aspuru-list March 2016

aspuru-list@lists.fas.harvard.edu

23 participants
63 discussions

[Aspuru-Guzik Group List] Pre-farewell lunch tomorrow with Afshan, 12:00pm

by Benjamin Sanchez Lengeling

Hi A-G group! Afshan is leaving next week, we will be having a pre-sendoff lunch tomorrow ... korean style. If anybody wants to join, we are leaving from the Acapulco-plex offices (AKA new siberia) at 12:00pm, heading to Kaju Tofu House <http://www.yelp.com/biz/kaju-tofu-house-cambridge> (Harvard Square). Hope is all is well, Ben

8 years, 1 month

[Aspuru-Guzik Group List] Group Meeting, Mar 24, 2:30 PM, Div Room

by Ian Kivlichan

Hi all, Tomorrow Borja will give group meeting. See below for the title and abstract. Best, Ian ------------------------------------- Speaker: Borja Peropadre Title: Non-universal quantum simulators: boson sampling and spin sampling Abstract: In this talk I will briefly review the importance of exploring new computing paradigms, such as quantum computing and quantum simulations. In particular, I will focus on non-universal quantum simulators, which have attracted a great deal of attention during the past years. This is for instance the case of boson sampling, a problem proposed by Scott Aaronson and Alex Arkhipov in 2011 [1]. Aaronson and Arkhipov showed that predicting the measurement statistics of random linear optics circuits is a classically hard problem. I will show that this problem is as hard as simulating the short time evolution of a large but simple spin model with long range XY interactions [2]. [1] S. Aaronson, A. Arkhipov, Proceedings of the forty-third annual ACM symposium on Theory of computing (ACM, 2011) pp. 333-342 [2] B. Peropadre, A. Aspuru-Guzik, J. J. Garcia-Ripoll, arXiv:1509.02703

8 years, 1 month

[Aspuru-Guzik Group List] [Monday, March 28th 10AM] Group Picture (This Time By A Professional) !

by Siria Serrano

Dear Group Members, Professor Mohajeri and her husband, professional photographer, Soroush Nafissi have offered to take a few group pictures for us and we've accepted! The picture will take place on* Monday, March 28th at 10AM in the Division Room*. Post-doc candidate Javad Hashemi will start his talk at 10:30 AM so we ask that everyone be prompt in arriving at 10 so we can take the pictures and be ready for Javad right after. Last but not least, this will be Afshan's last day with the group before she returns to Iran so you'll have one more chance to wish her farewell! You have the weekend to plan your outfit! 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>*

8 years, 1 month

[Aspuru-Guzik Group List] TODAY - ITAMP/HQOC Joint Quantum Sciences Seminar: Jeroen van den Brink

by Ploucha, Clare Dolores

HQOC/ITAMP Joint Quantum Sciences Seminar Wednesday, March 23, 2016 4:00 PM, Jefferson 250 Prof. Jeroen van den Brink "Resonant Inelastic X-ray Scattering on high Tc cup rates and magnetic iridates" Resonant Inelastic X-ray Scattering (RIXS) provides direct access to elementary charge, spin and orbital excitations in complex oxides. As a technique it has made tremendous progress with the advent high-brilliance synchrotron X-ray sources. From the theoretical perspective the fundamental question is to precisely which low-energy correlation functions RIXS is sensitive. Depending on the experimental RIXS setup, the measured charge dynamics can include charge-transfer, phonon, d-d and orbital excitations [1]. The focus of this talk will be on RIXS as a probe of spin dynamics and superconducting gap of high-Tc cuprates [2-4] and the combined magnetic and orbital modes in strongly spin-orbit coupled iridium-oxides [5-10]. [1] L. J. P. Ament, et al., Rev. Mod. Phys. 83, 705 (2011). [2] L. Braicovich, et al., Phys. Rev. Lett. 104, 077002 (2010). [3] M. P. M. Dean, et al., Nature Materials 11, 850 (2012). [4] P. Marra, et al., Phys. Rev. Lett. 110, 117005 (2013). [5] L. J. P. Ament, et al., Phys. Rev. B 84, 020403 (2011). [6] V. M. Katukuri, et al., Phys. Rev. B 85, 220402 (2012). [7] N. A. Bogdanov, et al., Phys. Rev. B 85, 235147 (2012). [8] J. Kim, et al., Phys. Rev. Lett. 108, 177003 (2012). [9] H. Gretarsson, et al., Phys. Rev. Lett. 110, 076402 (2013). [10] A. Lupascu, et al., Phys. Rev. Lett. 112, 147201 (2014). Marton Kanasz-Nagy "Resonant inelastic x-ray scattering as a band structure probe in cuprates" Student Presentation from 4:00-4:10 PM Refreshments Served from 4:00-4:30 PM Guest Presentation from 4:30-6:00 PM

