aspuru-list June 2017

aspuru-list@lists.fas.harvard.edu

15 participants
35 discussions

[Aspuru-Guzik Group List] Fwd: Fellowship Opportunity for Harvard University Students

by Alan Aspuru-Guzik

---------- Forwarded message --------- From: Abhi Ramesh <aramesh(a)wharton.upenn.edu> Date: Thu, Jun 15, 2017 at 7:05 AM Subject: Fellowship Opportunity for Harvard University Students To: Aspuru-Guzik <alan(a)aspuru.com> Dear Professor Aspuru-Guzik, I wanted to forward some information about the Horizons Fellowship. You may have received some information in the past from us. Past Horizonites have come from schools like Harvard, Princeton, UPenn/Wharton, Columbia, and more. We've had engineers, business students, liberal arts majors and designers take our program - they've gone on to receive product management, engineering, and venture capital offers from firms such as Google, Zappos.com, Yelp, Optimizely, Redfin, Insight Venture Partners, and Slack. Others are winning global hackathons and building their own startup ideas. Over the coming year we'll be expanding our programs and giving even more students the superpower of coding and technology. Once again, I would be thrilled and honored if you could forward out this opportunity to interested students in your department. Our programs are open to students of any year and any major - we encourage candidates with diverse backgrounds and interests to apply! Thank you, Abhi Ramesh *Abhi Ramesh* *The Wharton School, University of Pennsylvania* *Co-Founder, Horizons School of Technology* *** *The Horizons Fellowship* *The Horizons School of Technology <http://horizons.cmail20.com/t/i-l-uuudjkt-asyuldly-r/>* supports 55 outstanding university students in their pursuit to become leaders in technology. Our tuition-free programs provide immersive software engineering and web/mobile development courses geared towards high-achieving college students. Students need not have a computer science background! Our curriculum, developed by ex-Salesforce and Optimizely engineers alongside PhD candidates in computer science, is designed to teach students how to build web, mobile, and desktop applications. Horizons students have gone on to receive offers from firms such as * Google, Slack, Yelp, Amazon, BCG, Visa, J.P. Morgan, and more * Our Horizons Speaker Series brings in successful founders, investors, and technologists into the classroom. Students will hear from some of the industry's foremost experts. We have had some amazing speakers like the founders of *Zenefits, Coinbase, Digital Ocean, Andela, X.ai, Shapeways,* and more. Past Horizonites have come from a variety of schools and backgrounds. Students have hailed from Harvard, Princeton, Yale, UPenn/Wharton, Columbia, Northwestern, Brown, Michigan and more. We've welcomed National Math Olympiad winners, USA Computing Olympiad participants, renowned college entrepreneurs, students with perfect SAT/ACT scores, talented designers, photographers, and more as part of our previous cohort. *Application Process/Criteria* - Currently enrolled in (or recently graduated) an undergrad or graduate university program - Submission of resume and standardized test scores on *www.joinhorizons.com <http://horizons.cmail20.com/t/i-l-uuudjkt-asyuldly-y/>* - Series of fit and logic interviews - Applications are accepted on a rolling basis. Don't want to hear about future opportunities for your students? <http://horizons.cmail20.com/t/i-u-uuudjkt-asyuldly-j/> -- Alán Aspuru-Guzik | Professor of Chemistry and Chemical Biology Harvard University | 12 Oxford Street, Room M138 | Cambridge, MA 02138 (617)-384-8188 | http://aspuru.chem.harvard.edu | http://about.me/aspuru

6 years, 10 months

[Aspuru-Guzik Group List] Group meeting, Thu June 15, 3:30 PM, Div Room

by Ian Kivlichan

Hi all, Tomorrow Tere will talk at group meeting. See below for her title and abstract. All the best, Ian ----------------- Title: Automatic Differentiation in Quantum Chemistry: Fully variational Hartree-Fock Abstract: Automatic differentiation (AD) is a tool that allows us to calculate derivatives of implemented functions with respect to all of their parameters up to machine precision, without having to add in any other explicit functions. Since it is easy to use and accurate, AD has great potential in quantum chemistry where accurate derivatives are required to compute molecular properties and optimizations. In this talk, I will describe an overview of the basic principles of AD, and how this tool is used in the software package DiffiQT (pending spelling/name). This implementation is capable of autodifferentiate and minimize the HF energy with respect to all its parameters, atomic coordinates and Gaussian widths, positions, and contraction coefficients.

6 years, 10 months

[Aspuru-Guzik Group List] Prof. Rubio visit (July 10th and 11th)

by Gelbwaser, David

Hi everyone, On July 10th and 11th Prof. Angel Rubio, Director of the Max Planck for Structure and Dynamics of Matter will visit us (his webpage is http://nano-bio.ehu.es/angel_rubio )<http://nano-bio.ehu.es/angel_rubio%20)>. He will give a special seminar on July 10th at 3:00 pm on the division room (see the abstract below). Please let me know if you would like to meet with Prof. Rubio during his visit and/or if you want to join the lunch with him on July 11th. QED-Chemistry and Materials: A new theoretical framework for the first principles modelling of Light-Matter interactions, from weak to strong coupling Angel Rubio Max Planck Institute for the Structure and Dynamics of Matter, Hamburg, Germany Email: angel.rubio(a)mpsd.mpg.de<mailto:angel.rubio@mpsd.mpg.de> Computer simulations that predict the light-induced change in the physical and chemical properties of complex systems, molecules, nanostructures and solids usually ignore the quantum nature of light. Recent experiments at the interface between materials science and quantum optics have uncovered situations where both the molecular system and the photon field have to be treated in detail. In this talk, we show how theoretical approaches have to be adapted to treat such coupled matter–photon problems and which effects can be anticipated. We demonstrate how the effects of treating quantum-photons can be properly included in such calculations. Our newly developed quantum electrodynamics density-functional formalism (QED-TDDFT) provides this theoretical framework. The basic idea is to treat the full QED system of particles and photons as a quantum fluid. Here the particles are represented by a charge current, and the photons by a classical electromagnetic field that acts on the current in a very complex manner. We will provide an overview of how well-established concepts in the fields of quantum chemistry and material sciences have to be adapted when the quantum nature of light becomes important in correlated matter-photon problems. We analyse model systems in optical cavities, where the matter-photon interaction is considered from the weak- to the strong coupling limit and for individual photon modes as well as for the multi-mode case. We identify fundamental changes in Born-Oppenheimer surfaces, spectroscopic quantities, conical intersections and efficiency for quantum control. We apply the new quantum-electrodynamical density-functional theory to single-photon emission and show how a straightforward approximation accurately describes the correlated electron-photon dynamics. We will also address how periodic driving of many-body systems offers a platform to design Floquet states of matter with tunable electronic properties on ultrafast time scales. Based on the previous QED-TDDFT theoretical framework, we will introduce Floquet time-dependent density functional theory (Floquet-TDDFT) as a general and robust first principles method for predictive Floquet engineering of topological states of matter. Using this scheme we show how femtosecond laser pulses with circularly polarised light can be used to switch between Weyl semimetal, Dirac semimetal, and topological insulator states in a prototypical 3D Dirac material, Na3Bi. Our findings are general and apply to any 3D Dirac semimetal. Furthermore, we show that the concepts of Floquet analysis can be applied to monitor electron photon and electron-phonon dressing in 2D materials . This coupling leads to phonon- or photon-dressed quasi-particles (polarons or polaritons) imprinting specific signatures in the spectrum of the electronic structure that can be detected by time dependent ARPES as sidebands to the equilibrium band structure. Most strikingly, we find that the non-equilibrium electronic structure created by coherent dynamical dressing is the same for photon and phonon perturbations. We demonstrate that if time-reversal symmetry is broken by the coherent lattice perturbations a topological phase transition can be induced. The extension to spin-resolved ARPES can be used to predict asymmetric dichroic response linked to the valley selective optical excitations in monolayer transition metal dichalcogenides (TMDs). This work establishes that the recently demonstrated concept of light-induced non-equilibrium Floquet phases can also be applied when using coherent phonon modes for the dynamical control of material properties. The present results are generic for bosonic time-dependent perturbations, therefore we envision similar phenomena to be observed for example for plasmon, magnon or exciton driven materials. The new QED-TDDFT framework introduced here paves the road to describe matter-photon interactions from first-principles and deal with emergent properties of matte, opening the possibility to predict and control the change of material properties, selectively trigger physicochemical processes, alter chemical reactions, and create new state of matter due to the interaction with light from first principles. References: H. Hübener, U. de Giovannini, A. Rubio, Phonon driven Floquet matter,, (2017); H. Hübener, M. A. Sentef, U. de Giovannini, A.F. Kemper, A. Rubio, Creating stable Floquet-Weyl semimetals by laser-driving of 3D Dirac materials, Nature Communications 7, 13940 (2017) N. Tancogne-Dejean, O. D. Mucke, F. X. Kartner , A. Rubio, Impact of the electronic band structure in high-harmonic generation spectra of solids, Physical Review Letters 118, 087403 (2017) U. De Giovannini, H. Hübener, A. Rubio, Monitoring electron-photion dressing in WSe2, NanoLetters {\bf 16} 7993–7998 (2016) Atoms and Molecules in Cavities: From Weak to Strong Coupling in QED Chemistry, J. Flick, M. Ruggenthaler, H. Appel, A. Rubio, Proceedings of The National Academy of Sciences of The United States of America 114, 3026–3034 (2017) Kohn-Sham Approach to Quantum Electrodynamical Density Functional Theory: Exact Time-Dependent Effective Potentials in Real Space J. Flick, M. Ruggenthaler, H. Appel, A. Rubio Proceedings of The National Academy of Sciences of The United States of America 112 15285-15290 (2015)

