Path Integral Quantum Mechanics: From the Basics to the Latest Developments
CECAM-HQ-EPFL, Lausanne, Switzerland
The topic of this school is the path integral (PI) approach to quantum mechanics and its application to atomistic simulations in fields ranging from physics and chemistry to biology and materials science. PI simulations extend molecular dynamics methods to include quantum effects, such as zero-point energy and tunneling, which are particularly important for correctly describing the behavior of light atoms, such as hydrogen. Path integral methods arise as the best simulation techniques to treat nuclear quantum effects in high dimensional, realistic systems due to the favorable compromise between simulation cost and accuracy of the results. Since the previous school in 2016, progresses on acceleration techniques, higher order integrators, non-adiabatic ring polymer dynamics, ring-polymer instantons, and improvements to path integral approximations to real time observables to name only a few, have been proposed. In this school, we will start from introductory lectures for non-experienced participants, and go up to more advanced and recent techniques. We will have hands-on sessions, mainly based on the i-PI code, where participants will also be able to ask the lecturers and experienced users and developers of PI methods about how to apply them in their own research.
The detailed topics that will be covered are the following:
- Overview of Path Integrals: Past, Present and Future
- Introduction to Imaginary-Time Path Integrals
- Practical Path Integral Simulations
- Accelerated Path Integral Techniques
- Advanced methods in Path Integral Molecular Dynamics
- Ab initio Path Integral Molecular Dynamics
- Path Integrals for Indistinguishable Particles
- Superfluid Solvation with Path Integrals
- Real Time Path Integrals
- Path Integral Approximations to Real Time Observables (Centroid and Ring Polymer Molecular Dynamics)
- Matsubara Dynamics
- Ring Polymer Molecular Dynamics Rate Theory
- Ring Polymer Instanton Approaches
- Non-Adiabatic Ring Polymer Molecular Dynamics
The school wil also feature a poster session where all participants are encouraged to present their work as well as contributed talks.
- Stuart Althorpe, University of Cambridge
- Nandini Ananth, Cornell University
- Sara Bonella, EPFL
- David Ceperley, University of Illinois Urbana-Champaign
- Michele Ceriotti, EPFL
- Timothy Hele, Cambridge University
- Xinzheng Li, Peking University
- Tom Markland, Stanford University
- Ondrej Marsalek, Charles University
- Jeremy Richardson, ETH Zürich
- Mariana Rossi, Fritz Haber Institute
- Michele Parrinello, ETH Zürich
Prospective participants should apply from the CECAM website, following these instructions. A small number of grants to contribute towards local expenses will also be available.
Application for funding
Due to generous funding from CECAM, Psi-k, and Marvel, we will be able to partially contribute towards the local expenses for some participants. Attendees who wish to apply for partial funding should submit a file titled SURNAME.PDF containing a CV and a letter of support from their supervisor, using the "Files" tab that will become available after registration. In addition, for a limited number of attendees we will be able to provide funding for both accommodation and travel expenses. This will be provided only in exceptional financial circumstances and hence attendees requesting this should provide a statement on why full funding is required in addition to the other documents. Review of applications for funding will begin on March 2nd and will continue until all funding has been allocated.
Contributed talks and posters
In addition to the pedagogical lectures by experts in path integral methods, all the attendees at the school are highly encouraged to present their current research (whether on path integral methods or other topics) at the poster session. We will also be accepting applications to present contributed talks at one of the seven available 30 mins slots during the meeting. To apply to give a contributed talk, please include in an abstract of your talk together with the documents listed above. Participants selected to give these talks will automatically qualify for funding (local expenses). Review of applications for contributed talks will begin on March 2nd and will continue until all speaking slots have been assigned.
The realization of this conference is only possible due to the generous support from CECAM, the Psi-k Network and the NCCR MARVEL (The National Centers of Competence in Research (NCCR) are a research instrument of the Swiss National Science Foundation).
Monday 25th June 2018 - Day 1.
Michele Parrinello - Path integral : past, present and future.
Tom Markland - Introduction to Imaginary Time Path Integrals.
Ondrej Marsalek - Practical PIMD simulations.
Tuesday 26th June 2018 - Day 2.
Michele Ceriotti - Accelerated path integral techniques. .
Michele Ceriotti - Advanced PIMD. .
Venkat Kapil - Advanced path integral methods _ beyond the benchmark. .
David Ceperley - Path integrals for indistinguishable particles. .
Fabien Brieuc - Tackling reactive molecules at ultralow temperatures using modern path integral simulation techiques. .
Mariana Rossi - Ab initio PIMD. .
Wednesday 27th June 2018 - Day 3.
Xinzheng Li - Applications of PIMD. .
Richard Remsing - Effective mass path integral simulations : application to excitons in disordered system and charge carrier trapping in 2D materials. .
Sara Bonella - Real time path inegrals. .
Mariana Rossi - Real time correlations from CMD and (T) RPMD. .
Kenneth Jung - Inclusion of nuclear quantum effects in second order response spectroscopy. .
Thursday June 28th 2018 - Day 4.
Stuart Althorpe - Matsubara dynamics. .
George Trenins - Mean-field Matsubara dynamics : bending the curve on the curvature problem. .
Jeremy Richardson - RPMD Rate theory.
Joseph Lawrence - The non-adiabatic to adiabatic transition in reaction rates. .
Jeremy Richardson - Ring polymer instanton approches. .
Nandini Ananth - Non-adiabatic semiclassical methods Part I. .
Nandini Ananth - Non-adiabatic semiclassical methods Part II. .
Mariana Rossi (Max Planck Institute for the Structure and Dynamics of Matter) - Organiser & speaker
Michele Ceriotti (Swiss Federal Institutes of Technology Lausanne (EPFL)) - Organiser & speaker
Jeremy Richardson (ETH Zurich) - Organiser & speaker
Thomas Markland (Stanford University) - Organiser & speaker