aspuru-list November 2016

aspuru-list@lists.fas.harvard.edu

21 participants
51 discussions

[Aspuru-Guzik Group List] Prof. Jeff Neaton talk, 4:15 Wednesday in Pfizer

by Nicolas Sawaya

Hi friends, Tomorrow (Wednesday), Prof. Jeff Neaton of Cal will be giving the theochem seminar. It will be the *only* theochem seminar this year held at Harvard (the rest are at MIT or BU). The talk will be in Pfizer at *4:15pm*. The talk will be in Pfizer at *4:15pm*. See title and abstract below. Cheers, Nicolas *Excited States And Energy Conversion In Organic Crystals And At Interfaces Via First-Principles Methods* *Prof. Jeffrey Neaton* Department of Physics University of California, Berkeley *Wednesday, November 16, 2016* *4:15 – 6:15pm* *Pfizer Lecture Hall* *Mallinckrodt Building (12 Oxford Street)* Organic crystals and hybrid interfaces are highly tunable, diverse classes of cheap-to-process materials with promise for next-generation optoelectronics. Further development of new materials requires new intuition that links atomic- and molecular-scale morphology to underlying excited-state properties and phenomena. I will review ab initio methods for calculating excited-state and transport properties of crystalline solids and interfaces, and show several applications, where we have used these methods to explain or drive new experiments. Specifically, I will cover the use of first-principles density functional theory with tuned hybrid functionals, and many-body perturbation theory within the GW approximation and the Bethe-Salpeter equation approach, for computing and understanding spectroscopic properties of acene crystals, including new insights into measured multiexciton phenomena such as singlet fission; as time permits, I will additionally share preliminary results on low-dimensional materials, such as 2d chalcogenides, and halide perovskites. I will also discuss multiple approaches to calculating level alignment at metal-molecule interfaces, where we have recently generalized optimally-tuned range-separated hybrid functionals to treat the electronic structure with accuracy comparable to many-body perturbation theory, and describe implications for single-molecule junction transport measurements.

7 years, 5 months

Re: [Aspuru-Guzik Group List] [qip] Visiting MIT tomorrow and Thursday

by aram harrow

Dear quanta, Dave Touchette ( https://arxiv.org/find/quant-ph/1/au:+Touchette_D/0/1/0/all/0/1 ) is visiting MIT today and tomorrow, and has free time later in the afternoon. Please get in touch with him directly if you would like to meet him. regards, aram _______________________________________________ qip mailing list qip(a)mit.edu http://mailman.mit.edu/mailman/listinfo/qip

7 years, 5 months

[Aspuru-Guzik Group List] Prof. Michael Feig Theochem Visit

by Jennifer Wei

Hi everyone, See the message below and attached poster from Victor Zhao of the Shakhnovich group regarding Prof. Michael Feig's theochem visit. Cheers, Jennifer --------------------------------- Dear Aspuru-Guzik Group, I am hosting Prof. Michael Feig of Michigan State University <https://urldefense.proofpoint.com/v2/url?u=https-3A__feig.bch.msu.edu&d=CwM…> for his Harvard visit on Thursday, Dec 1 as part of the Boston Theoretical Chemistry Lecture Series (Theochem). He will be giving a talk on Wednesday, Nov 30 at 4:15pm at MIT Building 4, Room 163. I will send out more information closer to the date. If you are interested in meeting with him, or in having lunch with him on Thursday, please let me know (yzhao01(a)g.harvard.edu). I am in the process of organizing his schedule. Best regards, Victor