8 years, 1 month

[Aspuru-Guzik Group List] THEOCHEM Seminar Tomorrow: Prof. Eugene Shakhnovich

by Teresa Tamayo

*Understanding evolution on multiple scales: from protein physics to population genetics* Prof. Eugene Shakhnovich When: Wednesday, March 23rd 4 p.m. Where: MIT Building 4, Room 163 Biological phenomena unfold in a broad range of scales ranging from molecules to cells to populations and ecosystems. Variation of molecular properties of biomolecules profoundly impact the ability of cells to survive and propagate (fitness). Finally, the fate of a mutation is decided by Darwinian selection on the level of the population, where three outcomes are possible: fixation in the population, elimination by purifying selection or separation in the population in a subdominant clone (polymorphism). In this lecture I will outline my lab’s and others efforts in an emerging new field which merges molecular mechanism with evolution. I will review basic concepts and models that contributed to our multiscale understanding of physical-chemical basis of biological phenomena. First, I will discuss physical chemistry of protein folding. I will present the fundamental heteropolymer model of protein folding and briefly outline the statistical mechanical analysis, which uncovered the energy gap criterion - the necessary and sufficient conditions for a heteropolymer sequence to encode a foldable protein. I will highlight the analogy and fundamental differences between heteropolymer and spin glass models. I will also discuss how understanding of basic principles of protein folding helps in our efforts to design new proteins and decipher the ‘’messages’’ hidden in multiple sequence alignment. I will then discuss the analogy between sequence selection for energy gaps and statistical mechanics of a class of generalized spin models. The statistical mechanical view of sequence selection enjoyed renaissance with the development of statistical methods to derive structural information about proteins from the analysis of variation in multiple sequence alignment. Finally I will discuss the relation between selection for foldable sequences and thermodynamic and kinetic mechanisms of protein folding such as first-order-like cooperativity. Next, I will present recent efforts at modeling evolutionary dynamics that merges molecular mechanisms with population genetics. Traditional population genetics models are agnostic to the physical-chemical nature of mutational effects. Rather they operate with an a prior assumed distributions of fitness effects (DFE) of mutations from which evolutionary dynamics are derived. Alternatively some population genetics models aim to derive DFE from evolutionary observations. In departure with this tradition the novel multiscale models integrate the molecular effects of mutations on physical properties of proteins into physically intuitive yet detailed genotype-phenotype relationship (GPR) assumptions. I will present a range of models from simple analytical diffusion-based model on biophysical fitness landscapes to more sophisticated computational models of populations of model cells where genetic changes are mapped into molecular effects using biophysical modeling of proteins and ensuing fitness changes determine the fate of mutations in realistic population dynamics. Examples of insights derived from biophysics-based multiscale models include the scale-free character of Protein Universe, the fundamental limit on mutation rates in living organisms, physics of thermal adaptation, co-evolution of protein interactions and abundances in cytoplasm and related results, some of which I will present and discuss. Finally I will briefly present “bottom-up: experimental efforts based on genome editing approaches to test basic assumptions of multiscale biophysics-based models of evolution.

