aspuru-list December 2012

aspuru-list@lists.fas.harvard.edu

18 participants
36 discussions

[Aspuru-Guzik group list] ITAMP topical lunch discussion: Thursday December 6 @ 12:00

by Mikhail Lemeshko

Dear Friends, On Thursday, December 6, there will be an ITAMP topical lunch discussion. Tea Room (P-226) @ CfA (60 Garden Street) Time: 12:00-1:30 As always pizza will be served. Speaker: Chris Chan Title: Some new perspectives and applications of open quantum systems Abstract: Quantum information processing relies on an accurate account and controllability of the quantum correlation among the system, the control and the environment. Not only does the study of open quantum systems provide a theoretical understanding of the fundamental decoherence mechanism, but also enable scientists to engineer useful quantum operations to manipulate various quantum systems. Here, we will present two new perspectives along this direction: we will introduce a theoretical approach to treat open quantum system problems using diagrammatic techniques in the same spirit of the Keldysh non-equilibrium Green's function in order to go beyond the existing Master equation paradigm; and we will describe a new proposal to generate distant qubits entanglement by projective measurements of the multiphotonic environment. Looking forward to seeing you there, Misha Lemeshko -- Dr. Mikhail Lemeshko Institute for Theoretical Atomic, Molecular, and Optical Physics (ITAMP) Harvard-Smithsonian Center for Astrophysics MS-14 60 Garden St. Cambridge, MA 02138 U.S.A. mlemeshko(a)cfa.harvard.edu http://sites.google.com/site/mishalemeshko/ Tel. +1 (617) 496-7610 Fax +1 (617) 496-7668

11 years, 5 months

[Aspuru-Guzik group list] Fwd: Lunch with Greg Engel - Wednesday

by Stéphanie Valleau

Hi everyone, Here is an email advertizing lunch with Greg Engel, please contact Bobby to sign-up! Best, Stephanie ---------- Forwarded message ---------- From: Bobby Day <bobby.day23(a)gmail.com> Date: Mon, Dec 3, 2012 at 8:21 PM Subject: Lunch with Greg Engel - Wednesday To: Jarrod McClean <jmcclean(a)fas.harvard.edu>, Stephanie Valleau < svalleau(a)fas.harvard.edu> Cc: Max Mankin <maxmankin(a)gmail.com> Hey Jarrod and Stephanie, Could one of you all please forward the email below (and CC me) to everyone in your lab? Thanks! ------ Dear students and postdocs, Professor Greg Engel from the University of Chicago will be visiting campus on Wed. Dec 5. There are only a few spots available for lunch with him from 12 - 1:10 PM. Please let me know by this evening if you would like to attend. Below is his group website: engelgroup.uchicago.edu Best, Bobby Day Lieber Group -- Stéphanie Valleau PhD student in Chemical Physics Harvard University CCB, 12 Oxford St. Mailbox 312, Cambridge, MA, USA