7 years, 5 months

[Aspuru-Guzik Group List] ITAMP lunch seminar - Swati Singh, Williams (Thu, 11/17, 12pm)

by Stefan Pabst

*ITAMP Lunch Seminar** * *Speaker:* Swati Singh (Williams College) *Date:* Thursday, November 17th *Time:* 12:00-1:30 pm Pizza will be served. *Title: *Detecting continuous gravitational waves with superfluid helium *Abstract: *When properly engineered, simple quantum systems such as harmonic oscillators or spins can be excellent detectors of feeble forces and fields. Following a general introduction to this fast growing area of research I will focus on a proposal to use the acoustic modes of superfluid helium parametrically coupled to a superconducting microwave cavity to detect gravitational waves. This narrowband detection scheme can operate at very high Q-factors, while the resonant frequency is tunable through pressurization of the helium in the 0.1-1.5 kHz range. The detector can therefore be tuned to a variety of astrophysical sources and can remain sensitive to a particular source over a long period of time. We estimate that for reasonable experimental parameters the gravitational metric strain fields from nearby pulsars could be detected in a few months of integration time. *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 at the end of the hallway on the left side. -- Stefan Pabst ITAMP Postdoc Alexander von Humboldt Fellow Harvard-Smithsonian Center for Astrophysics 60 Garden Street Cambridge, MA 02138, USA phone: +1-617-495-7239 fax: +1-617-496-7668 email: stefan.pabst(a)cfa.harvard.edu website: www.stefanpabst.name

7 years, 5 months

[Aspuru-Guzik Group List] Fwd: Applications now being accepted for Perimeter Scholars International

by Alan Aspuru-Guzik

---------- Forwarded message ---------- From: *James Forrest* <contact(a)perimeterinstitute.ca> Date: Friday, November 11, 2016 Subject: Applications now being accepted for Perimeter Scholars International To: alan(a)aspuru.com Dear Colleague, Each year, Canada’s Perimeter Institute for Theoretical Physics recruits approximately 30 exceptional science graduates for an immersive, 10-month physics boot camp: Perimeter Scholars International (PSI) <http://link.perimeterinstitute.ca/c/306/542a1ac96b8676b27fa7bfe08907d5d2316…>. This unique Master’s program seeks not only students with stellar undergraduate physics track records, but also those with diverse backgrounds, collaborative spirit, creativity, and other attributes that will set them apart as future innovators. Features of the program include: - All student costs (tuition and living) are covered, removing financial and/or geographical barriers to entry - Students learn from world-leading theoretical physicists – resident Perimeter researchers and visiting scientists – within the inspiring environment of Perimeter Institute - Collaboration is valued over competition; deep understanding and creativity are valued over rote learning and examination - PSI recruits worldwide: 85 percent of students come from outside of Canada - PSI takes calculated risks, seeking extraordinary talent who may have non-traditional academic backgrounds but have demonstrated exceptional scientific aptitude PSI is now accepting applications for the class of 2017/18. Please help share this opportunity with colleagues, students, or groups who may be interested: - Download, print, and hang this high-resolution poster <http://link.perimeterinstitute.ca/c/306/542a1ac96b8676b27fa7bfe08907d5d2a23…> - Direct all to the Perimeter Scholars International website <http://link.perimeterinstitute.ca/c/306/542a1ac96b8676b27fa7bfe08907d5d2316…> for more information - Paste key information below into your websites and blogs Applications are due by February 1, 2017. Please note that there is no application fee. Thank you in advance for helping share the word of this unique opportunity for emerging physics talent. Best regards, James Forrest Academic Programs Director Perimeter Institute for Theoretical Physics 31 Caroline St. N. Waterloo, ON, N2L 2Y5, Canada (519) 569-7600 *Key Information for Posting on Websites and Blogs:* *Perimeter Scholars International (PSI)* <http://link.perimeterinstitute.ca/c/306/542a1ac96b8676b27fa7bfe08907d5d2316…>* is now accepting applications for Perimeter Institute for Theoretical Physics' unique 10-month Master's program.* *Features of the program include:* - *All student costs (tuition and living) are covered <http://link.perimeterinstitute.ca/c/306/542a1ac96b8676b27fa7bfe08907d5d2a23…>, removing financial and/or geographical barriers to entry* - *Students learn from world-leading theoretical physicists – resident Perimeter researchers <http://link.perimeterinstitute.ca/c/306/542a1ac96b8676b27fa7bfe08907d5d2a23…> and visiting scientists – within the inspiring environment of Perimeter Institute <http://link.perimeterinstitute.ca/c/306/542a1ac96b8676b27fa7bfe08907d5d2a23…>* - *Collaboration is valued over competition; deep understanding and creativity are valued over rote learning and examination* - *PSI recruits worldwide: 85 percent of students come from outside of Canada* - *PSI takes calculated risks, seeking extraordinary talent who may have non-traditional academic backgrounds but have demonstrated exceptional scientific aptitude* *Apply online at http://perimeterinstitute.ca/apply <http://link.perimeterinstitute.ca/c/306/542a1ac96b8676b27fa7bfe08907d5d2a23…>.* *Applications are due by February 1, 2017.* To unsubscribe or to manage your subscriptions click here <http://link.perimeterinstitute.ca/c/306/542a1ac96b8676b27fa7bfe08907d5d2a23…> . -- 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, 5 months

