aspuru-list September 2014

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[Aspuru-Guzik group list] Too Few University Jobs For America's Young Scientists

by sarah mostame

http://www.npr.org/blogs/health/2014/09/16/343539024/too-few-university-job…

9 years, 7 months

[Aspuru-Guzik group list] [Aspuru-meetings-list] Group Meeting tomorrow

by Jennifer Wei

Hi everyone, This week, Ryan Babbush will be giving group meeting. The meeting will be held tomorrow (9/18) at 2:30pm in the Division room. Please see below for the title and abstract of his presentation. Jennifer State of the art in quantum algorithms for quantum chemistry Though widely believed to be classically intractable, quantum computers can exactly solve the electronic structure problem in polynomial time. Nonetheless, in December 2013 Microsoft posted (arXiv:1312.1695) predicting that a small quantum computer would require 300,000,000 years to solve a relatively modest but classically intractable benchmark. By early March, the same authors reduced their estimates to 30 years (arXiv:1403.1539) and in June they revised estimates to 300 seconds in yet another paper (arXiv:1406.4920). The latest results indicate that far from being impractical, quantum chemistry is among the most practical applications for small quantum computers. I will review what is known about the second quantized, quantum algorithm for quantum chemistry giving special attention to the techniques used to bound required runtime. I will present results (obtained in collaboration with the Microsoft group) indicating that the recent results have bounded the cost of these algorithms in terms of an inappropriate parameter. Instead, I will argue that the types of atoms, rather than the number of orbitals, plays a crucial role in determining scaling of the quantum algorithm. I will introduce several methods for further improving the quantum algorithm using insights from classical approaches to electronic structure. _______________________________________________ Aspuru-meetings-list mailing list Aspuru-meetings-list(a)lists.fas.harvard.edu https://lists.fas.harvard.edu/mailman/listinfo/aspuru-meetings-list

9 years, 7 months

[Aspuru-Guzik group list] Volunteers Needed - Party Tomorrow

by Marlon Cummings

Hey: We need a few volunteers for clean-up after the party tomorrow. Cynthia and I will be leaving before it ends. Thanks, Marlon. --------------- Marlon G. Cummings Lab Manager, Aspuru-Guzik Group Mallinckrodt M112 Department of Chemistry and Chemical Biology Harvard University 12 Oxford Street Cambridge, MA 02138 617-496-9964 617-496-9411 (fax) http://aspuru.chem.harvard.edu/

9 years, 7 months

[Aspuru-Guzik group list] GPU developments

by Xavier Andrade

Dear all, We have to prepare a report for the Nvidia CCOE grant. It would be great that those of you that have done some GPU related stuff could send me a paragraph or two about it, and any publications or talks related to GPUs published within the last year. Thanks, Xavier

9 years, 7 months

[Aspuru-Guzik group list] ITAMP lunch seminar - Hong Ling (Friday, 9/19)

by Richard Schmidt

ITAMP Topical Lunch Discussion Date: Friday, September 19th Time: 12:00-1:30 pm Pizza will be served. 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. Speaker: Hong Y. Ling, Rowan University Title: Polarons in a dipolar condensate Abstract: We consider a polaronic model in which impurity fermions interact with background bosons in a dipolar condensate. The polaron in this model emerges as an impurity dressed with a cloud of phonons of the dipolar condensate, which, due to the competition between the attractive and repulsive part of the dipole-dipole interaction, obey an anisotropic dispersion spectrum. We study how this anisotropy affects the Cerenkov radiation of Bogolubov phonon modes, which can be directly verified by experiments in which a dipolar BEC moves against an obstacle. We study the spectral function of the impurity fermions, which is directly accessible to the momentum resolved rf spectroscopy experiments in cold atoms.