8 years, 1 month

[Aspuru-Guzik Group List] JupyterDays: list of interesting things

by Benjamin Sanchez Lengeling

Hi A-G group, Went to the JupyterDays <http://blog.jupyter.org/2016/02/16/jupyterdays-boston-2016/> conference th is last week ...since many people in the group use jupyter notebooks (formerly ipython notebooks), I wanted to share some new features/links that were mentioned in the conference in case they might be useful to anybody...sorry for the long list..there were too many exciting things going on *Dashboard:* Jupyter extensions that enables the layout and presentation of grid-based dashboards from notebooks. ..can be exported as webapps https://github.com/jupyter-incubator/dashboards *Dat:* open-source, decentralized data sharing tool for efficiently versioning and syncing changes to data. http://dat-data.com/ *binder: *Turn a GitHub repo into a collection of interactive notebooks http://mybinder.org/ maybe try it with the ligo gravitational wave experiment: https://github.com/minrk/ligo-binder *collaborative jupyter notebooks: *one of the features that will be coming in the few months, no link to show..just a news bit to show it's real http://news.berkeley.edu/2015/07/07/jupyter-project/ <http://news.berkeley.edu/2015/07/07/jupyter-project/> *nbpresent:* powerpoint-style jupyter slide creater https://github.com/Anaconda-Server/nbpresent <https://github.com/Anaconda-Server/nbpresent> J <http://news.berkeley.edu/2015/07/07/jupyter-project/>upyter in UC Berkeley's Data Science Education Program <https://github.com/odewahn/jdboston16/blob/master/presentations/berkeley-da…> Nice example of jupyter being deployed in a university course setting Also: https://www.gitbook.com/ https://github.com/elaine84/jupyter-synchronized-folders <https://github.com/elaine84/jupyter-synchronized-folders> *Setup a remote jupyterhub server in less than a hour:* http://jupyterhub.surge.sh/ I did it and tried it out with 3 users...works easy and well *O'reilly Media + Jupyter + videos: *They showed off a reaaally awesome demo that will be available in a few weeks. Basically they are looking at pairing videos of experts with a jupyter notebook...the video s yncs with your current position in the notebook with runnable code, the notebook is hosted online and they are looking at this as the future of publishing for computing related textbooks. https://www.oreilly.com/ideas/jupyter-at-oreilly (not the demo, just a news bite) <https://www.oreilly.com/ideas/jupyter-at-oreilly> *JupyterDays hackpad/github: *notes https://jupyter.hackpad.com/JupyterDays-Boston-lPYwiF8Yxxp https://github.com/odewahn/jdboston16 <https://github.com/odewahn/jdboston16> Hope all is well, Ben

8 years, 1 month

[Aspuru-Guzik Group List] Dr. Javad Hashemi postdoc visit Monday March 28

by Steven A. Lopez

Dear Group, Next Monday Dr. Javad Hashemi, a postdoc candidate will visit us from the University of Helsinki. He intends to talk about his work on perovskite solar cells, and is interested in the Clean Energy Project or OLED research within our group. I'd like people from all subgroups to pick a 30 minute block to meet with him on *March 28, 2016*. I've attached his talk abstract below. Thanks, Steven At the end of the last decade, a new class of low-cost/high-efficiency photovoltaics, based on perovskite materials, emerged from the field of dye-sensitized solar cells. Since the first report on CH3NH3PbI3 absorbers with 3.5% efficiency in 2009, their efficiency has been constantly improving; and as of writing, the record efficiency is 20.1%. Experimental studies show that the efficiency of perovskite compounds is sensitive to various factors such as substrate material, synthesis methods, cell, architecture, etc. However, the physics behind such a sensitivity is yet to be fully understood while such an understanding is crucial for optimizing these emerging cells for real-life usage. In this talk, I will present our extensive problem-oriented study on the effect of structural deformation on electronic and absorption properties of CH3NH3PbI3 perovskite. I will show that on the one hand, perovskite can undergo a considerable structural deformation in its interface with substrates which affects the stability of the cell, and on the other hand induced strain can cause a direct-to-indirect band gap transition; and thus it affects the absorption coefficient of the compound noticeably. Our results will help to explain some of the experimental findings on the stability and efficiency of the perovskite cells.

