aspuru-list May 2014

aspuru-list@lists.fas.harvard.edu

31 participants
68 discussions

by Semion Saikin

Cool insect - a classical version of Schrodinger's cat :) http://en.wikipedia.org/wiki/Polypedilum_vanderplanki Semion -- ******************************************** Semion K. Saikin, PhD Department of Chemistry and Chemical Biology Harvard University 12 Oxford Street, Cambridge, MA 02138 email: saykin(a)fas.harvard.edu phone: (619)212-6649 ********************************************

9 years, 11 months

[Aspuru-Guzik group list] Shared Authorship Tools - Meet this Wednesday 1:30

by Tim Hirzel

Greetings Group, Wednesday at 1:30 in the division room we will examine shared paper writing tools. If there is enough interest, we will make plans to install one of them for the group. Salvatore has prepared some slides about the ShareLaTex tool and we will compare it to Authorea. If you would use a tool like this, please at least mail me if you cant make the meeting. Thanks, Tim

9 years, 11 months

[Aspuru-Guzik group list] Rob DiStasio Seminar at 2pm Today

by Cynthia M. Chew

Hi group, A reminder that the ITAMP/CCB seminar is happening in less than 1hr! 2pm Phillips Auditorium 60 Garden Street, Center for Astrophysics Dr. Rob DiStasio Princeton University “The Microscopic Structure, Equilibrium Density, and Local Environment of Liquid Water" In this work, we have performed extensive density functional theory (DFT) based ab initio molecular dynamics (AIMD) simulations of liquid water at ambient conditions in both the canonical (NVT) and isothermal-isobaric (NpT) ensembles to investigate the individual and collective importance of exact exchange, non-local van der Waals (dispersion) interactions, and nuclear quantum effects on the structural properties of liquid water. AIMD simulations which systematically account for these effects result in structural properties (like the oxygen-oxygen radial distribution function) which are in excellent agreement with experiment and a liquid water having an equilibrium density within a few percent of the experimental value of approximately 1 g/cm3. A detailed analysis of the local environment in ambient liquid water has revealed that individual water molecules naturally fluctuate between spatially high- and low-density environments and the corresponding inherent potential energy surface (IPES) is bimodal, consistent with the existence of polymorphism in the amorphous phases of water. With these findings, the methodology presented herein overcomes the well-known limitations of semi-local DFT and provides a detailed and accurate microscopic description of ambient liquid water. Best, Cynthia Cynthia M. Chew Faculty Assistant | Aspuru-Guzik Research Group Department of Chemistry and Chemical Biology | Harvard University 12 Oxford Street | Mallinckrodt 112 | Cambridge, MA 02138 617.496.1716 office | 617.496.9411 fax http://aspuru.chem.harvard.edu/

9 years, 11 months

[Aspuru-Guzik group list] Teaching fellow for Chem160.

by Alan Aspuru-Guzik

Dear all, I will have 3 1/4 teaching fellows for Chem160. So far, David Tempel and Thomas Markovich are already in. I need a third teaching fellow that can be a student or a postdoc. This is a task that will use HarvardX and iPython so a motivation for teaching quantum mechanics with hacking technology is highly encouraged. Let me know who ins interested in being the third person. 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

9 years, 11 months

[Aspuru-Guzik group list] Reminder seminar with Rob DiStasio 2pm today

by Martin Blood-Forsythe

*2:00 p.m.* *Phillips Auditorium* *Center for Astrophysics* *60 Garden St.* Dr. Robert DiStasio, Jr. Princeton University *The Microscopic Structure, Equilibrium Density, and Local Environment of Liquid Water”* -- Martin A. Blood-Forsythe

9 years, 11 months

[Aspuru-Guzik group list] Spare internal hard drives

by Er, Suleyman

I put 25 disks on the desk left-side of the printer in the main office. Please grab as you need for your work-related use. Best, Suleyman

9 years, 12 months

[Aspuru-Guzik group list] AAG group file storage

by Er, Suleyman

Hi all, We had a quick chat with Brian White (FAS-RC) about the future storage set-up of AAG Group. RC is going to build initially 500 TB of disk space for our group use (see the attachment). The storage space is planned to expand up to 2.0 PB in near future. The file system will be xfs. There is a possibility of using solid state drives as part of the new storage. If you have any project specific needs regarding file storage and access, please get in touch with Brian White (cced) asap. As always, we appreciate RC folks' cooperation on this, Best wishes, Suleyman PS. We have bunch of "2 TB Seagate internal hard drives" left from our retired Jabba01. These disks could be used to expand your local desktop storage space. If you want to claim any of these disks please let me know asap. [cid:32ABDC04-4928-4890-A605-AF00371D46E5@wrls.harvard.edu]

9 years, 12 months

[Aspuru-Guzik group list] ITAMP topical lunch discussion: Friday, May 9 @ 12:00

by tony.lee＠cfa.harvard.edu

ITAMP Topical Lunch Discussion Date: FRIDAY, May 9 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*: Brendan McLaughlin (Queen's University of Belfast) *Title: *Valence and inner-shell photoionization of trans-Fe and light atomic elements for astrophysical applications Abstract is attached

9 years, 12 months

[Aspuru-Guzik group list] [qip] Friday the 9th

by Edward Farhi

Hi Quanta We will meet on Friday at 11:00 in 6-310. Andris Ambainis is visiting and will come to our meeting. Also he will be speaking at 1:30 at our seminar. See you tomorrow! Eddie *********************************************** Edward Farhi Cecil and Ida Green Professor of Physics Director Center for Theoretical Physics Massachusetts Institute of Technology 6-300 Cambridge MA 02139 617 253 4871 *********************************************** _______________________________________________ qip mailing list qip(a)mit.edu http://mailman.mit.edu/mailman/listinfo/qip

9 years, 12 months

[Aspuru-Guzik group list] Aspuru Group Meeting today at 2:30 pm in Cabot Division Room

by Felipe Herrera

Hi everyone, Today Peter Love will give us a general talk about digital quantum simulation of the electronic structure problem. The title and abstract are below. See you there, Felipe Herrera *Title:* New Directions in Quantum Simulation of Quantum Chemistry *Abstract:* Quantum simulation proposes to use future quantum computers to calculate properties of quantum systems. In the context of chemistry, the target is the electronic structure problem: determination of the electronic energy given the nuclear coordinates of a molecule. Since 2006 we have been studying quantum approaches to quantum chemical problems, and such approaches must face the challenges of high, but fixed, precision requirements, and fermion antisymmetry. I will describe several recent algorithmic developments in this area including improvements upon the Jordan Wigner transformation, alternatives to phase estimation, adiabatic quantum computing approaches to the electronic structure problem, methods based on sparse Hamiltonian simulation techniques and the potential for hardware optimizations for these methods.

9 years, 12 months

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aspuru-list May 2014