The 5th EMN Meeting on Computation and Theory

Nov 26-30, Mauritius

5th Computation and Theory           Workshops & Speakers           Important Dates & Registration         Accommodation


Note: Please click Here to find the conference tentative program.


Density Functional Theory and its Applications
Materials Prediction
Molecular Dynamics and its Applications
Molecular Electronics
Moller–Plesset Perturbation Theory and Coupled-Cluster Theory
NMR Calculation
Nodal-line Semimetal
Novel Electron Correlation Methods for Complex Systems
Oxide Electronics
Quantum Monte Carlo
Quantum Structure
Recent Advances in Theoretical Spectroscopy
General Workshop

Invited Speakers:

Density Functional Theory and its Applications
  • Ramon Carbó-Dorca, Universitat de Girona, Spain
  • Yia-Chung Chang, Research Center for Applied Sciences, Academia Sinica, Taiwan
  • Mohan Chen, Peking University, China
  • Qi-Feng Chen, National Key Laboratory of Shock Wave and Detonation Physics, Institute of Fluid Physics, China

    Calculation of the equation of state and transport properties of warm dense matter: Combining of a self-consistent fluid variational theory model with linear response theory

  • Jerzy Cioslowski, University of Szczecin, Poland

    Constraints upon Functionals in the Density-Matrix Functional Theory

  • Tanmoy Das, Indian Institute of Science, India

    Solitons, anti-ferroelectricity and topology in a single crystal bulk material

  • Olle Eriksson, Uppsala University, Sweden
  • Xiaoli Fan, Northwestern Polytechnical University, China
  • Jörg Fink, IFW Dresden, Germany

    Many-body effects in ferromagnets and unconventional superconductors determined by ARPES

  • Vikram Gavini, University of Michigan, USA
  • Robert Gyepes, Charles University, Czech Republic
  • Masahiko Hada, Tokyo Metropolitan University, Japan
  • Sarah Christine Hernandez, Los Alamos National Laboratory, USA
  • Simo Huotari, University of Helsinki, Finland
  • Atsushi Ishikawa, National Institute of Materials Science: NIMS, Japan
  • Pablo Jaque Olmedo, Universidad de Chile, Chile
  • Martin Kabelac, University of South Bohemia Ceske Budejovice, Czech Republic
  • Ilya G. Kaplan, National Autonomous University of Mexico, Mexico

    Modern state of the Pauli Exclusion Principle and its theoretical substantiation

  • Daniel J M King, Imperial College London, UK
  • Shyam Kishor, Department of Chemistry, J. V. College, India
  • Yanlu Li, State Key Lab of Crystal Materials, Shandong University, China
  • Wenjian Liu, Peking University, China
  • Zbigniew Łodziana, Institute of Nuclear Physics PAN – IFJ PAN, Poland
  • Laurent Maron, LPCNO – INSA Toulouse, France
  • Luca Messina, KTH Royal Institute of Technology, Sweden
  • Vladimir Nazarov, Research Center for Applied Sciences, Academia Sinica, Taiwan

    Many-body quantum dynamics by the TDDFT-based theory of the reduced density matrix

  • Golam Mohammed Bhuiyan, University of Dhaka, India
  • Masataka Nagaoka, Nagoya University, Japan

    Red Moon Methodology: A Computational Molecular Technology for Complex Chemical Reaction Systems – Its Theoretical Treatment and Applications

  • Hyowon Park, University of Illinois at Chicago, USA
  • Aldo Humberto Romero, West Virginia University, USA
  • Amlan Kusum Roy, Indian Institute of Science Education and Research (IISER)-Kolkata Mohanpur Campus, India
  • Febdian Rusydi, Universitas Airlangga, Indonesia
  • Alexander B. Shick, Institute of Physics ASCR, Czech Republic
  • Ambrish Singh, Southwest Petroleum University, China

    DFT and its use in corrosion

  • Shuta Tahara, University of the Ryukyus, Japan

    Persistent Homology Analysis for Disorder in the Structure of Rare-Gas Crystals

  • Joshua Telser, Roosevelt University, USA
  • Werner Urland, Private Institute of Theoretical Chemical Physics, Switzerland

    Design of Eu2+ based Phosphors using Quantum Chemical Calculations

  • Michel A. