aspuru-list July 2015

aspuru-list@lists.fas.harvard.edu

18 participants
28 discussions

[Aspuru-Guzik group list] [qip] gone fishing

by Edward Farhi

Hi Quanta I have gone fishing and will not be at MIT today. Please meet if you like but I will not be there at 11:00. Eddie Edward Farhi farhi(a)mit.edu _______________________________________________ qip mailing list qip(a)mit.edu http://mailman.mit.edu/mailman/listinfo/qip

8 years, 9 months

[Aspuru-Guzik group list] Group Meeting, July 16, 2:30 PM, Div Room

by Ian Kivlichan

Hi all, Tomorrow's group meeting will be given by Thomas. The title and abstract are included inline after this message. Best, Ian ------------------------------------- Speaker: Thomas Markovich Title: Enabling large-scale simulation of many-body dispersion forces in condensed phase systems Abstract: Dispersion interactions are ubiquitous in nature, and extremely important for explaining the structure and function of many systems, from soft matter to surfaces and solids. Due to their long-range and scaling with system size, dispersion interactions can prove particularly important in modeling nanostructured systems where reduced dimensionality creates large polarizable surfaces. Standard pairwise approximations are insufficient for such systems, and the true non-additive and many-body character of dispersion plays a crucial role. The many-body dispersion (MBD) method of Tkatchenko and co-workers [A. Tkatchenko et al., Phys. Rev. Lett. 108, 236402 (2012); A. Ambrossetti et al., J. Chem. Phys. 2014, 140, 18A508] seeks to address this behavior by computing the full many-body correlation energy for a fictitious set of coupled quantum harmonic oscillators that mimic the fluctuations of the real polarizable valence-electron density. Much of the work on MBD, to date, has focused on the energetics of various molecules and materials, with all necessary gradient information being obtained through numeric differentiation. We recently presented an implementation of the relevant analytic gradients with respect to nuclear displacements, which permitted fast and accurate geometry optimizations of many gas-phase systems and showed that PBE+MBD geometries matched those of highly accurate wavefunction theories at a fraction of the cost. In this talk I will describe an efficient implementation of the MBD energy and analytic gradients, which has enabled their application to larger simulations of condensed-phase systems. I will show examples of geometry and unit-cell optimizations with MBD corrections in the condensed phase, as well as the first ever MBD corrected band structure calculations.

8 years, 9 months

[Aspuru-Guzik group list] Fwd: 1772BRe Faculty Opening at RIT: Assistant/Associate/Full Professor in Biochemistry

by Alan Aspuru-Guzik

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 ---------- Forwarded message ---------- From: Dan Downie <dgdtwc(a)rit.edu> Date: Wed, Jul 15, 2015 at 2:05 PM Subject: 1772BRe Faculty Opening at RIT: Assistant/Associate/Full Professor in Biochemistry To: "alan(a)aspuru.com" <alan(a)aspuru.com> Dear Alan, As a member of our Internal Database for Faculty Recruitment I would like to inform you of an open faculty position at Rochester Institute of Technology (RIT) that you may be interested in. RIT is consistently named as a “Great College to Work For” by the Chronicle of Higher Education. RIT’s College of Science is seeking candidates for a tenure track Assistant/Associate/Full Professor in Biochemistry <https://jobs.brassring.com/tgwebhost/jobdetails.aspx?jobId=1098558&PartnerI…> position in their Chemistry and Materials Science department. The successful candidates will have a PhD in biochemistry or closely related discipline (chemistry with a focus on biological system, molecular-level life sciences), post-doctoral experience, a demonstrated record of publications and some university teaching experience. Applicants with exceptional academic merit may be considered at the associate or full professor levels. You can view the full details of the position and apply for the job by clicking on the link above. Please feel free to forward this message to others you feel may be interested in the position. Our office is in the process of updating our database records and would like to obtain updated contact information and an updated CV/Resume from you to attach to your database record. Would you please take a moment to provide me with updated contact information as indicated below and return it to me so we can update that information to keep your record viable? Having current contact information and an updated CV is necessary in order for us to be able to refer you to our faculty search committees as positions become available within your discipline. Thank you! *First Name: *Last Name: **Permanent Email Address: Street Address: City, State, and Zip: ***Cell Phone: Gender: Race: Ethnicity: Are you Hispanic/Latino? ASL Proficiency Level (None, Beginner, Intermediate, or Fluent): *Required to ensure the appropriate database record is updated. **A permanent email address like Gmail or Hotmail is preferred over a university email address. *** Cell or other phone numbers are only used as a last resort contact method in the event we cannot reach you by email, which is our preferred method of communication. Feel free to give me a call if you have any questions. We hope that you continue to be a member of our database and look forward to receiving your updated contact information and CV/Resume soon. Take care and have a great day! Dan *Dan Downie* Faculty Recruitment Assistant Rochester Institute of Technology 1119 Slaughter Hall, 111 Lomb Memorial Drive Rochester, NY 14623 (585) 475-2967 (585) 475-4480 (Fax) Web: www.rit.edu/OFR