8 years, 1 month

[Aspuru-Guzik Group List] March 23, 2016 - ITAMP/HQOC Joint Quantum Sciences Seminar: Jeroen van den Brink

by Ploucha, Clare Dolores

HQOC/ITAMP Joint Quantum Sciences Seminar Wednesday, March 23, 2016 4:00 PM, Jefferson 250 Prof. Jeroen van den Brink "Resonant Inelastic X-ray Scattering on high Tc cup rates and magnetic iridates" Resonant Inelastic X-ray Scattering (RIXS) provides direct access to elementary charge, spin and orbital excitations in complex oxides. As a technique it has made tremendous progress with the advent high-brilliance synchrotron X-ray sources. From the theoretical perspective the fundamental question is to precisely which low-energy correlation functions RIXS is sensitive. Depending on the experimental RIXS setup, the measured charge dynamics can include charge-transfer, phonon, d-d and orbital excitations [1]. The focus of this talk will be on RIXS as a probe of spin dynamics and superconducting gap of high-Tc cuprates [2-4] and the combined magnetic and orbital modes in strongly spin-orbit coupled iridium-oxides [5-10]. [1] L. J. P. Ament, et al., Rev. Mod. Phys. 83, 705 (2011). [2] L. Braicovich, et al., Phys. Rev. Lett. 104, 077002 (2010). [3] M. P. M. Dean, et al., Nature Materials 11, 850 (2012). [4] P. Marra, et al., Phys. Rev. Lett. 110, 117005 (2013). [5] L. J. P. Ament, et al., Phys. Rev. B 84, 020403 (2011). [6] V. M. Katukuri, et al., Phys. Rev. B 85, 220402 (2012). [7] N. A. Bogdanov, et al., Phys. Rev. B 85, 235147 (2012). [8] J. Kim, et al., Phys. Rev. Lett. 108, 177003 (2012). [9] H. Gretarsson, et al., Phys. Rev. Lett. 110, 076402 (2013). [10] A. Lupascu, et al., Phys. Rev. Lett. 112, 147201 (2014). Student Presentation from 4:00-4:10 PM Refreshments Served from 4:00-4:30 PM Guest Presentation from 4:30-6:00 PM -- Clare Ploucha Faculty Assistant to Professors Lukin & Greiner and their labs Department of Physics 17 Oxford St., Lyman 324A Cambridge, MA 02138 P. (617) 496-2544

8 years, 1 month

[Aspuru-Guzik Group List] Fwd: Invitation for special issue on quantum plasmonics in Journal of Optics

