aspuru-list August 2016

aspuru-list@lists.fas.harvard.edu

14 participants
35 discussions

[Aspuru-Guzik Group List] Fwd: Special Seminar, hosted by Professor Aspuru-Guzik

by Alan Aspuru-Guzik

Group members, Attendance to this is mandatory for the people that are in town or live in town. 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 ---------- Forwarded message ---------- From: Schwickrath, Helen L. <schwickrath(a)chemistry.harvard.edu> Date: Wed, Aug 17, 2016 at 2:28 PM Subject: Special Seminar, hosted by Professor Aspuru-Guzik To: "Schwickrath, Helen L." <schwickrath(a)chemistry.harvard.edu> Professor Walter Thiel The Max Planck Institute COMPUTATIONAL CHEMISTRY: STATUS AND PERSPECTIVES Friday, August 19, 2016 11:00 a.m. Pfizer Lecture Hall Contact: 617-496-1716 Helen L. Schwickrath Seminar & Events Coordinator Harvard University Department of Chemistry & Chemical Biology 12 Oxford St. Cambridge, MA 02138 Phone (617) 496-8190 Fax (617) 496-5618 http://www.chemistry.harvard.edu

7 years, 9 months

[Aspuru-Guzik Group List] a2g2 tutorials

by Tim Hirzel

Hi Group, I've created 9 tutorials that introduce the a2g2 code base. They are about 10 minutes each. People, this is 90 minutes of edge-of-your-seat action, free with your membership in the Aspuru-Guzik group! https://www.dropbox.com/sh/sirq153j3hwz24f/AADK6MRsfhaswuf99i_XDmRHa?dl=0 Tim

7 years, 9 months

[Aspuru-Guzik Group List] Group meeting, Aug 18, 3:30 PM, Div Room

by Ian Kivlichan

Hi all, Tomorrow Ben will talk at group meeting. See below for his title and abstract. Crazy ideas will return next week (almost half the group is away). Also, just a reminder about the group meeting schedule (link here <https://docs.google.com/spreadsheets/d/1LioqdopHr5ZAmn0GaCQwLUTYoU4ZJuvfrMY…> for your bookmarks!), and to please keep things up to date on the group travel calendar by letting Siria know when you'll be out of town. See you there, and best, Ian ----------------------- Title: Bayesian optimization for quantum chemistry Abstract: The purpose of this talk is to showcase several examples of how bayesian optimization can be applied to problems in quantum chemistry. I'll talk about three concretes examples, starting with hyperparameter tuning for gaussian process calibrators to learn the difference between theory and experiment, following with exploring and characterizing potential energy surfaces and finally with automatic algorithm selection. Hope to see you there!

7 years, 9 months

[Aspuru-Guzik Group List] Fwd: Brother printer in M112

by Marlon Cummings

Can someone from the Excitonics Group reset this printer and send me the part # for a replacement drum? Thanks, Marlon. -------------------- *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: Steven L Richardson <srichards22(a)comcast.net> Date: Wed, Aug 17, 2016 at 10:15 AM Subject: Brother printer in M112 To: Marlon Cummings <marloncummings(a)chemistry.harvard.edu> Cc: Steven L Richardson <srichards22(a)comcast.net> Dear Marlon, As a new kid on the block I just wanted to let you know that the BROTHER printer in M112 is flashing an alert that it needs a replacement of parts (drum). Best regards, Steven

