ICTP 2018

Fundamental Methods for Atomic, Molecular and Materials Properties in Plasma Environments

This joint IAEA-ICTP School and Workshop, which was held 16 – 20 April 2018, provided 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.

This training activity is aimed at advanced graduate 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 excited electronic 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.

Further details about this event are available on the ICTP website.

Directors

  • Bastiaan BRAAMS (CWI, Amsterdam, Netherlands)
  • Hyun-Kyung CHUNG (GIST, Republic of Korea)
  • Gábor CSÁNYI (Department of Engineering, University of Cambridge, UK)
  • Attila CSÁSZÁR (ELTE, Budapest, Hungary)
  • Christian HILL (IAEA)
  • Anna KRYLOV (University of Southern California, USA)

Local Organizer

  • George Thompson (ICTP)

Purpose

Atomic and molecular processes, plasma-material interaction and material properties are extremely important in plasma applications including fusion energy research, astrophysical science, laser- produced plasmas and other plasma environments and their investigation requires sophisticated methods for electronic structure computations and nuclear dynamics. Electronic structure theory is at the core of all investigations and one common thread throughout the applications for plasma environments is the need to consider excited electronic states. Essentially every atomic or molecular collision process that is of interest has the possibility of charge transfer, and it means that at least two electronic states are relevant, while for the case of electron-atom and electron-molecule collisions there is no a priori bound to the number of relevant electronic states. For high energy particle-material interactions, including radiation damage processes, the treatment of electronic excitation is a particular challenge that is the subject of active fundamental work. A second common thread that will be emphasized in this school and workshop is the need to provide uncertainty estimates for computed data. In many cases development of the basic tools for uncertainty assessment for computed data is a topic of active research.

A broad community is involved in the development of atomic, molecular and materials data for plasma applications, ranging from those that do fundamental methods development to those that perform the best possible applied computations. Both on the side of methods development and on the side of applications there is significant overlap between the molecular and the materials side, especially as fundamental electronic structure methods for atoms and molecules are increasingly being applied for materials as well. The school and workshop will assemble a cross section of this broad community. The programme will feature lectures on fundamental methods, a few survey talks on applications, and contributed talks and posters ranging from methods development to significant applications.

Topics

  • Advanced electronic structure methods: 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 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.

Institute Colloquium

Invited speaker Professor Robin Santra of the Centre for Free-Electron Laser Science - DESY and Department of Physics, University of Hamburg, Germany, will also present an ICTP Institute Colloqium on Tuesday 17 April 2018 on the topic Atoms in Intense Light Fields.

Side Event: Resonances in Nature

Invited speaker Professor Nimrod Moiseyev of Technion in Israel will organize a mini-course on Resonances in Nature based on his book Non-Hermitean Quantum Mechanics (CUP, 2011). The event will take place on Wednesday and Thursday afternoons after the main programme of talks. The mini-course is concerned with resonance phenomena as they appear in different fields of atomic, molecular and optical sciences. In exercises participants will run interactive codes that explain the resonance tunneling phenomenon.

Group photo for the 2018 Joint ICTP-IAEA Workshop on Fundamental Methods for Atomic, Molecular and Materials Properties in Plasma Environments
Participants and lecturers at the 2018 Joint ICTP-IAEA Workshop on Fundamental Methods for Atomic, Molecular and Materials Properties in Plasma Environments, 16 – 20 April 2018, Trieste, Italy (Click for a larger picture).

Agenda

Monday, 16 April 2018

08:30 – 09:00Registration and Administrative Formalities
09:00 – 09:20Bastiaan BRAAMS, Christian HILL and George THOMSON: Welcome Address and Opening
Session 1: Atoms and Molecules I

Chair: Bastiaan BRAAMS

09:20 – 09:55Graham A. WORTH (University College London, United Kingdom)
Quantum dynamics methods for molecular excited states: MCTDH and beyond
[abstract (pdf: 58.9 KB)] [presentation (pdf: 4.7 MB)]
09:55 – 10:30Anna I. KRYLOV (University of Southern California, United States of America)
CAP EOM-CC approach for multiple bound and continuum-embedded states: theory and examples
[presentation (pdf: 24.9 MB)]
10:30 – 11:00Coffee Break
Session 2: Electronic Structure of Materials I

Chair: Udo VON TOUSSAINT

11:00 – 11:35Dallas R. TRINKLE (Material Science and Engineering, University of Illinois at Urbana-Champaign, United States of America)
Exact theory of mass transport in crystalline solids and its application to solute transport in zirconium
[abstract (pdf: 30.5 KB)]
11:35 – 12:10Stephan FRITZSCHE (Helmholtz Institute Jena, Germany)
A fresh computational approach to atomic structures and processes for astro, plasma and material physics
[abstract (pdf: 59.5 KB)] [presentation (pdf: 1.9 MB)]
12:10 – 12:30Edmund MEYER (Los Alamos National Laboratory, United States of America)
Velocity auto-correlation functions in the dense regime
[abstract (pdf: 94.3 KB)]
12:30 – 14:00Lunch
Session 3: Warm Dense Matter I

Chair: W. M. C. FOULKES

14:00 – 14:35Hyun-Kyung CHUNG (Gwangju Institute of Science and Technology, South Korea)
Spectroscopic analysis of electronic structures in dense plasmas
[abstract (pdf: 36.4 KB)] [presentation (pdf: 7.2 MB)]
14:35 – 14:55Madhusmita DAS (Bhabha Atomic Research Centre, India)
Radiative properties of atoms in plasma
[abstract (pdf: 18.4 KB)] [presentation (pdf: 967.1 KB)]
14:55 – 15:30Coffee Break
Session 4: Poster Session and Welcome Reception

The Poster Gallery is behind the Budinich Lecture Hall. Posters will remain on the boards there all week.

15:30 – 17:30Poster Session
17:30 – 19:00Welcome Reception: Drinks on the terrace outside the Leonardo Building Canteen (weather permitting)

Tuesday, 17 April 2018

Session 5: Nuclear Dynamics in Materials I

Chair: Gábor CSÁNYI

09:00 – 09:35Zhi ZENG (Institute of Solid State Physics, Chinese Academy of Sciences (ISSP-CAS), Hefei, China)
The understanding of H/He irradiated in W by a multi-scale approach
[abstract (pdf: 38.5 KB)] [presentation (pdf: 5.6 MB)]
09:35 – 10:10Alessandro DE VITA (Kings College London, United Kingdom)
Accurate and fast dynamical simulations using machine learning force fields
10:10 – 10:30Xiaochun LI (Institute of Plasma Physics, Chinese Academy of Sciences (ASIPP), China)
Molecular dynamics simulations of H/He interaction with W
[abstract (pdf: 249.0 KB)]
10:30 – 11:00Coffee Break
Session 6: Atoms and Molecules II

Chair: Anna I. KRYLOV

11:00 – 11:35Martin HEAD-GORDON (University of California, Berkeley, United States of America)
Density functionals from rung 3 to rung 5: Recent progress and prospects
11:35 – 12:10Nimrod MOISEYEV (Technion – Israel Institute of Technology, Israel)
Resonance phenomena in nature and how to calculate them
[abstract (pdf: 44.0 KB)]
12:10 – 12:30János Zsolt MEZEI (Institute for Nuclear Research, Hungarian Academy of Sciences (ATOMKI), Hungary)
Resonant electron-molecular cation collisions in the edge plasmas of fusion devices: new state-to-state cross sections and rate coefficients
[abstract (pdf: 143.1 KB)] [presentation (pdf: 12.7 MB)]
12:30 – 14:00Lunch
Session 7: Warm Dense Matter II

Chair: Hyun-Kyung CHUNG

14:00 – 14:35Zengxiu ZHAO (Atomic and Molecular Physics Group, National University of Defense Technology, China)
Dynamic calculation of atomic processes under intense light
[abstract (pdf: 18.2 KB)]
14:35 – 15:10Andrew D. BACZEWSKI (Sandia National Laboratories, United States of America)
Warm dense matter: what theory is telling experiment, what theory could tell experiment, and why method developers should care
[abstract (pdf: 51.5 KB)]
15:10 – 15:30Jiayu DAI (Atomic and Molecular Physics Group, National University of Defense Technology, China)
Structures and transport properties of warm dense hydrogen
[abstract (pdf: 16.7 KB)]
15:30 – 16:30Coffee Break and Posters
Session 8: ICTP Colloquium

Light refreshments will be served after the event.