6 years, 10 months

[Aspuru-Guzik Group List] Fwd: [Huce-faculty] Grad Consortium on Energy & Environment applications due 6/26. Now accepting Master's as well as Ph.D. students

by Alan Aspuru-Guzik

New students consider this and talk to e.g. Adrian and others that took this minor to learn more about it. Alán Aspuru-Guzik | Professor of Chemistry and Chemical Biology Harvard University | 12 Oxford Street, Room M138 | Cambridge, MA 02138 (617)-384-8188 | http://aspuru.chem.harvard.edu | http://about.me/aspuru ---------- Forwarded message ---------- From: Aziz, Michael J. <maziz(a)harvard.edu> Date: Fri, Jun 9, 2017 at 5:46 PM Subject: [Huce-faculty] Grad Consortium on Energy & Environment applications due 6/26. Now accepting Master's as well as Ph.D. students To: "huce-faculty(a)lists.fas.harvard.edu" <huce-faculty(a)lists.fas.harvard.edu > Cc: "Simms, Eric" <esimms(a)fas.harvard.edu> Dear Colleagues, I wish to call your attention to the opportunity afforded to your graduate students by the Graduate Consortium on Energy and Environment, which is sponsored by the Harvard University Center for the Environment. The program is open to master's and doctoral students enrolled in any of Harvard's graduate schools and, so far, has enrolled over 160 students from 26 departments in 8 schools. It provides a valuable broadening experience. It requires about the equivalent of a semester of full-time study, spread out over 1-2 years, and offers fellowship support (to qualified doctoral students) to offset the time expenditure. These and other benefits are detailed below, along with the program requirements. The application deadline is Monday, June 26, 2017. A flyer is attached, and I encourage you to share it with students and colleagues in your department. *Broadening Perspectives* Through their participation in the Consortium, students have an unparalleled opportunity to actively engage with, and learn from, faculty and other students across a variety of disciplines with an interest in Energy and Environment. Engagement in courses and seminars fosters discussion and provides students with the broad perspectives needed to address the challenges associated with the science, technology and policy of energy and environmental issues. *Eligibility* To apply, students must already be enrolled in one of Harvard's graduate programs, and doctoral students must have completed their first year of study by the time they enter the program (Fall 2017). Space in the program is limited, and priority will be given to doctoral students, if necessary. Among the required materials is a letter from the advisor indicating that the advisor supports the student's application. *Requirements for Completion* - Two energy/environmental courses, consisting of one policy course and one science course: *Policy Courses* The Climate-Energy Challenge (IGA-411) - (H. Lee, J. Holdren) *Prerequisites: TBD* Energy Policy Analysis (API-164) - (J. Aldy) *Prerequisites: Multivariate calculus* Electricity Market Design (API-166) - (W. Hogan) *Prerequisites: API-102, IGA-410 or equivalent; permission of instructor* The Geopolitics of Energy (IGA-412) - (M. O'Sullivan) *Prerequisites: None; permission of instructor* *Science Courses* The Consequences of Energy Systems (E-PSCI 239) - (D. Schrag) *Prerequisites: College-level chemistry and physics; permission of instructor* Survey of Energy Technology / Energy Technology (ES 229 / ES 231) - (M. Aziz) *Prerequisites: A semester of **college-level Newtonian mechanics**, a** semester of single-variable calculus**, and c**hemistry at the level of a good secondary school course**; permission of instructor* Some courses have limited enrollment, and most courses have academic prerequisites - students should consider the prerequisites for each course when planning their program eligibility and course of study for the program. Students can propose alternatives to the courses listed above, but are expected to take graduate-level policy and science courses that they would not normally take for their degree. In addition to coursework, students are required to attend a weekly reading and discussion seminar that meets once a week from 12:00-1:30pm during term time, through which they meet a variety of scholars in energy and environment from around the University and discuss materials that they will have read in advance. *Fellowships* Doctoral students accepted into the Consortium are eligible to apply for generous fellowship support provided by the Harvard University Center for the Environment. These funds are intended to offset the time students spend participating in the Consortium, and are awarded during the semesters in which students are actively enrolled in one or more of the required courses. *Conference Travel Funds* In keeping with the spirit of the Consortium, HUCE encourages participating students to interact with other scholars and students beyond the opportunities traditionally available in their primary field of research. Doctoral students are eligible to receive up to $1,000 for expenses related to attending conferences, workshops, or other appropriate professional activities during their time in the program. Best regards, Mike Aziz Faculty Coordinator, HUCE Graduate Consortium on Energy and Environment ___________________________________________________________________________ *Michael J. Aziz* Gene and Tracy Sykes Professor of Materials and Energy Technologies Harvard John A. Paulson School of Engineering and Applied Sciences Pierce Hall 204a Tel: +1 (617) 495-9884 <(617)%20495-9884> 29 Oxford Street email: maziz(a)harvard.edu Cambridge MA 02138 USA http://aziz.seas.harvard.edu ___________________________________________________________________________ _______________________________________________ Huce-faculty mailing list Huce-faculty(a)lists.fas.harvard.edu To unsubscribe from this list or get other information: https://lists.fas.harvard.edu/mailman/listinfo/huce-faculty

