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From Quantum Computing to Quantum Chemistry: Theory, Platforms, and Practical Applications
From Sunday 15 September 2019
To Wednesday 18 September 2019
Contact Yael Yogev (cecam@tau.ac.il)

       

Organizers

Workshop's Poster

Workshop Description

Participants

Program

Registration

Transportation

Accomodation

Venue

Weather


Organizers 

Ady Arie (Tel Aviv University, Israel)

Oded Hod (Tel Aviv University, Israel)

Amnon Ta-Shma (Tel Aviv University, Israel)

 

Scientific Advisory Board:

Uri Peskin (Technion – Israel Institute of Technology, Israel)

Zvika Brakerski (Weizmann Institute of Science, Israel)

 

Workshop's Poster

The workshop's poster is available HERE


Workshop Description

The great 20th century physicist, Richard P. Feynman, stated in his famous 1981 lecture titled “Simulating Physics with Computers” that “Nature isn’t classical … and if you want to make a simulation of Nature, you’d better make it quantum mechanical, and by golly it’s a wonderful problem, because it doesn’t look so easy.”1,2 In recent years, this brave prophecy started to become reality and quantum computing holds great promise to revolutionize the computational capabilities of human kind. In contrast to the architecture of contemporary (super)computers that relies on classical mechanics and binary bits, quantum computers harness the laws of quantum mechanics and its unique concepts (such as coherence, superposition, and entanglement) to form bits of an infinite manifold of possible states (often called qubits) and couple them to each other.

This new computational platform calls for completely new algorithmic paradigms. To exemplify this, consider quantum chemistry calculations that are considered to be the first killer application for quantum computers.3-10 On traditional computers one usually approximates the many-body wave function as a linear combination of basis-functions (usually Slater determinants constructed from localized, plane-wave, or real-space grid-based orbitals) using, e.g. the configuration interaction or coupled clusters expansions.12 Alternatively, a the single-determinantal wave function of a reference non-interacting system can be used for this approximation within the realm of density functional theory.13-15 In contrast, given a quantum computer one can obtain exact mapping between the quantum mechanical problem to be solved and the actual state of the quantum circuitry. Hence, the system can be prepared in an initial quantum state and be driven towards the desired solution that can eventually be read directly from the system’s state at a certain accuracy.

However, with the recent great advances in the construction of actual quantum computational platforms16-17 and the emergence of their first practical quantum chemistry applications3-10 come also great challenges of shifting the computational paradigm within the relevant user communities. The main hurdles can be identified as: (i) reluctance to study a completely new computational language and jargon that are out of the comfort zone of traditional users; (ii) the need to invest efforts and resources in understanding the interplay between the physical world to be modeled and the new computational platform; and (iii) the natural distrust in an immature and exploratory technology.

Nevertheless, the expected gain for those who make the step forward is very high. This is well supported by the success of the computational methodologies developed by the 2013 Nobel prize Laureates Michael Levitt, Arieh Warshel, and Martin Karplus, and their great mentor, the late Shneior Lifson, who constructed highly efficient algorithms that were able to utilize the very poor computational resources available at the time to perform multiscale computer modeling of proteins. In a sense, the current status of quantum computing is similar to the state of classical computers when these pioneering achievement, of untouched scientific grounds, have been made.

In light of all of the above, the objective of the tutorial is to help potential quantum computer users in general, and those coming from the quantum chemistry community in particular, overcome the abovementioned potential energy barriers for using this new and fascinating computational platform. The participants will be exposed to the basic theoretical concepts of quantum computing, to the technical and operational aspects of the available platforms, and to the fundamentals of translating and mapping an actual physical problem onto a quantum computing circuit. To this end, experts from three different disciplines, namely, computer science, quantum chemistry, and the computer technology industry, will be gathered to provide tutorial level introductory lectures assuming no preliminary knowledge on the subject.

