested. Cheers Flo

6 years, 12 months

[Aspuru-Guzik Group List] Meeting with Joon

by Jonathan Olson

Hey all, As Alan mentioned yesterday, Joonsuk Huh (a former group member, now at SKKU in Korea) is in town to visit. He will be available Tuesday after 2pm; if anyone would like to discuss with him then, let me know and I will schedule you in! Regards, Jonny

6 years, 12 months

[Aspuru-Guzik Group List] Fwd: [MolSSI] 2017 MolSSI Software Summer School!

by Alan Aspuru-Guzik

If students are interested in attending, please let me know ASAP Alán Aspuru-Guzik | Professor of Chemistry and Chemical Biology Harvard University | 12 Oxford Street, Room M138 | Cambridge, MA 02138 (617)-384-8188 | http://aspuru.chem.harvard.edu | http://about.me/aspuru ---------- Forwarded message ---------- From: Molecular Sciences Software Institute <molssi(a)vt.edu> Date: Mon, May 8, 2017 at 11:43 PM Subject: [MolSSI] 2017 MolSSI Software Summer School! To: The Molecular Sciences Software Institute <molssi-g(a)vt.edu> The *2017 MolSSI Software Summer School <http://molssi.org/2017/05/07/molssi-software-summer-school-2017/> *will be held July 24-August 2 at Virginia Tech in Blacksburg, Virginia. The School will focus on first- and second-year graduate students in the computational molecular sciences (bio- and macro-molecular simulation, quantum chemistry, and materials science) whose research requires a firm foundation in software engineering and programming. This year's school is limited to 50 students, who will be selected based on the application linked below, which includes a current CV, a brief description of the need for advanced software development in the student's planned research, and two letters of recommendation. Each student is expected to provide his/her own transportation to the School, but the MolSSI will provide room and board. Limited travel support is possible in cases of need. The application deadline is June 10th, 2017. *Apply here* <https://molssi.typeform.com/to/qkTlVO>. -- http://molssi.org --- You received this message because you are subscribed to the Google Groups "The Molecular Sciences Software Institute" group. To unsubscribe from this group and stop receiving emails from it, send an email to molssi-g+unsubscribe(a)vt.edu. Visit this group at https://groups.google.com/a/vt.edu/group/molssi-g/. To view this discussion on the web visit https://groups.google.com/a/ vt.edu/d/msgid/molssi-g/1a201ca8-bb5c-49b2-9ea2-18ea796ced20%40vt.edu <https://groups.google.com/a/vt.edu/d/msgid/molssi-g/1a201ca8-bb5c-49b2-9ea2…> .

6 years, 12 months

2024

2023

2022

2021

2020

2019

2018

2017

2016

2015

2014

2013

2012

2011

2010

2009

2008

2007

2006

aspuru-list May 2017