11 years, 5 months

[Aspuru-Guzik group list] Fwd: talk today

by Cynthia M. Chew

---------- Forwarded message ---------- From: Stopa, Michael <stopa(a)lsdiv.harvard.edu> Date: Mon, Dec 3, 2012 at 10:36 AM Subject: talk today To: Aspuru-Assistant <aspuru.assistant(a)gmail.com> ** ** Hi Cynthia,**** ** ** Alan sent this announcement around last week for me. It is about a talk today at noon by my visitor.**** ** ** Could you send this as a reminder to the group this morning? Thanks!**** ** ** -Mike**** ** ** ** ** This Monday (today!!), Dr. Normand Modine from Sandia National Labs will be visiting. He is giving a talk which includes lunch and is summarized below.* *** ** ** Computing Semiconductor Defect Properties: Band Gap Levels and Beyond**** ** ** Dr. Normand A. Modine**** Sandia National Laboratories**** ** ** Date: Monday, December 3, 2012**** Time: 12:00 noon**** Where: LISE 303**** What else: lunch provided for those who RSVP**** RSVP: send a note indicating plan to attend to stopa(a)cns.fas.harvard.edu**** ** ** abstract**** Calculations based on the Kohn-Sham Density Functional Theory (DFT) have been widely used to predict the band-gap levels of point defects in semiconductors. Several additional defect properties are needed in order to fully understand how defects influence the behavior of materials. We will discuss a set of ongoing efforts to predict defect properties using a general approach in which DFT at the atomistic scale is coupled with other models in order to bridge to longer length and time scales. For example, DFT results interpreted in light of a set of approximate bounds on the defect levels are combined with Franck-Condon theory in order to obtain activation energies for carrier-capture at defects. Likewise, kinetic Monte-Carlo simulations based on energies obtained from a cluster expansion fit to DFT results help us predict the effects of alloying on defect diffusion. Finally, rate equations and kinetic Monte-Carlo incorporating parameters obtained from DFT are used to investigate the effects of non-equilibrium carrier concentrations on defect diffusion and defect induced carrier recombination. The results of these calculations help us understand technologically important phenomena in solid-state lighting and the annealing of radiation damage.**** ** ** ** **

11 years, 5 months

[Aspuru-Guzik group list] [Aspuru-meetings-list] special group meeting on "Computational Design of Materials for Organic Photovoltaics" by Jarvist Frost, Tue, 2pm Div Room

by Johannes Hachmann

Hi everybody, As I mentioned on Friday, we will have a special group meeting tomorrow (Tuesday) at 2pm in the Division Room. Our speaker is Jarvist Frost from the group of Jenny Nelson at Imperial College London. Please find the title and abstract of his talk below. We still have meeting slots with Jarvist before his seminar, so please let me know asap if you want to meet with him. Cheers Johannes ###################################################### Computational Design of Materials for Organic Photovoltaics Jarvist Moore Frost, Samuel Foster, Jenny Nelson Imperial College London, London, United Kingdom. Designing higher efficiency and more stable organic solar cells will require new materials. Computational chemistry offers the opportunity for large combinatorial sifts through potential structures without the time and expense of physical synthesis. We have developed heavily automated methods based on electronic structure calculations to probe the material parameters that control charge dynamics in these materials. In order to study charge transport in the weak coupling limit we calculate electronic transfer integrals explicitly for representative molecular assemblies generated by atomistic molecular modelling. We study the inner sphere reorganisation energies of relevant existing and hypothesised molecules, including heterocycles, non-benzenoid aromatics and non-fullerene acceptors to identify areas of possible future synthesis.We treat energetic disorder by combining a molecular dynamics approach with a tight-binding model for some classical conjugated polymers, generating densities of stateswhich can be compared with experiment. These studies indicate that torsional freedom of the backbone is the dominant source of energetic disorder. In order to study photo-excited states and the mechanism of charge separation, Singlet and Triplet excited states are investigated with Time-Dependent (TD) Density Functional Theory (DFT) and compared to transient absorption data for newly synthesised push-pull polymers. We then apply Generalized Kohn-Sham (GKS) DFT with the ab-initio tuned BNL meta-hybrid range-separated functional to probe the nature of charge generation at the Donor-Acceptor (DA) interface in the organic solar cell and the role of the charge transfer state. The self-consistent tuning of the functional allows us to go correct for failings in standard hybrid functionals which are particularly important in charge-transferring systems such as the DA interface. We apply our results in suggesting rules for the rational choice of chemical structure in the synthesis of new materials. ----------------------------------------------- Dr. Johannes Hachmann Research Associate Aspuru-Guzik Research Group Harvard University Department of Chemistry and Chemical Biology 12 Oxford St, Rm M104A Cambridge, MA 02138 USA eMail: jh(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