The suggested tutorial will complement recent CECAM workshops, such as “Synergy Between Quantum Computing and High-Performance Computing” that aimed at identifying major challenges and future directions. It will do so by making the field accessible to non-experts, who have no prior experience and knowledge on the theory and practice of quantum computing. Therefore, the knowhow gained in this workshop is expected to expand the community of quantum computing users from the chemistry and physics disciplines. Furthermore, we aim to seed collaborative efforts between quantum chemists, physicists, and computer scientists to form synergistic workgroups that will develop new ways 

 

References

  1. P. Feynman, “Simulating Physics with Computers”, Int. J. Theor. Phys. 21, 467-488 (1982)
  2. Trabesinger, “Quantum simulation”, Nat. Phys.8, 263 (2012)
  3. P. Lanyon et al., “Towards Quantum Chemistry on a Quantum Computer”, Nat. Chem. 2, 106 (2010).
  4. Du, N. Xu, X. Peng, P. Wang, S. Wu, and D. Lu, “NMR Implementation of a Molecular Hydrogen Quantum Simulation with Adiabatic State Preparation”, Phys. Rev. Lett. 104, 030502 (2010).
  5. Kassal, J. D. Whitfield, A. Perdomo-Ortiz, M.-H. Yung, and A. Aspuru-Guzik, “Simulating Chemistry Using Quantum Computers”, Ann. Rev. Phys. Chem. 62, 185-207 (2011).
  6. G. Tempel and A. Aspuru-Guzik, “Quantum Computing Without Wavefunctions: Time-Dependent Density Functional Theory for Universal Quantum Computation”, Sci. Rep. 2, 391 (2012).
  7. Peruzzo, J. R. McClean, P. Shadbolt, M. Yung, X. Zhou, P. J. Love, A. Aspuru-Guzik, and J. L. O’Brien, “A Variational Eigenvalue Solver on a Photonic Quantum Processor”, Nat. Commun. 5, 4213 (2014).
  8. J. J. O’Malley et al., “Scalable Quantum Simulation of Molecular Energies”, Phys. Rev. X 6, 031007 (2016).
  9. Kandala, A. Mezzacapo, K. Temme, M. Takita, M. Brink, J. R. Chow, and J. M. Gambetta, “Hardware-Efficient Variational Quantum Eigensolver for Small Molecules and Quantum Magnets”, Nature 549, 242 (2017).
  10. Katherine Bourzac, “Chemistry is quantum computing’s killer app”, C&En News 95, Issue 43, 27-31 (2017)
  11. I. Colless, V. V. Ramasesh, D. Dahlen, M. S. Blok, M. E. Kimchi-Schwartz, J. R. McClean, J. Carter, W. A. de Jong, and I. Siddiqi, “Computation of Molecular Spectra on a Quantum Processor with an Error-Resilient Algorithm”, Phys. Rev. X 8, 011021 (2018).
  12. Cremer, “From configuration interaction to coupled cluster theory: The quadratic configuration interaction approach”, WIREs Comput. Mol. Sci. 3, 482–503 (2013).
  13. Hohenberg, P., and W. Kohn, “Inhomogeneous Electron Gas”, Rev. 136, B864–B871 (1964)
  14. Kohn, W., and L. J. Sham, “Self-consistent equations including exchange and correlation effects”, Rev. 140, A1133–A1138 (1965)
  15.  O. Jones “Density functional theory: Its origins, rise to prominence, and future”, Rev. Mod. Phys.87, 897-917 (2015)
  16. https://www.dwavesys.com/home
  17. https://quantumexperience.ng.bluemix.net/qx/experience; https://www.research.ibm.com/ibm-q/

Participants

Confirmed Invited Speakers (in alphabetic order)

Dorit Aharonov (Hebrew University, Israel)

Ryan Babbush (Google, Quantum A.I. Lab, USA)

Avraham Ben-Aroya (Tel Aviv University, Israel)

Yael Ben Haim (IBM, Israel)

Andrew Berkley (D-Wave Systems Inc., Canada)

Panagiotis Barkoutsos (IBM, Switzerland)

