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Description DEADLINE for requesting participation: 24 NOVEMBER 2017
Highly qualified persons not requiring financial support may contact the Directors through b.j.braams@cwi.nl and will be considered for participation as long as space permits.

DIRECTORS:
B.J. Braams, CWI, Amsterdam, Netherlands
H.-K. Chung, Gwangju Institute of Science & Technology, South Korea
G. Csányi, University of Cambridge, U.K.
A.G. Császár, MTA-ELTE Complex Chemical Systems Research Group,       
                                                                      Budapest, Hungary
A.I. Krylov, University of Southern California, Los Angeles, U.S.A.

LOCAL ORGANIZER:   
G. Thompson, ICTP, Trieste, Italy

The Abdus Salam International Centre for Theoretical Physics (ICTP) and the International Atomic Energy Agency (IAEA) will jointly organize this School and Workshop on Fundamental Methods for Atomic, Molecular and Materials Properties in Plasma Environments.
 
The one-week event at ICTP in Trieste, from 16 to 20 April 2018, will provide training and information exchange for computational scientists working on models and data for atomic, molecular and materials processes relevant to fusion energy research, industrial plasmas, laser-produced plasmas, astrophysical plasmas, and warm and hot dense matter. The training is aimed at advanced Ph.D. students, postdocs and other young researchers. The information exchange will span several disciplines: from molecules to materials and from method developments to data treatments. Topics related to energetic events and electronically excited states are emphasized throughout the programme. The schedule features lectures by international experts, invited and contributed research talks, posters and discussion sessions, with ample time available for interaction and discussions.

A scientific contribution (normally a poster, but some may be selected for a talk) is expected from each participant. Applicants are requested to attach a one-page abstract of their contribution in the Research Abstract sub-section under Professional Data when completing the online application form.  A number of poster prizes will be awarded, courtesy of the journal Physical Chemistry Chemical Physics (PCCP).
 
TOPICS:
Advanced electronic structure approaches. Equation-of-motion and other wavefunction-based methods for excited electronic states. Coupled cluster methods applied to solids. State-of-the art methods for alloys and liquid metals. New developments based on reduced density matrices and the density matrix renormalization group.
 
Nuclear quantum dynamics. Quantum treatments of scattering. Path integral molecular dynamics including treatment of multiple electronic surfaces. Determination of reaction rates beyond Arrhenius scaling.
 
Potential energy and property surfaces. Machine-learning and kernel-based methods. Methods for multiple electronic states and their interactions.
 
Uncertainty assessment and uncertainty propagation. Uncertainty correlations and other topics.
 
Applications. Electronic and atomic collisions in plasmas. Plasma-material interaction and radiation damage of materials.

INVITED SPEAKERS:
V. Averbuck, Imperial College London, U.K.
A.D. Baczewski, Sandia National Laboratory, Albuquerque, NM, U.S.A.
K. Burke, UC Irvine, California, U.S.A.
A. De Vita, King’s College London, U.K.
W.M.C. Foulkes, Imperial College London, U.K.
S. Fritzsche, GSI and Friedrich Schiller University, Jena, Germany
C.H. Greene, Purdue University, Lafayette, IN, U.S.A.
M.P. Head-Gordon, UC Berkeley, CA, U.S.A.
K. Heinola, University of Helsinki, Finland and CCFE/JET, U.K.
T. Hickel, MPIE, Düsseldorf, Germany
T.-C. Jagau, Ludwig-Maximilians-Universität, Munich, Germany
J.R. Kermode, Warwick University, U.K.
J. Kohanoff, Queen’s University Belfast, U.K.
N. Moiseyev, Technion, Haifa, Israel
T. Oda, Seoul National University, Seoul, Republic of Korea
R. Santra, Center for Free-Electron Laser Science, Hamburg, Germany
J.E. Subotnik, University of Pennsylvania, Philadelphia, PA, U.S.A.
J. Tennyson, University College London, U.K.
U. Von Toussaint, IPP, Garching, Germany
D.R. Trinkle, University of Illinois, Urbana-Champaign, IL, U.S.A.
G.A. Worth, University College London, U.K.
Z. Zeng, CAS Institute for Solid State Physics, Hefei, China
P. Zhang, Peking University and IAPCM, Beijing, China
Z. Zhao, National University of Defense Technology, Changsha, China
B. Ziaja-Motyka, DESY, Hamburg, Germany