[Aspuru-Guzik Group List] Siria Away Tomorrow for Holiday and Monday-Tuesday Next Week

by Siria Serrano

Group, This a reminder that tomorrow is a holiday so I will be away from the office. In addition to that, I will be traveling to DC Sunday to Tuesday for a workshop. I will be back in the office on Wednesday, November 16th 10AM. 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, 5 months

[Aspuru-Guzik Group List] [qip] No group meeting tomorrow. Resume on Friday the 18th.

by Steve Flammia

Dear Quanta, Because tomorrow is a University holiday, there will be no group meeting. We will resume group meeting next week at the usual third floor meeting room. I will bring coffee and doughnuts at 3:45, and the meeting will start at 4 PM. Please send me an email if you are interested in speaking at next week's group meeting. Best, Steve (aka: surrogate Aram) _______________________________________________ qip mailing list qip(a)mit.edu http://mailman.mit.edu/mailman/listinfo/qip

7 years, 5 months

[Aspuru-Guzik Group List] Group meeting, Thu Nov 10, 3:30 PM, Div Room

by Ian Kivlichan

Hi all, Libor Veis has been visiting for the last two months from the Academy of Sciences of the Czech Republic. Tomorrow he'll give our first post-Trump group meeting - see below for the title and abstract. Best, Ian ----------------- Title: Quantum chemical density matrix renormalization group (DMRG), its extensions and possible help in quantum simulation Abstract: In the first part, I will briefly review the basic concepts of the quantum chemical DMRG and present our recent work in this direction, namely the local orbital optimization method and the dynamical correlation extensions employing the tailored coupled cluster (CC) method. In the second part, I would like to talk about possible use of DMRG in quantum algorithms for chemistry, in particular the variational quantum eigenvalue solver with unitary CC expansion. I will show that generalized version of this method using the matrix product state (MPS) initial guess states could be a suitable method for complex multireference systems.

7 years, 5 months

[Aspuru-Guzik Group List] Election discussion 1.30

by Alan Aspuru-Guzik

Group Let's meet in the div room 1.30 for anybody that wants to talk about the election and its outcome on the group, etc. I got many messages from you. Let's meet then and discuss for an hour. We can go break the Trump piñata afterwards. Obviously this is an optional meeting for those who want to talk about this 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, 5 months

[Aspuru-Guzik Group List] Prof. Neaton visiting

by Nicolas Sawaya

Hello AAG Group! Professor Jeffrey Neaton will be visiting from LBNL and Berkeley’s physics department, for the Boston Theochem seminar series on Wednesday, *November 8*. His talk will be at *4:15pm* in Pfizer lecture hall in the chemistry building. As you may know, his research program involves electronic structure methods applied to solid state and chemical systems, often for energy applications. https://commons.lbl.gov/display/neatongroup/Research https://commons.lbl.gov/display/neatongroup/Materials >From what I've heard, he has a great personality. *Please email me if you're interested in a meeting slot, and/or lunch/dinner.* Cheers, Nicolas

7 years, 5 months

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aspuru-list November 2016