8 years, 9 months

[Aspuru-Guzik group list] [Aspuru-meetings-list] Special Group Meeting, July 9, 2:30 PM, Div Room

by Ian Kivlichan

Hi all, Tomorrow's special group meeting will be given by Dominic Berry of Macquarie University. The title and abstract are included after this message. Best, Ian ------------------------------------- SPEAKER: Dominic Berry TITLE: Advances in quantum algorithms for Hamiltonian simulation ABSTRACT: Hamiltonian simulation is a major potential application of quantum computers, because it enables predictions to be made for physical quantum systems, as well as providing a foundation for other quantum algorithms. Standard methods for Hamiltonian simulation involve product formulae, where the Hamiltonian evolution is a product of evolutions for a series of short times. We have developed a range of advanced algorithms with greatly improved performance. One method is to compress product formulae, which gives an exponential improvement in some parameters. A crucial part of this is an oblivious form of amplitude amplification, which allows the steps of this procedure to be performed deterministically. This also enables us to perform evolution based on a truncated Taylor series. Another approach is to use a quantum walk; using oblivious amplitude amplification we are able to perform a superposition of different numbers of steps of the walk, providing greatly improved performance. _______________________________________________ Aspuru-meetings-list mailing list Aspuru-meetings-list(a)lists.fas.harvard.edu https://lists.fas.harvard.edu/mailman/listinfo/aspuru-meetings-list

8 years, 10 months

[Aspuru-Guzik group list] [qip] break

by Edward Farhi

Hi Quanta Some of us are away and others are feeling lazy so we will skip our group meeting this week. Eddie Edward Farhi farhi(a)mit.edu _______________________________________________ qip mailing list qip(a)mit.edu http://mailman.mit.edu/mailman/listinfo/qip

8 years, 10 months

[Aspuru-Guzik group list] New Group Member Steven Lopez

by Edward Pyzer-Knapp

Hi all! We have a new post-doc working in the group on the CEP :) Steven says: " Hi all! I'm a new postdoc in the group! I completed my PhD in computational organic chemistry at UCLA with Ken Houk last month, and B.S. in Chemistry at NYU. I am looking forward to exciting scientific collaborations with many of you. Within the Aspuru-Guzik group, I will navigate chemical space to identify new materials for OPVs and study donor-acceptor interface morphologies. In my free time, I like to go to live music shows in pubs and continually strive to learn about other cultures through food. Steven " Ed ************************************************************* Dr E.O. Pyzer-Knapp Harvard Clean Energy Project Department of Chemistry and Chemical Biology Harvard University Cambridge, MA 02138 visit us - http://cleanenergy.molecularspace.org ᐧ

8 years, 10 months

[Aspuru-Guzik group list] Group Meeting, July 2, 11 AM, Div Room

by Ian Kivlichan

Hi all, I will be giving group meeting tomorrow! The title and abstract are included inline after this message. Note the nonstandard time. See you there, Ian ------------------------------------- SPEAKER: Ian Kivlichan TITLE: Exponentially more precise quantum simulation of fermions ABSTRACT: I will introduce two new algorithms for quantum simulation of second-quantized quantum chemistry which scale exponentially better in terms of precision than methods based on the Trotter-Suzuki decomposition. Whereas the best proven time complexity of algorithms based on the Trotter-Suzuki expansion is O(N^8 t / poly(epsilon)), where N is the number of spin-orbitals, t is the simulation time, and epsilon is the error, I will expound 1. an algorithm using a classical database which (up to logarithmic factors) scales as O(N^8 t) and 2. an algorithm which computes molecular integrals on-the-fly which (up to logarithmic factors) scales as only O(N^5 t), both of which use the recent truncated Taylor series technique of Berry et al.

8 years, 10 months

[Aspuru-Guzik group list] [qip] Seminar (today) - Philippe Faist

by Cyril Stark

Dear All, This is a reminder that today we have a seminar given by Philippe Faist (ETH Zurich). Hope to see you there, cyril -- Speaker: Philippe Faist (ETH Zurich) Title: Practical, Reliable Error Bars for Quantum State Tomography Time: 1:30pm on July 1 Place: 6C-442 Abstract: Which statements can be deduced about the quantum state of a system, given statistics of outcomes of measurements? Several known methods which directly estimate the original quantum state are widely used in experiments. However, these procedures often provide at most loosely justified error bars, or are specialized to particular measurement settings. Recently, theoretical results about confidence regions in quantum state space provide a rigourous, albeit arguably impractical, notion of error bars. In this talk, I will discuss how to translate these theoretical results into more practical statements which would be of more interest to an experimenter. We focus on a figure of merit, such as the fidelity of the quantum state to a target state or to the maximum likelihood estimate, and numerically produce from the measurement data a posterior distribution of this figure of merit by exploring the state space with a Metropolis-Hastings random walk. It turns out that this distribution contains all the information necessary to deduce reliable error bars for this figure of merit. In non-extreme cases and for some particular figures of merit, the distribution is well understood with a theoretical model with few fit parameters. I will present a new C++ framework designed to implement this task transparently, along with the analysis of several examples. -- Cyril Stark Center for Theoretical Physics Massachusetts Institute of Technology 77 Massachusetts Ave, 6-304 Cambridge, MA 02139, USA _______________________________________________ qip mailing list qip(a)mit.edu http://mailman.mit.edu/mailman/listinfo/qip

8 years, 10 months

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aspuru-list July 2015