Material

Joint ICTP-IAEA School and Workshop on Fundamental Methods for Atomic, Molecular and Materials Properties in Plasma Environments | (smr 3197)
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  • Monday, 16 April 2018
    • 08:30 - 09:00 REGISTRATION & ADMINISTRATIVE FORMALITIES 
      Leonardo da Vinci Building - reception area
    • 09:00 - 09:20 Welcome Address & Opening
      Convener: B.J. Braams, C. Hill and G. Thompson
      Location: Leonardo da Vinci Building ( Budinich Lecture Hall )
    • 09:20 - 11:00 Session 1a - Atoms and molecules I
      Convener: B. J. Braams
      • 09:20 Quantum dynamics methods for molecular excited states: MCTDH and beyond 35'
        Speaker: Graham WORTH (University College London, U.K.)
        Material: Abstract
      • 09:55 CAP EOM-CC approach for multiple bound and continuum-embedded states: theory and examples 35'
        Speaker: Anna I. KRYLOV (University of Southern California, U.S.A.)
      • 10:30 Coffee break 30' ( LB reception area )
    • 11:00 - 14:00 Session 1b - Electronic structure of materials I
      Convener: U. von Toussaint
      • 11:00 Exact theory of mass transport in crystalline solids and its application to solute transport in zirconlum 35'
        Speaker: Dallas R. TRINKLE (University of Illinois, U.S.A.)
      • 11:35 A fresh computational approach to atomic structures and processes for astro, plasma and material physics 35'
        Speaker: Stephen FRITZSCHE (Helmholtz Institute GSI & Friedrich Schiller University, Germany)
        Material: Abstract
      • 12:10 Velocity auto-correlation functions in the dense regime 20'
        Speaker: Edmund MEYER (Los Alamos National Laboratory, U.S.A.)
        Material: Abstract
      • 12:30 Lunch break 1h30' ( LB Cafeteria )
    • 14:00 - 15:30 Session 1c - Warm dense matter I
      Convener: W. M. C. Foulkes
      • 14:00 Spectroscopic analysis of electronic structures in dense plasmas 35'
        Speaker: Hyun-Kyung CHUNG (Gwangju Institute of Science & Technology, Korea)
        Material: Abstract
      • 14:35 Radiative properties of atoms in plasma 20'
        Speaker: Madhusmita DAS (Bhabha Atomic Reserach Centre, India)
        Material: Abstract
      • 14:55 Coffee break 35' ( LB reception area )
    • 15:30 - 17:30 Session 1d - Poster session
      • 15:30 Poster Session 1h30' ( Poster Gallery behind the Budinich Lecture Hall ) 
        All posters will remain on the boards all week
    • 17:30 - 19:00 Social event
      • 17:30 Get-together Drink 1h30' ( LB Canteen ( outside on the Terrace - weather permitting ) )
  • Tuesday, 17 April 2018
    • 09:00 - 11:00 Session 2a - Nuclear dynamics in materials
      Convener: G. Csanyi
      • 09:00 The understanding of H/He irradiated in W by a multi-scale approach 35'
        Speaker: Zhi ZENG (CAS Institute for Solid State Physics, China)
      • 09:35 Accurate and fast dynamical simulations using machine learning force fields 35'
        Speaker: Alessandro DE VITA (King's College London, U.K.)
      • 10:10 Molecular dynamics simulations of H/He interaction with W 20'
        Speaker: Xiaochun LI (Institute of Plasma Physics, China)
        Material: Abstract
      • 10:30 Coffee break 30' ( LB reception area )
    • 11:00 - 14:00 Session 2b - Atoms and molecules II
      Convener: A. I. Krylov
      • 11:00 Density functionals from rung 3 to rung 5: Recent progress and prospects 35'
        Speaker: Martin P. HEAD-GORDON (University of California, U.S.A.)
      • 11:35 Resonance phenomena in nature and how to calculate them 35'
        Speaker: Nimrod MOISEYEV (Technin, Israel)
      • 12:10 Resonant electron-molecular cation collisions in the edge plasmas of fusion devices: new state-to-state cross sections and rate coefficients 20'
        Speaker: Janos Zsolt MEZEI (Institute of Nuclear Research, Hungary)
        Material: Abstract
      • 12:30 Lunch break 1h30' ( LB Cafeteria )
    • 14:00 - 16:30 Session 2c - Warm dense matter II
      Convener: H.-K. Chung
      • 14:00 Dynamic calculation of atomic processes under intense light 35'
        Speaker: Zengxiu ZHAO (National University of Defense & Technology, China)
      • 14:35 Warm dense matter: what theory is telling experiment, what theory could tell experiment and why method developers should care 35'
        Speaker: Andrew D. BACZEWSKI (Sandia National Laboratory, U.S.A.)
        Material: Abstract
      • 15:10 Structures and transport properties of warm dense hydrogen 20'
        Speaker: Jiayu DAI (National University of Technology, China)
        Material: Abstract
      • 15:30 Coffee Break & Posters 1h0' ( LB reception area )
    • 16:30 - 18:00 ICTP Colloquium 
      ICTP COLLOQUIA - Atoms in Intense Light Fields