by Alan Aspuru-Guzik

Potential opportunity ---------- Forwarded message ---------- From: *Miriam Howland* <Miriam.Howland(a)iop.org> Date: Friday, March 18, 2016 Subject: Invitation for special issue on quantum plasmonics in Journal of Optics To: alan(a)aspuru.com Dear Professor Asupuru-Guzik, *Special Issue on quantum plasmonics* *Journal of Optics* (JOPT) occasionally commissions special issues that are designed to highlight particular topics in a timely manner. In light of the high interest of *quantum plasmonics, *Professor Zubin Jacob (Purdue University, USA), Professor Francisco J Garcia-Vidal (U Autonoma de Madrid, Spain) and Professor Eric Potma (UC Irvine, USA), acting as Guest Editors, would like to invite you to contribute an article in this subject area to a special issue of JOPT. The submission deadline is* 30 June 2016*. Individual articles will be published online *as early as possible after acceptance*. Publication will not be delayed awaiting completion of the whole special issue. All articles will feature on a dedicated special issue web page ( *http://iopscience.iop.org/2040-8986/focus/Special-issue-on-quantum-plasmonics* <http://iopscience.iop.org/2040-8986/focus/Special-issue-on-quantum-plasmoni…>), where you can find the articles which have been published so far. This page will continue to be gradually populated as more articles are published. The issue will be widely promoted to the optics and photonics communities, ensuring your work receives maximum visibility. It is our aim to attract the most active researchers in the field to contribute to the special issue, and to make it an important reference point in the development of quantum plasmonics research. Submissions are invited for *original research articles*. The issue will address a range of topics, including: · Weak coupling and giant Purcell enhancement in plasmonics · Strong coupling and time dynamics of single emitters near plasmonic nanoparticles · Quantum size effects in plasmonic structures · Single photon emitters coupled to plasmonic modes · SPASER · Nanoengineering of spontaneous emission from Nitrogen Vacancy Centers in diamond · Quantum nanophotonics with metamaterials · Entangled and squeezed plasmons If you feel that you and/or your colleagues can contribute to this issue we will consider manuscripts until *30 June 2016*. All manuscripts will be refereed according to the normal practice and quality standards of JOPT. Please find some details below on how to submit. Should you have any questions regarding the preparation of manuscripts or the suitability of your work for this issue, please do not hesitate to contact me. I would be grateful if you could indicate *your intention to submit *or not (together with a provisional title) *by 29 March 2016*, if possible. I look forward to hearing from you soon. With best wishes, *Miriam Howland*, on behalf of *Guest Editors* Professor Zubin Jacob (Purdue University,USA) Professor Francisco J Garcia-Vidal (U Autonoma de Madrid, Spain) Professor Eric Potma (UC Irvine, USA) *Miriam Howland* Associate Editor IOP Publishing Temple Circus, Temple Way, Bristol BS1 6HG, UK Direct Line +44 (0)117 930 1269 *ioppublishing.org* <http://ioppublishing.org> *Submission* Guidelines on preparing your article may be found online at the following link: *http://atom.iop.org/atom/help.nsf/LookupJournalSpecific/general-guidelines-for-authors~**#TOC4* <http://atom.iop.org/atom/help.nsf/LookupJournalSpecific/general-guidelines-…> You are requested to submit your article online via the ScholarOne website: *http://mc04.manuscriptcentral.com/jopt-iop* <http://mc04.manuscriptcentral.com/jopt-iop> Once you begin submission, please select manuscript type ‘*Special issue article*’ from the drop down menu, and for select special issue choose ‘*Special issue on quantum plasmonics*‘. Should you have any problems with submission, please email the journal inbox *jopt(a)iop.org* <javascript:_e(%7B%7D,'cvml','jopt(a)iop.org');>. ------------------------------ This email (and attachments) are confidential and intended for the addressee(s) only. If you are not the intended recipient please immediately notify the sender, permanently and securely delete any copies and do not take action with it or in reliance on it. Any views expressed are the author's and do not represent those of IOP, except where specifically stated. IOP takes reasonable precautions to protect against viruses but accepts no responsibility for loss or damage arising from virus infection. For the protection of IOP's systems and staff emails are scanned automatically.. Institute of Physics. Registered charity no. 293851 (England & Wales) and SCO40092 (Scotland) Registered Office: 76 Portland Place, London W1B 1NT ------------------------------ -- 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

8 years, 1 month

[Aspuru-Guzik Group List] Fwd: Post-doc Position

by Alan Aspuru-Guzik

---------- Forwarded message ---------- From: *David Mazziotti* <damazz(a)uchicago.edu> Date: Thursday, March 17, 2016 Subject: Post-doc Position To: David A Mazziotti <damazz(a)midway.uchicago.edu> Dear Colleagues, I have a post-doctoral opening in my group in the area of electronic structure. Please forward to students who may be looking for a post-doctoral position. Interested students should contact me directly by e-mail. Best wishes, David -------------------------------------------------------------------------------------------------------------------- David A. Mazziotti Professor Department of Chemistry James Franck Institute 929 E. 57th St. GCIS 105E The University of Chicago Chicago, IL 60637 USA E-mail: damazz(a)uchicago.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 | http://about.me/aspuru

8 years, 1 month

2024

2023

2022

2021

2020

2019

2018

2017

2016

2015

2014

2013

2012

2011

2010

2009

2008

2007

2006

aspuru-list March 2016