9 years, 7 months

[Aspuru-Guzik group list] [IACS-events] IACS Seminar with Chris Rycroft (Harvard SEAS) on Friday, 9/19 in Pierce 209

by Baker, Natasha

Date: Friday, September 19, 2014 Location: Pierce 209, 29 Oxford Street, Cambridge, MA 02138---- NEW LOCATION!!! Speaker: Chris Rycroft, Assistant Professor in Applied Mathematics, Harvard SEAS Time: Informal lunch with speaker, 12:30pm. Talk, 1:00pm Title: High-throughput Screening of Crystalline Porous Materials gCal <https://www.google.com/calendar/render?cid=http://www.seas.harvard.edu/cale…> iCal<webcal://www.seas.harvard.edu/calendar/event/77951/feed.ics> Abstract: Crystalline porous materials, such as zeolites, contain complex networks of void channels that are exploited in many industrial applications. A key requirement for the success of any nanoporous material is that the chemical composition and pore topology must be optimal for a given application. However, this is a difficult task, since the number of possible pore topologies is extremely large: thousands of materials have been already been synthesized, and databases of millions of hypothetical structures are available. This talk will describe the development of tools for rapid screening of these large databases, to automatically select materials whose pore topology may make them most appropriate for a given application. The methods are based on computing the Voronoi tessellation, which provides a map of void channels in a given structure. This is carried out using the software library Voro++, which has been modified to properly account for three-dimensional non-orthogonal periodic boundary conditions. Algorithms to characterize and screen the databases will be described, and an application of the library to search for materials for carbon capture and storage will be discussed. Speaker bio: Chris Rycroft is an applied mathematician in the School of Engineering and Applied Sciences<http://seas.harvard.edu/> at Harvard University<http://people.seas.harvard.edu/%7Echr/www.harvard.edu>. His research focuses on mathematical modeling and scientific computation, particularly for interdisciplinary applications in science and engineering. He works on a variety of problems, and has collaborated in a number of fields including physics, biology, materials science, and mechanical engineering. From 2010–2013, he was a Morrey Assistant Professor in the UC Berkeley Mathematics Department<http://math.berkeley.edu/%7Echr/>, and was involved in the Bay Area Physical Sciences-Oncology<http://bayareapsoc.org/> where he collaborated with several experimental groups at Berkeley and UC San Francisco on using computational modeling to understand the role of mechanical forces between cells and their environment. *********************** UPCOMING SEMINARS 10/3 Nima Dehghani (Wyss Institute, Harvard) 10/10 D.E. Shaw 10/17 Ashish Mahabal (Caltech) 10/31 Chris Miller (Brandeis & HHMI) 11/14 Bill Henshaw (Rensselaer Polytechnic Institute) 11/21 TBA Visit http://iacs.seas.harvard.edu/events to subscribe to our Google calendar, manage your subscription to this mailing list, or access video and audio recordings of previous seminars. _______________________________________________ Iacs-events mailing list Iacs-events(a)seas.harvard.edu https://lists.seas.harvard.edu/mailman/listinfo/iacs-events

9 years, 7 months

[Aspuru-Guzik group list] Fwd: Faculty Opening in Computational Biophysics

by Alan Aspuru-Guzik

---------- Forwarded message ---------- From: *Feng Wang* <fengwang(a)uark.edu> Date: Monday, September 15, 2014 Subject: Faculty Opening in Computational Biophysics To: Feng Wang <fengwang(a)uark.edu> Dear Colleague, The Department of Chemistry and Biochemistry at the University of Arkansas is looking for a tenure track assistant professor in computational biophysics. If you know anybody who might be interested in such a position, please point them to http://www.ccl.net/cca/jobs/joblist/mess0031124.shtml Regards, Feng Wang Associate Professor, Department of Chemistry and Biochemistry, University of Arkansas PS. I apologize if you receive more than one copy of this email. -- 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