Robin SANTRA
Center for Free-Electron Laser Science DESY,
and Department of Physics,
University of Hamburg, Germany

Abstract:
I will present recent developments at the interface between attosecond science and x-ray science.  
In this context, I will discuss theoretical models of nonperturbative light-matter interactions 
and the performance of these models in comparision with experiment.


(Light refreshments will be served after the event)
  • Wednesday, 18 April 2018
    • 09:00 - 11:00 Session 3a - Atoms and molecules III
      Convener: T.-C. Jagau
      • 09:00 Electron-molecules collision for plasma physics applications 35'
        Speaker: Jonathan TENNYSON (University College London, U.K.)
        Material: Abstract
      • 09:35 Molecular imaging and plasma formation 35'
        Speaker: Robin SANTRA (DESY & Universitaet Hamburg, Germany)
        Material: Abstract
      • 10:10 Structure optimization of temporary anions with CAP-EOM-CC methods using analytic gradients 20'
        Speaker: Zsuzsanna BENDA (University of Munich, Germany)
        Material: Abstract
      • 10:30 Group Photo followed by Coffee break 30' ( LB reception area )
    • 11:00 - 14:00 Session 3b - Warm dense Matter III
      Convener: Z. Zhao
      • 11:00 Warm dense matter from first-principles molecular dynamics simulations 35'
        Speaker: Ping ZHANG (Peking University & IAPCM, China)
      • 11:35 Electron-nuclear dynamics in irradiated systems: Ehrenfest and beyond 35'
        Speaker: Jorge KOHANOFF (Queen's University, Belfast, U.K.)
      • 12:10 Strong-field ionization inducing multi-electron-hole coherence probed by attosecond pulses 20'
        Speaker: Jing ZHAO (National University of Defense Technology, China)
        Material: Abstract
      • 12:30 Lunch break 1h30' ( LB Cafeteria )
    • 14:00 - 16:00 Session 3c - Nuclear dynamics in materials II
      Convener: T. Oda
      • 14:00 Estimation of atomistic properties using computer simulations and UQ methods 35'
        Speaker: Udo von TOUSSAINT (Max Planck Institute for Plasma Physics, Germany)
      • 14:35 Multiscale QM/MM simulation of chemo-mechanical processes in materials: from crack propagation in silicon to dislocation motion in tungsten 35'
        Speaker: James R. KERMODE (Warwick University, U.K.)
      • 15:10 Quadratic to higher-order Jahn-Teller coupling effects and subfemtosecond proton dynamics in tetrahedral systems 20'
        Speaker: Tanmoy MONDAL (Birla Institute of Technology & Science, India)
        Material: Abstract
      • 15:30 Coffee break 30' ( LB reception area )
    • 16:00 - 17:30 Side event
      Location: Leonardo Building - Luigi Stasi Seminar Room
      • 16:00 Resonances in Nature 1h30'
        Speaker: N. Moiseyev
  • Thursday, 19 April 2018
    • 09:00 - 11:00 Session 4a - Electronic structure of materials II
      Convener: I. D. R. Trinkle
      • 09:00 Methods for solving nonadiabatic problems and charge flow at molecule-metal interfaces 35'
        Speaker: Joseph E. SUBOTNIK (University of Pennsylvania, U.S.A.)
      • 09:35 Ab Initio thermodynamics of point defects in metals: Hydrogen, vacancies and their interaction 35'
        Speaker: Tilmann HICKEL (Max Planck Institute for Iron Research, Germany)
      • 10:10 Dissociative electron attachment studies of di & tri atomic molecules 20'