16:30 – 18:00Robin SANTRA
Atoms in Intense Light Fields

Wednesday, 18 April 2018

Session 9: Atoms and Molecules III

Chair: Thomas-Christian JAGAU

09:00 – 09:35Jonathan TENNYSON (University College London, United Kingdom)
Electron-molecule collision for plasma physics applications
[abstract (pdf: 83.7 KB)]
09:35 – 10:10Robin SANTRA
Molecular imaging and plasma formation
[abstract (pdf: 55.5 KB)]
10:10 – 10:30Zsuzsanna BENDA (Ludwig Maximilian University of Munich, Germany)
Structure optimization of temporary anions with CAP-EOM-CC methods using analytic gradients
[abstract (pdf: 46.0 KB)]
10:30 – 11:00Coffee Break
Session 10: Warm Dense Matter III

Chair: Zengxiu ZHAO

11:00 – 11:35Ping ZHANG (Institute of Applied Physics and Computational Mathematics (IAPCM), China)
Warm dense matter from first-principles molecular dynamics simulations
[abstract (pdf: 21.5 KB)]
11:35 – 12:10Jorge KOHANOFF (Queen's University Belfast, United Kingdom)
Electron-nuclear dynamics in irradiated systems: Ehrenfest and beyond
[abstract (pdf: 86.3 KB)]
12:10 – 12:30Jing ZHAO (Atomic and Molecular Physics Group, National University of Defense Technology, China)
Strong-field ionization inducing multi-electron-hole coherence probed by attosecond pulses
[abstract (pdf: 18.2 KB)]
12:30 – 14:00Lunch
Session 11: Nuclear Dynamics in Materials II

Chair: Takuji ODA

14:00 – 14:35Udo VON TOUSSAINT (Max Planck Institute for Plasma Physics, Garching, Germany)
Estimation of atomistic properties using computer simulations and UQ methods
14:35 – 15:10James R. KERMODE (Warwick University, United Kingdom)
Multiscale QM/MM simulation of chemo-mechanical processes in materials: from crack propagation in silicon to dislocation motion in tungsten
15:10 – 15:30Tanmoy MONDAL (Birla Institute of Technology and Science, Pilani, India)
Quadratic to higher-order Jahn-Teller coupling effects and subfemtosecond proton dynamics in tetrahedral systems
[abstract (pdf: 78.2 KB)]
15:30 – 16:00Coffee Break
Session 12: Side Event: Resonances in Nature

A mini-course concerned with resonance phenomena as they appear in different fields of atomic, molecular and optical sciences

16:00 – 17:30Nimrod MOISEYEV (Technion – Israel Institute of Technology, Israel)
Resonance phenomena in nature and how to calculate them
[abstract (pdf: 44.0 KB)]

Thursday, 19 April 2018

Session 13: Electronic Structure of Materials II

Chair: Dallas R. TRINKLE

09:00 – 09:35Joseph SUBOTNIK (University of Pennsylvania, United States of America)
Methods for solving nonadiabatic problems and charge flow at molecule-metal interfaces
09:35 – 10:10Tilmann HICKEL (Max Planck Institute for Iron Research, Germany)
Ab initio thermodynamics of point defects in metals: Hydrogen, vacancies and their interaction
10:10 – 10:30Minaxi VINODKUMAR (V. P. and Rajratna P. T. Patel Science College, India)
Dissociative electron attachment studies of di- and tri-atomic molecules
[abstract (pdf: 490.6 KB)]
10:30 – 11:00Coffee Break
Session 14: Atoms and Molecules IV
11:00 – 11:35Thomas-Christian JAGAU (Ludwig Maximilian University of Munich, Germany)
Complex variable coupled-cluster methods for autoionizing and Stark resonances
[abstract (pdf: 42.7 KB)]
11:35 – 12:10Marco RUBERTI (Imperial College London, United Kingdom)
Ab initio many-electron theory of attosecond spectroscopy
12:10 – 12:30Wojciech SKOMOROWSKI (University of Southern California, United States of America)
Theoretical predictions of bound and continuum states in cyanopolyyne anions
[abstract (pdf: 108.0 KB)]
12:30 – 14:00Lunch
Session 15: Nuclear Dynamics in Materials III