6 years, 10 months

[Aspuru-Guzik Group List] Oreos

by Felixander Negron

Oreos available in the war room! [image: Inline image 1] *Felixander Negron* *Laboratory Administrator * *Aspuru-Guzik Group* *Harvard University **Department of Chemistry and Chemical Biology* *12 Oxford St. M 136* *Cambridge, MA 02138* *P:** (617) 496-9964** F: **617-496-9411*

6 years, 10 months

[Aspuru-Guzik Group List] dynastic futon for sale

by Joey Goodknight

Hello Everyone, I bought a futon from Sule, an old postdoc from many years back and it would be fun to keep it in the group, so I'm offering it to y'all first. Many friends have crashed on it and even return. In fact, I even had a return-guest-friend chose it over a employer-provided room at the Ritz! (not actually a joke). It's also really comfortable as a couch. *I'm offering it for $60 and I live in-between Porter and Harvard for pick-up. It's 79 inches wide and roughly 44 inches deep. The mattress fits full size sheets.* It may not have given me a son like the Man-Hong-->Jennifer couch gave Man-Hong (ask Jennifer about that some day), but it's been a solid friend these years Let me know if you're interested! -Joey [image: 2017-06-09 14.43.23.jpg]

6 years, 10 months

[Aspuru-Guzik Group List] THEOCHEM MEETUP, NEXT THURSDAY, June 8th 6:15pm at John Harvard's

by Romero Fontalvo, Jhonathan

Hi everyone, Next Thursday, June 8th, we will be meeting in John Harvard's at 6:15pm to discuss and decide on the THEOCHEM speakers for next year. If you are interested in attending the meeting, please add it to your calendar. This is the list of suggested speakers so far: - Vijay Pande (Stanford Univ., Research areas: MD, ML) - Ignacio Franco (Univ. of Rochester, Research areas: Quantum Dynamics, lasers + single molecule junctions) - John Stanton, University of Florida [Electronic Structure Theory (wavefunction), Vibronic Spectroscopy, Kinetics] - Anne Mccoy (University of Washington) [Vibrational Spectroscopy] - Ryan Steele, University of Utah [Nuclear Quantum Effects, Local/Linear Scaling Methods] - Atilla Szabo, NIH [Electronic Structure Theory, Kinetics] - Millard Alexander, University of Maryland [Molecular Collisions, Vibronic Spectroscopy, Photofragmentation, Weakly Bound Complexes, Open-Shell Problems] - Mark Gordon, Iowa State [Electronic Structure Fragmentation Methods] - Aleksandra Vojvodic (UPenn Chemical and Biological Engineering) [Modeling water splitting catalysts with a wide range of fields including DFT and MD to find high performing materials] - Gustavo Scuceria (Rice University) [Electronic structure methods for strongly correlated systems] If you have more suggestions, please, upload then through this link: Link for speaker suggestions <https://goo.gl/SB39tm> Cheers, Jhonathan. -- Jonathan Romero Fontalvo *Ph.D. Student in Chemical Physics* *Harvard University* Website: https://sites.google.com/site/jonathanromeroswebsite/