9 years, 7 months

[Aspuru-Guzik group list] Fwd: Tenure Track Positions in DFT/QMC/MD/CFD, etc at Beijing Computational Science Research Center

by Alan Aspuru-Guzik

---------- Forwarded message ---------- From: *Cai, Wei* <wcai(a)uncc.edu> Date: Monday, September 15, 2014 Subject: Tenure Track Positions in DFT/QMC/MD/CFD, etc at Beijing Computational Science Research Center To: *FYI:* *Tenure Track Assistant Professor Positions in Algorithms * *at Beijing Computational Science Research Center (CSRC): * CSRC (www.csrc.ac.cn/joinus/) is a newly established multi-discipline center for basic research in areas of applied mathematics, computational science,computational physics, quantum chemistry, mechanics, computational materials science, and other emerging fields. The center is equipped with an in-house 14k core computing cluster Tianhe2-JK (with 800 Tflops computing power) built by the maker of world’s No.1 supercomputer TianHe2. Monthly salary for the positions is RMB 20,000-30,000 depending on qualification and center research funding, housing, and transportation benefits are also provided. CSRC will assist the successful candidate to apply for China's global talent program for young scientists with awards of considerable compensation and research funding. Multiple positions are available for strongly-motivated researchers to conduct high quality computational algorithms research with scientists at CSRC in the following targeted areas: ** quantum Monte Carlo methods * * * density functional theory calculations & GW methods* ** ab initio MD and classical MD * ** numerical linear algebra for parallel high performance computing (HPC)* ** HPC CFD or CEM with expert experience in parallel computing* ** image and data analysis.* The potential candidates should demonstrate record of top quality independent research in the development of computational methods and their applications in one of the targeted areas and have experience in conducting scientific computing interdisciplinary research. The candidate is expected to engage in joint research with staff scientists at CSRC in condensed matter physics, quantum optics, quantum information, Green energy and functional materials, biology, and material sciences. Applications should consist of curriculum vitae, including a list of publications, summary of future research plans, start-up budget, and three letters of reference. Please identify the position area in your application. Application materials should be electronically sent to Ms. Juan Yang by email *yangjuan(a)csrc.ac.cn <javascript:_e(%7B%7D,'cvml','yangjuan(a)csrc.ac.cn');>* with subject line "*Algorithms Tenure Track Position*". Positions are available immediately and reviews will continue until positions are filled. --------------------------------- Wei Cai, Professor Dept of Math & Stat. UNC Charlotte Charlotte, NC 28223 Tel. 704-687-0628 www.math.uncc.edu/~wcai ---------------------------------- -- 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

9 years, 7 months

[Aspuru-Guzik group list] [Aspuru-meetings-list] Fwd: 9/18 at 4pm in Pierce 209: E. Bryan Coughlin on “Robust and dynamic polymer membranes for anion transport”

by Cynthia M. Chew

---------- Forwarded message ---------- From: Lefebvre, Sarah <sarahl(a)seas.harvard.edu> Date: Mon, Sep 15, 2014 at 4:03 PM Subject: 9/18 at 4pm in Pierce 209: E. Bryan Coughlin on “Robust and dynamic polymer membranes for anion transport” To: materials-science <materials-science(a)seas.harvard.edu> Cc: "Alan Aspuru-Guzik (aaspuru(a)chemistry.harvard.edu)" < aaspuru(a)chemistry.harvard.edu>, "aspuru.staff(a)gmail.com" < aspuru.staff(a)gmail.com>, "Cynthia M. Chew ( aspuru-assistant(a)chemistry.harvard.edu)" < aspuru-assistant(a)chemistry.harvard.edu> _______________________________________________ Aspuru-meetings-list mailing list Aspuru-meetings-list(a)lists.fas.harvard.edu https://lists.fas.harvard.edu/mailman/listinfo/aspuru-meetings-list

9 years, 7 months

[Aspuru-Guzik group list] Peter Knowles visiting the group TODAY

by Dmitrij Rappoport

Dear all, Peter Knowles, a great quantum chemist working at the Cardiff University, UK http://www.cardiff.ac.uk/chemy/contactsandpeople/academicstaff/knowles-pete… and a friend of Alán's, is paying an impromptu visit to the group TODAY. We will have an informal meeting with him at 3pm today at the theory couches. Come for the quantum chemical methods, stay for the nice conversation! Best, Dmitrij

9 years, 7 months

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aspuru-list September 2014