Chair: Anna I. KRYLOV

14:00 – 14:35Gábor CSÁNYI (Department of Engineering, University of Cambridge, United Kingdom)
Machine learning approaches provide interatomic potentials with DFT accuracy: tungsten and iron as examples
[abstract (pdf: 36.6 KB)]
14:35 – 14:55Yong HOU (Atomic and Molecular Physics Group, National University of Defense Technology, China)
Multi-charge-state molecular dynamics and self-diffusion coefficient in the warm dense matter regime
[abstract (pdf: 43.3 KB)]
14:55 – 15:45Poster Award (courtesy of the journal Physical Chemistry Chemical Physics) and Coffee Break
Session 16: Side Event: Resonances in Nature

A mini-course concerned with resonance phenomena as they appear in different fields of atomic, molecular and optical sciences

15:45 – 17:30Nimrod MOISEYEV (Technion – Israel Institute of Technology, Israel)
Resonance phenomena in nature and how to calculate them
[abstract (pdf: 44.0 KB)]

Friday, 20 April 2018

Session 17: Warm Dense Matter IV

Chair: Hyun-Kyung CHUNG

09:00 – 09:35Beata ZIAJA-MOTYKA (Centre for Free-Electron Laser Science - Deutsches Elektronen-Synchrotron (CFEL-DESY), Germany)
Solids underway to warm dense matter state
[abstract (pdf: 31.8 KB)] [presentation (pdf: 7.9 MB)]
09:35 – 10:10W. M. C. FOULKES (Imperial College London, United Kingdom)
Electronic properties of warm dense matter studied using the density matrix quantum Monte Carlo method
[abstract (pdf: 88.2 KB)]
10:10 – 10:30Henrik R. LARSSON (University of Kiel, Germany)
Efficient approaches to multidimensional quantum dynamics: Dynamical pruning in phase, position and configuration space
[abstract (pdf: 294.9 KB)] [presentation (pdf: 3.3 MB)]
10:30 – 11:00Coffee Break
Session 18: Nuclear Dynamics in Materials IV

Chair: Gábor CSÁNYI

11:00 – 11:35Takuji ODA (College of Nuclear Engineering, Seoul National University, South Korea)
A systematic method to construct potential models: for tungsten materials in fusion reactors
[abstract (pdf: 60.9 KB)]
11:35 – 12:10Christian HILL (IAEA)
Managing large atomic and molecular data sets: HITRAN, ExoMol and CascadesDB
[abstract (pdf: 320.5 KB)] [presentation (pdf: 1.2 MB)]
12:10 – 14:00Lunch
Session 19: Atoms and Molecules V

Chair: Bastiaan BRAAMS

14:00 – 14:35Bastiaan BRAAMS (Centrum Wiskunde and Informatica, Netherlands)
Constructing effective hamiltonians for multiple electronic states and their intersections
[abstract (pdf: 47.2 KB)] [presentation (pdf: 305.1 KB)]
14:35 – 15:30Closing Discussions

Participants

64 participants from 17 countries.