11 years, 5 months

[Aspuru-Guzik group list] Fwd: From the Office of Vice Provost for Research, Richard D. McCullough

by Alan Aspuru-Guzik

Those group members that have not taken this course are required to do so by NSF requirements. Otherwise I cannot pay you from certain grants. Even if you are in a fellowship you should take it, as I can incur expenses in your travel, etc. Thanks, Alan -- Alan Aspuru-Guzik Associate Professor of Chemistry and Chemical Biology Harvard University http://aspuru.chem.harvard.edu Forwarded message: > From: Aloise, Allen <aloise(a)chemistry.harvard.edu> > To: #List-CCB-Gradstudents <gradstudents(a)chemistry.harvard.edu>, #List-CCB-PostDocs <postdocs(a)chemistry.harvard.edu>, #List-CCB-OtherGradStudents <othergradstudents(a)chemistry.harvard.edu> > Cc: #List-CCB-Faculty <faculty(a)chemistry.harvard.edu>, #List-CCB-Faculty_Staff <faculty_staff(a)chemistry.harvard.edu> > Date: Monday, December 3, 2012, 8:33:06 AM > Subject: FW: From the Office of Vice Provost for Research, Richard D. McCullough > > November, 2012 > > Students and Colleagues: > > It is with pleasure that I write to announce a new January Term course offering on “Responsible Conduct of Research (RCR)”. This is the first time that this popular course will be offered during the January term. In addition to providing an overview of “best practices” in the responsible conduct of research, the course is an excellent professional development opportunity for anyone interested in pursuing or furthering a career in research. > > Topics covered by co-instructors Alan Saghatelian (Associate Professor, Department of Chemistry and Chemical Biology) and Delia Wolf (Associate Dean for Regulatory Affairs & Assistant Professor, HSPH Department of Health Policy and Management), and other subject-matter experts, will include: grant-writing and budgeting; intellectual property; authorship and peer review; mentorship; data acquisition and management; ownership of data and biological samples; research involving human and animal subjects; and conflicts of interest. > > “Responsible Conduct of Research (RCR)” is not mandatory. It does, however, fulfill the National Science Foundation (NSF) and National Institutes of Health (NIH) requirements for formal Responsible Conduct of Research (RCR) instruction (see http://bit.ly/RCRGuidance for agency-specific guidance). The class will meet January 17, 18, 22, & 23— 8:30 am to 12:30 pm and will use case study assignments to examine and develop knowledge of key topics in the areas of professional and ethical conduct of research. > > To register for this course, please visit: http://bit.ly/Jan13RCR. Download the syllabus by clicking here:http://bit.ly/Jan13RCRSyllabus. If you have further questions about the course, please contact the teaching assistant, Alyssa Speier, at aspeier(a)hsph.harvard.edu (mailto:aspeier@hsph.harvard.edu). > > Regards, > > Richard D. McCullough > Vice Provost for Research > > “Responsible Conduct of Research” is co-sponsored by the Office of the Vice Provost for Research, the Faculty of Arts and Sciences, the School of Engineering and Applied Sciences, the FAS Office of Postdoctoral Affairs, the Graduate School of Arts and Sciences, Harvard Integrated Life Sciences, the School of Public Health Office of Regulatory Affairs and Research Compliance, and the Harvard Catalyst. > > >

11 years, 5 months

[Aspuru-Guzik group list] Impressions about Changwon Suh

by Alan Aspuru-Guzik

Dear group members, Let me know your impressions about Changwon Suh, his talk and your interactions one-on-one with him. I need to make the decision soon, as this fuel-cell project is very time-limited. Thank you all, Best, Alan Alán Aspuru-Guzik | Associate Professor Harvard University | Department of Chemistry and Chemical Biology 12 Oxford Street, Room M113 | Cambridge, MA 02138 (617)-384-8188 | http://aspuru.chem.harvard.edu | http://about.me/aspuru

11 years, 5 months

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aspuru-list December 2012