6 years, 10 months

[Aspuru-Guzik Group List] Reminder - Boston Area Excitonics: June 8th 6pm

by Christoph Kreisbeck

Dear Boston Area Excitonics Community, We are approaching our next Seminar on *Thursday, June 8th*. For this seminar we will have Deniz Bozyigit (ONE Lab, MIT) as our speaker. The title and abstract can be found below. This time we will be at *Harvard, 12 Oxford St. in the Cabot Division Room (M-102)*. Food will be served *at 6 pm* with the talks starting shortly there after. If you plan to attend, please sign-up here so we can have an accurate headcount for food: https://www.surveymonkey.com/r/RBZY6RY Please join us for the Boston Area Excitonics seminar, Doran and Christoph *Deniz Bozyigit* *Understanding charge and energy flow in nanocrystal-semiconductors* The advances in controlling matter on the nanoscale in the last decades have enabled us to use the quantum mechanical effects for new applications and materials. One of the materials that have attracted significant interest are chemically synthesized semiconductor nanocrystals (NCs), which utilize the quantum size effect to tune their optical and electronic properties. Although first NC-based products have become commercially available and promising performances have been reported for NC-LEDs [1] and NC-solar cells [2], the understanding of the fundamental optoelectronic processes remains a challenge that limits the rational improvement of these materials. Here, I will discuss the different physical processes that govern the flow of charge and energy in NC-materials and devices. Quantum confinement and the form of the exciton wavefunction play a particular role. In NC-LEDs, a change in quantum confinement can be used to trade off two effects that limit LED efficiency: Auger-recombination and the Stark-effect of the electric field [3]. In NC-solar cells, changing the quantum confinement and distance between NCs not only modifies the band gap, but also strongly changes the charge carrier mobility [4]. Further, I’ll discuss the role of phonons and their coupling to electrons in the loss of energy in NC-semiconductors. Using a combination of inelastic neutron scattering, ab-initio molecular dynamics and thermal admittance spectroscopy, I’ll show that the soft internal surfaces of the nanostructured solids provide strong coupling of electrons to phonons, which promotes the non-radiative recombination of charge carriers [5] and discuss how these surfaces may be improved. [1] Mashford, B. S. et al., Nat. Photonics *7*, 407 (2013). [2] Chuang, C.-H. M. et al. Nat. Mater. *13*, 796 (2014). [3] Bozyigit, D., et al., Adv. Funct. Mater. *23*, 3024 (2013) [4] Bozyigit, D., et al. Nat. Commun. 6:6180 doi: 10.1038/ncomms7180 (2015) [5] Bozyigit, D., et al. Nature *531*, 618 (2016)

6 years, 10 months

[Aspuru-Guzik Group List] [qip] no group meeting tomorrow

by Aram Harrow

Dear quanta, Because of MIT graduation we will not meet tomorrow. Our next meeting will be a week from tomorrow , June 16, and Saeed will speak. -aram _______________________________________________ qip mailing list qip(a)mit.edu http://mailman.mit.edu/mailman/listinfo/qip

6 years, 10 months

[Aspuru-Guzik Group List] Group meeting, Thu June 08, 3:30 PM, Div Room

by Ian Kivlichan

Hi all, Tomorrow at group meeting Pierre-Luc will talk about his recent work on variational quantum algorithms. See below for his title and abstract. All the best, Ian ----------------- Generalized variational eigenvalue solver Quantum simulations are bound to be one of the main applications of near-term quantum computers. Quantum chemistry, condensed matter physics and the study of lattice gauge theories are expected to strongly benefit from these technological developments. Several simulation methods are known to prepare a state on a quantum computer and measure the desired observables. The most resource economic procedure is the variational eigenvalue solver, which imports ideas from coupled cluster theory to variationally prepare the ground state of many-body Fermionic hamiltonians on a quantum simulator. A significant caveat of the method is that the initial state of the procedure is a single reference product state with no entanglement extracted from a classical Hartree-Fock calculation. In this work, we propose to improve the method by initializing the algorithm with a more general Fermionic gaussian state, an idea borrowed from the field of nuclear physics. This extends the range of applicability of the variational eigenvalue solver to systems with strong pairing correlations and topological properties such as superconductors, atomic nuclei and topological materials.

6 years, 10 months

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aspuru-list June 2017