Christian HILL IAEA
Robin SANTRA
Bastiaan BRAAMS Centrum Wiskunde and Informatica, Netherlands
Minaxi VINODKUMAR V. P. and Rajratna P. T. Patel Science College, India
Chetan G. LIMBACHIYA Maharaja Sayajirao University of Baroda, India
Jing ZHAO Atomic and Molecular Physics Group, National University of Defense Technology, China
Zhi ZENG Institute of Solid State Physics, Chinese Academy of Sciences (ISSP-CAS), Hefei, China
Hyun-Kyung CHUNG Gwangju Institute of Science and Technology, South Korea
Jiayu DAI Atomic and Molecular Physics Group, National University of Defense Technology, China
Tilmann HICKEL Max Planck Institute for Iron Research, Germany
Jonathan TENNYSON University College London, United Kingdom
Gábor CSÁNYI Department of Engineering, University of Cambridge, United Kingdom
Ping ZHANG Institute of Applied Physics and Computational Mathematics (IAPCM), China
Daniel DARBY-LEWIS University College London, United Kingdom
Udo VON TOUSSAINT Max Planck Institute for Plasma Physics, Garching, Germany
Graham A. WORTH University College London, United Kingdom
Anna I. KRYLOV University of Southern California, United States of America
Zengxiu ZHAO Atomic and Molecular Physics Group, National University of Defense Technology, China
Andrew D. BACZEWSKI Sandia National Laboratories, United States of America
Stephan FRITZSCHE Helmholtz Institute Jena, Germany
Edmund MEYER Los Alamos National Laboratory, United States of America
Jorge KOHANOFF Queen's University Belfast, United Kingdom
W. M. C. FOULKES Imperial College London, United Kingdom
Alessandro DE VITA Kings College London, United Kingdom
Madhusmita DAS Bhabha Atomic Research Centre, India
Martin HEAD-GORDON University of California, Berkeley, United States of America
Xiaochun LI Institute of Plasma Physics, Chinese Academy of Sciences (ASIPP), China
Thomas-Christian JAGAU Ludwig Maximilian University of Munich, Germany
Zsuzsanna BENDA Ludwig Maximilian University of Munich, Germany
János Zsolt MEZEI Institute for Nuclear Research, Hungarian Academy of Sciences (ATOMKI), Hungary
James R. KERMODE Warwick University, United Kingdom
Nimrod MOISEYEV Technion – Israel Institute of Technology, Israel
Takuji ODA College of Nuclear Engineering, Seoul National University, South Korea
Marco RUBERTI Imperial College London, United Kingdom
Yong HOU Atomic and Molecular Physics Group, National University of Defense Technology, China
Henrik R. LARSSON University of Kiel, Germany
Wojciech SKOMOROWSKI University of Southern California, United States of America
Joseph SUBOTNIK University of Pennsylvania, United States of America
Dallas R. TRINKLE Material Science and Engineering, University of Illinois at Urbana-Champaign, United States of America
Soumaya BEZZAOUIA University of Tunis El Manar, Tunisia
Moazzam BILAL Helmholtz Institute Jena, Germany
Islem BOUHALI University of Tunis El Manar, Tunisia
Jérôme DEPRINCE University of Mons, Belgium
Szabolcs GÓGER University of Pannonia, Hungary
Felix IACOB West University of Timișoara, Romania
Sunil KUMAR Banaras Hindu University, India
Alejandra MENDEZ University of Buenos Aires, Argentina
Milan MILOVANOVIĆ University of Belgrade, Serbia
Marko MITIĆ University of Belgrade, Serbia
Sifiso Musa NKAMBULE University of Eswatini, Eswatini
Matic PEČOVNIK Jožef Stefan Institute, Slovenia
Yongang LI Institute of Solid State Physics, Chinese Academy of Sciences (ISSP-CAS), Hefei, China
Beata ZIAJA-MOTYKA Centre for Free-Electron Laser Science - Deutsches Elektronen-Synchrotron (CFEL-DESY), Germany
Nicolina POP West University of Timișoara, Romania
Kushal RAMAKRISHNA Helmholtz-Zentrum Dresden-Rossendorf, Germany
Francisco RAMÍREZ University of Buenos Aires, Argentina
Prashant SHARMA Inter-University Accelerator Centre, India
Suvam SINGH Indian Institute of Technology (Indian School of Mines) (IIT(ISM)), India
Nidhi SINHA Indian Institute of Technology (Indian School of Mines) (IIT(ISM)), India
Chuango ZHANG Institute of Solid State Physics, Chinese Academy of Sciences (ISSP-CAS), Hefei, China
Pedro AMARO Faculty of Science and Technology, Nova University of Lisbon, Portugal
Kalyan Kumar CHAKRABARTI Scottish Church College, India
Foram Milind JOSHI Sardar Patel University, India
Tanmoy MONDAL Birla Institute of Technology and Science, Pilani, India

Presentations

Andrew D. BACZEWSKI (Sandia National Laboratories, United States of America)
Warm dense matter: what theory is telling experiment, what theory could tell experiment, and why method developers should care
[abstract (pdf: 51.5 KB)]

Zsuzsanna BENDA (Ludwig Maximilian University of Munich, Germany)
Structure optimization of temporary anions with CAP-EOM-CC methods using analytic gradients
[abstract (pdf: 46.0 KB)]