Nadav Cohen (Tel Aviv University, Israel)

Matthias Degroote (University of Toronto, Canada)

Oded Hod (Tel Aviv University, Israel)

Yoav Intrator (JP Morgan Chase, Israel)

Jarrod McClean (Google, Quantum A.I. Lab, USA)

Yehuda Naveh (IBM, Israel)

Yaron Oz (Tel Aviv University, Israel)

Or Sattath (Ben-Gurion University, Israel)

Amnon Ta-Shma (Tel Aviv University, Israel)

Ivano Tavernelli (IBM-Zurich Research, Switzerland)

Massimiliano Di Ventra (UCSD, San Diego, USA)

Frank Wilhelm-Mauch (Saarland University, Germany)

 

  

Program

The program is available HERE.

 

Registration

Please register HERE.

Registration fees:

 
  Early bird registration (till September 1st) Late/On-site registration 
Students/Post-Docs/Faculty No registration fees  200 USD
Invited Speakers No registration fees  No registration fees

 

Kindly note that the number of participants is limited, so please register at your earliest convenience.

If you are interested in presenting a poster - please send an abstract by email to cecam@post.tau.ac.il with the title QUANT_CECAM_ABSTRACT

You can also contact us directly at cecam@tau.ac.il with any question.


Transportation

From the airport: Once you exit the terminal at Ben-Gurion airport, you will find a good (and relatively affordable) taxi service that can take you to your hotel. More information regarding this and other transportation routes to and from the airport (and a lot of other relevant information) can be found on the webpage of the Ministry of Tourism.

By car: Nearest exit to us from the Ayalon is Rokach Boulevard.

By bus: Lines 74, 86, 572, 274, 604, and 475 of the Egged bus company stop near the campus. Lines 7, 13, 24, 25, 27, 45, 49, and 112 of the Dan bus company have also nearby stops.

By train: The Tel Aviv University train station is within walking distance of the campus. Bus 112 can be also used to go back and forth between the train station and the campus. For additional information, see the Israel Railways website.


Accommodation

Tel-Aviv University (TAU) has signed agreements with several hotels in the Tel-Aviv area to provide attractive prices for TAU affiliates. As participants of a CECAM activity you are entitled to book these hotels at a reduced price. 

Available Hotels:

  • Shalom Hotel
    Rate per single room per night including breakfast: 950 NIS
    Rate per double room per night including breakfast: 1030 NIS

  • Melody Hotel or Tal Hotel
    Rate per single room per night including breakfast: 880 NIS
    Rate per double room per night including breakfast: 970 NIS

  • Yam Hotel 
    Rate per single room per night including breakfast: 780 NIS
    Rate per double room per night including breakfast: 850 NIS

As a business client, you can enjoy the following:

  • Free WIFI throughout the hotel
  • Complimentary newspaper available (in English, Russian or Hebrew)
  • Happy Hour; complimentary beverages & snacks available every week day from 17:00h – 19:00h.
  • Every guestroom comes equipped with coffee corner & mini-fridge
  • Free personal safe
  • In-room welcome refreshments
  • At the Artplus Hotel : Free dry sauna and gym.

For reservations - please fill and send the attached hotel registration form - Hotel Form- to Ms. Noa Adoram - Noa@atlashotels.co.il

 

Venue

 All lectures will be held at the "Rozenblat" hall located in the Department of Physical Electronics of the Faculty of Engineering, at Tel-Aviv University 

An interactive map of TAU campus can be found at: http://www2.tau.ac.il/map/unimaple1.asp

 

Weather

You can check the exact forecast close to your arrival at: weather forecast.

 

Other relevant events

-Frontiers of Quantum Science:    https://phsites.technion.ac.il/qst2019/

 

 

Located in Lausanne, Switzerland, CECAM is a well established (since 1969) European organization devoted to the promotion of fundamental research on advanced computational methods and to their application to important problems in frontier areas of science and technology. CECAM's fields of interest include computational chemistry, materials science, physics, and biology.