        Speaker: Minaxi VINODKUMAR (V.P. & R.P.T.P. Science College, India)
        Material: Abstract
      • 10:30 Coffee break 30' ( LB reception area )
    • 11:00 - 14:00 Session 4b - Atoms and molecules IV
      Convener: J. C. P. Tennyson
      • 11:00 Complex variable coupled-cluster methods for autoionizing and Stark resonances 35'
        Speaker: Thomas-Christian JAGAU (Ludwig-Maximilians-Universitaet, Germany)
        Material: Abstract
      • 11:35 Ab initio many-electron theory of attosecond spectroscopy 35'
        Speaker: Marco RUBERTI (Imperial College London, U.K.)
      • 12:10 Theoretical predictions of bound and continuum states in cyanopolyne anions 20'
        Speaker: Wojciech SKOMOROWSKI (University of Southern California, U.S.A.)
        Material: Abstract
      • 12:30 Lunch break 1h30' ( LB Cafeteria )
    • 14:00 - 14:55 Session 4c - Nuclear Dynamics in materials III
      Convener: A. I. Krylov
      • 14:00 Machine learning approaches provide interatomic potentials with DFT accuracy: tungsten and iron as examples 35'
        Speaker: Gabor CSANYI (University of Cambridge, U.K.)
        Material: Abstract
      • 14:35 Multi-charge-state molecular dynamics and self-diffusion coefficient in the warm dense matter regime 20'
        Speaker: Yong HOU (National University of Defense Technology, China)
        Material: Abstract
    • 14:55 - 15:45 Poster Award
      • 14:55 Poster Award 30'
      • 15:25 Coffee break 20'
    • 15:45 - 17:30 Side Event
      Location: Leonardo Building - Luigi Stasi Seminar Room
      • 15:45 Resonances in Nature 1h45'
        Speaker: N. Moiseyev
  • Friday, 20 April 2018
    • 09:00 - 11:00 Session 5a - Warm dense matter IV
      Convener: H.-K. Chung
      • 09:00 Solids underway to warm dense matter state 35'
        Speaker: Beata ZIAJA-MOTYKA (DESY, Germany)
        Material: Abstract
      • 09:35 Electronic properties of warm dense matter studied using the density matrix quantum Monte Carlo method 35'
        Speaker: Matthew W.M.C. FOULKES (Imperial College London, U.K.)
        Material: Abstract
      • 10:10 Efficient approaches to multidimensional quantum dynamics: Dynamical pruning in phase, position and configuration space 20'
        Speaker: Henrik LARSSON (Christian-Albrechts-Universitaet, Germany)
        Material: Abstract
      • 10:30 Coffee break 30' ( LB reception area )
    • 11:00 - 14:00 Session 5b - Nuclear dynamics and materials IV
      Convener: G. Csanyi
      • 11:00 A systematic method to construct potential models: for tungsten materials in fusion reactors 35'
        Speaker: Takuki ODA (Seoul National University, Republic of Korea)
      • 11:35 Managing large atomic and molecular data sets: HITRAN, ExoMol and CascadesDB 35'
        Speaker: Christian HILL (IAEA, Austria)
        Material: Abstract
      • 12:10 TBA 20'
        Speaker: TBA
      • 12:30 Lunch break 1h30' ( LB Cafeteria )
    • 14:00 - 15:30 Session 5c - Atoms and molecules V
      Convener: B. Braams
      • 14:00 Constructing effective hamiltonians for multiple electronic states and their intersections 35'
        Speaker: Bastiaan J. BRAAMS (Centrum Wiskunde en Informatica, Netherlands)
      • 14:35 Closing discussions 55'
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