Bastiaan BRAAMS (Centrum Wiskunde and Informatica, Netherlands)
Constructing effective hamiltonians for multiple electronic states and their intersections
[abstract (pdf: 47.2 KB)] [presentation (pdf: 305.1 KB)]

Hyun-Kyung CHUNG (National Fusion Research Institute, South Korea)
Spectroscopic analysis of electronic structures in dense plasmas
[abstract (pdf: 36.4 KB)] [presentation (pdf: 7.2 MB)]

Gábor CSÁNYI (Department of Engineering, University of Cambridge, United Kingdom)
Machine learning approaches provide interatomic potentials with DFT accuracy: tungsten and iron as examples
[abstract (pdf: 36.6 KB)]

Jiayu DAI (Atomic and Molecular Physics Group, National University of Defense Technology, China)
Structures and transport properties of warm dense hydrogen
[abstract (pdf: 16.7 KB)]

Madhusmita DAS (Bhabha Atomic Research Centre, India)
Radiative properties of atoms in plasma
[abstract (pdf: 18.4 KB)] [presentation (pdf: 967.1 KB)]

Alessandro DE VITA (Kings College London, United Kingdom)
Accurate and fast dynamical simulations using machine learning force fields

W. M. C. FOULKES (Imperial College London, United Kingdom)
Electronic properties of warm dense matter studied using the density matrix quantum Monte Carlo method
[abstract (pdf: 88.2 KB)]

Stephan FRITZSCHE (Helmholtz Institute Jena, Germany)
A fresh computational approach to atomic structures and processes for astro, plasma and material physics
[abstract (pdf: 59.5 KB)] [presentation (pdf: 1.9 MB)]

Martin HEAD-GORDON (University of California, Berkeley, United States of America)
Density functionals from rung 3 to rung 5: Recent progress and prospects

Tilmann HICKEL (Max Planck Institute for Iron Research, Germany)
Ab initio thermodynamics of point defects in metals: Hydrogen, vacancies and their interaction

Christian HILL (IAEA)
Managing large atomic and molecular data sets: HITRAN, ExoMol and CascadesDB
[abstract (pdf: 320.5 KB)] [presentation (pdf: 1.2 MB)]

Yong HOU (Atomic and Molecular Physics Group, National University of Defense Technology, China)
Multi-charge-state molecular dynamics and self-diffusion coefficient in the warm dense matter regime
[abstract (pdf: 43.3 KB)]

Thomas-Christian JAGAU (Ludwig Maximilian University of Munich, Germany)
Complex variable coupled-cluster methods for autoionizing and Stark resonances
[abstract (pdf: 42.7 KB)]

James R. KERMODE (Warwick University, United Kingdom)
Multiscale QM/MM simulation of chemo-mechanical processes in materials: from crack propagation in silicon to dislocation motion in tungsten

Jorge KOHANOFF (Queen's University Belfast, United Kingdom)
Electron-nuclear dynamics in irradiated systems: Ehrenfest and beyond
[abstract (pdf: 86.3 KB)]

Anna I. KRYLOV (University of Southern California, United States of America)
CAP EOM-CC approach for multiple bound and continuum-embedded states: theory and examples
[presentation (pdf: 24.9 MB)]

Henrik R. LARSSON (Caltech, United States of America)
Efficient approaches to multidimensional quantum dynamics: Dynamical pruning in phase, position and configuration space
[abstract (pdf: 294.9 KB)] [presentation (pdf: 3.3 MB)]

Xiaochun LI (Institute of Plasma Physics, Chinese Academy of Sciences (ASIPP), China)
Molecular dynamics simulations of H/He interaction with W
[abstract (pdf: 249.0 KB)]

Edmund MEYER (Los Alamos National Laboratory, United States of America)
Velocity auto-correlation functions in the dense regime
[abstract (pdf: 94.3 KB)]

János Zsolt MEZEI (Institute for Nuclear Research, Hungarian Academy of Sciences (ATOMKI), Hungary)
Resonant electron-molecular cation collisions in the edge plasmas of fusion devices: new state-to-state cross sections and rate coefficients
[abstract (pdf: 143.1 KB)] [presentation (pdf: 12.7 MB)]

Nimrod MOISEYEV (Technion – Israel Institute of Technology, Israel)
Resonance phenomena in nature and how to calculate them
[abstract (pdf: 44.0 KB)]