7 years, 9 months

[Aspuru-Guzik Group List] Fwd: Stanford Chemistry Search for Tenure Track Assistant Professor in Chemistry

by Alan Aspuru-Guzik

---------- Forwarded message ---------- From: *Tom Markland* <tmarkland(a)stanford.edu> Date: Tuesday, August 16, 2016 Subject: Stanford Chemistry Search for Tenure Track Assistant Professor in Chemistry To: Alan Aspuru Guzik <aspuru(a)chemistry.harvard.edu> Dear Alan, I hope all is great with you. I would like alert you to Stanford's search this year for a tenure track Assistant Professor in Chemistry. One of the areas of interest of the search is theoretical chemistry. If you have any current or former group members who you think would be interested and suitable for such a position, could you forward this to them. Full details on the position and how to apply can be found here: https://academicjobsonline.org/ajo/jobs/7502 Thanks. Tom Markland Vijay Pande Todd Martinez -- Thomas E. Markland Assistant Professor of Chemistry Stanford University Email: tmarkland(a)stanford.edu <javascript:;> Faculty: chemistry.stanford.edu/faculty/thomas-markland Group: markland.stanford.edu -- 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

7 years, 9 months

[Aspuru-Guzik Group List] Harvard Bridge Program - Communication Skills for Post-Docs

by Marlon Cummings

http://hr.harvard.edu/bridge-post-doc-classes -------------- *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, 9 months

[Aspuru-Guzik Group List] Away on Vacation - 8/22-8/26

by Marlon Cummings

Dear group: I'll be on vacation next week. Thanks, Marlon. -------------- *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, 9 months

[Aspuru-Guzik Group List] Jobs

by Alan Aspuru-Guzik

Dear all Got another job here https://merck.taleo.net/careersection/ext_merckunitedstates_en/jobdetail.ft… I will post them from now on in #jobs in the Slack not to inundate your inbox. Another reason to use it. Please post what you see there. Faculty job season has started. 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

7 years, 9 months

[Aspuru-Guzik Group List] Job at Wesleyan

by Alan Aspuru-Guzik

7 years, 9 months

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

by Ian Kivlichan

Hi all, As in Danny's email last week, we have Johannes Flick visiting. He'll speak at group meeting tomorrow at 3:30 PM in the Div Room (title and abstract below). We also have Sam and Adrian telling us about a crazy idea. Also, I haven't sent it out in a while, but the group meeting schedule (including the crazy ideas schedule) is here - https://docs.google.com/spreadsheets/d/1LioqdopHr5ZAmn0GaCQwLUTYoU4ZJuvfrMY… . You can also see things on the group calendar. I'm starting on the fall schedule soon, so if you have anything you'd like to practice / present, please let me know :) See you there, and best, Ian ----------------- Title: Light-Matter Interactions in Quantum Electrodynamical Density-Functional Theory Abstract: In the last decade, time-dependent density functional theory (TDDFT) has been successfully applied to a large variety of problems, such as calculations of absorption spectra, excitation energies, or dynamics in strong laser fields. Recently, we and our collaborators have generalized TDDFT to also describe electron-photon systems (QEDFT) [1,2]. Here, matter and light are treated on an equal quantized footing. In this work, we present the first numerical calculations in the framework of QEDFT. We show exact solutions for fully quantized prototype systems consisting of atoms or molecules placed in optical high-Q cavities and coupled to quantized electromagnetic modes, both for model systems heavily used in Quantum Optics, as well as for real-space systems. We focus on the electron-photon xc-contribution by calculating exact Kohn-Sham potentials in real-space using fixed-point inversions [3] and present the performance of the first approximated xc-potential based on an optimized effective potential (OEP) approach for a Jaynes-Cummings-Hubbard dimer [4]. This work opens new research lines at the interface between materials science and quantum optics with the potential to unravel new physical phenomena (e.g. the mixture of polaritons and polarons) and nonequilibrium effects such as photon or polariton quasi-bound states. [1] I. Tokatly, Phys. Rev. Lett. 110, 233001 (2013). [2] M. Ruggenthaler et.al., Phys. Rev. A 90, 012508 (2014). [3] J. Flick et al., PNAS 112, 50, p.15285-15290 (2015). [4] C. Pellegrini et.al., Phys. Rev. Lett 115, 9 (2015).

7 years, 9 months

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aspuru-list August 2016