Nimrod MOISEYEV (Technion – Israel Institute of Technology, Israel)
Resonance phenomena in nature and how to calculate them
[abstract (pdf: 44.0 KB)]

Tanmoy MONDAL (Birla Institute of Technology and Science, Pilani, India)
Quadratic to higher-order Jahn-Teller coupling effects and subfemtosecond proton dynamics in tetrahedral systems
[abstract (pdf: 78.2 KB)]

Takuji ODA (College of Nuclear Engineering, Seoul National University, South Korea)
A systematic method to construct potential models: for tungsten materials in fusion reactors
[abstract (pdf: 60.9 KB)]

Marco RUBERTI (Imperial College London, United Kingdom)
Ab initio many-electron theory of attosecond spectroscopy

Robin SANTRA
Atoms in Intense Light Fields

Robin SANTRA
Molecular imaging and plasma formation
[abstract (pdf: 55.5 KB)]

Wojciech SKOMOROWSKI (University of Southern California, United States of America)
Theoretical predictions of bound and continuum states in cyanopolyyne anions
[abstract (pdf: 108.0 KB)]

Joseph SUBOTNIK (University of Pennsylvania, United States of America)
Methods for solving nonadiabatic problems and charge flow at molecule-metal interfaces

Jonathan TENNYSON (University College London, United Kingdom)
Electron-molecule collision for plasma physics applications
[abstract (pdf: 83.7 KB)]

Dallas R. TRINKLE (Material Science and Engineering, University of Illinois at Urbana-Champaign, United States of America)
Exact theory of mass transport in crystalline solids and its application to solute transport in zirconium
[abstract (pdf: 30.5 KB)]

Minaxi VINODKUMAR (V. P. and Rajratna P. T. Patel Science College, India)
Dissociative electron attachment studies of di- and tri-atomic molecules
[abstract (pdf: 490.6 KB)]

Udo VON TOUSSAINT (Max Planck Institute for Plasma Physics, Garching, Germany)
Estimation of atomistic properties using computer simulations and UQ methods

Graham A. WORTH (University College London, United Kingdom)
Quantum dynamics methods for molecular excited states: MCTDH and beyond
[abstract (pdf: 58.9 KB)] [presentation (pdf: 4.7 MB)]

Zhi ZENG (Institute of Solid State Physics, Chinese Academy of Sciences (ISSP-CAS), Hefei, China)
The understanding of H/He irradiated in W by a multi-scale approach
[abstract (pdf: 38.5 KB)] [presentation (pdf: 5.6 MB)]

Ping ZHANG (Institute of Applied Physics and Computational Mathematics (IAPCM), China)
Warm dense matter from first-principles molecular dynamics simulations
[abstract (pdf: 21.5 KB)]

Zengxiu ZHAO (Atomic and Molecular Physics Group, National University of Defense Technology, China)
Dynamic calculation of atomic processes under intense light
[abstract (pdf: 18.2 KB)]

Jing ZHAO (Atomic and Molecular Physics Group, National University of Defense Technology, China)
Strong-field ionization inducing multi-electron-hole coherence probed by attosecond pulses
[abstract (pdf: 18.2 KB)]

Beata ZIAJA-MOTYKA (Centre for Free-Electron Laser Science - Deutsches Elektronen-Synchrotron (CFEL-DESY), Germany)
Solids underway to warm dense matter state
[abstract (pdf: 31.8 KB)] [presentation (pdf: 7.9 MB)]

Posters

Pedro AMARO (Faculty of Science and Technology, Nova University of Lisbon, Portugal)
Dielectronic recombination of MNN in highly charged Tungsten with open f-shells
[abstract (pdf: 78.5 KB)]

Soumaya BEZZAOUIA (University of Tunis El Manar, Tunisia)
Theoretical study of Rydberg states of HeH+ ion using the Halfium model
[abstract (pdf: 106.4 KB)]

Moazzam BILAL (Helmholtz Institute Jena, Germany)
Accurate theoretical lifetimes data in the prospects of high precision future experiments
[abstract (pdf: 104.3 KB)]

Islem BOUHALI (University of Tunis El Manar, Tunisia)
Theoretical study of Rydberg states of HeH+ ion using the Halfium model
[abstract (pdf: 256.5 KB)]

Kalyan Kumar CHAKRABARTI (Scottish Church College, India)
Electron induced processes in molecules and molecular ions relevant in industrial, fusion and astrophysical plasmas
[abstract (pdf: 126.5 KB)]

Daniel DARBY-LEWIS (The Open University, United Kingdom)
Synthetic spectra of BeH, BeD and BeT using vibronically resolved R-Martrix data for modelling of emission from the JET plasma
[abstract (pdf: 111.7 KB)]

Jérôme DEPRINCE (University of Mons, Belgium)
Plasma environment effects on K-lines of astrophysical interest
[abstract (pdf: 119.4 KB)]

Szabolcs GÓGER (University of Pannonia, Hungary)
Theoretical studies on the dynamics of the HO + HBr → H2O + Br reaction
[abstract (pdf: 89.5 KB)]

Felix IACOB (West University of Timișoara, Romania)
An analytical fit of adiabatic potential energy surface
[abstract (pdf: 133.6 KB)]

Foram Milind JOSHI (Sardar Patel University, India)
Theoretical electron scattering studies with atomic molybdenum and MoS2
[abstract (pdf: 80.4 KB)]

Sunil KUMAR (Weizmann Institute, Israel)
An experimental set-up to study non-radiative collisional processes relevant to fusion edge plasmas using low energy ion and electron impact
[abstract (pdf: 102.5 KB)]

Yongang LI (Institute of Solid State Physics, Chinese Academy of Sciences (ISSP-CAS), Hefei, China)
Monte Carlo simulation of ion implantation, sputtering and primary damage in complex nuclear materials
[abstract (pdf: 85.2 KB)]

Chetan G. LIMBACHIYA (Maharaja Sayajirao University of Baroda, India)
Electron driven processes for plasma feed gases
[abstract (pdf: 95.4 KB)]

Alejandra MENDEZ (University of Buenos Aires, Argentina)
Inelastic collision calculations of heavy targets
[abstract (pdf: 121.7 KB)]

Milan MILOVANOVIĆ (University of Belgrade, Serbia)
Spin–orbit coupling and intersystem crossing (between 4∆ and 6∆ states) in iron monocyanide (FeCN)
[abstract (pdf: 83.9 KB)]

Marko MITIĆ (University of Belgrade, Serbia)
Theoretical spectroscopy of the diacetylene cation in the ground X 2Πg and low-lying excited electronic states
[abstract (pdf: 102.6 KB)]

Sifiso Musa NKAMBULE (University of Eswatini, Eswatini)
Dissociative recombination of H2O+
[abstract (pdf: 19.1 KB)]

Matic PEČOVNIK (Jožef Stefan Institute, Slovenia)
The effect of grain size on the transport of deuterium in tungsten
[abstract (pdf: 100.2 KB)]

Nicolina POP (West University of Timișoara, Romania)
Reactive collisions of electrons wiith molecular cations: Effects and appliation to H2+, BeD+
[abstract (pdf: 134.0 KB)]

Kushal RAMAKRISHNA (Helmholtz-Zentrum Dresden-Rossendorf, Germany)
Dielectric response function for warm dense matter states
[abstract (pdf: 86.6 KB)]

Francisco RAMÍREZ (University of Buenos Aires, Argentina)
Real time electron dynamics using TDDFT
[abstract (pdf: 51.2 KB)]

Prashant SHARMA (Inter-University Accelerator Centre, India)
Investigation of ion-atom collision dynamics using X-ray spectroscopy technique and its implications in physical processes
[abstract (pdf: 581.8 KB)]

Suvam SINGH (Indian Institute of Technology (Indian School of Mines) (IIT(ISM)), India)
Electron and positron induced scattering from propene
[abstract (pdf: 166.0 KB)]

Nidhi SINHA (Indian Institute of Technology (Indian School of Mines) (IIT(ISM)), India)
Positron impact cross section of atoms relevant to pair plasma study
[abstract (pdf: 54.3 KB)]

Chuango ZHANG (Institute of Solid State Physics, Chinese Academy of Sciences (ISSP-CAS), Hefei, China)
Long-term evolution of cascades in bcc tungsten: effects of size distribution of interstitial clusters
[abstract (pdf: 21.5 KB)]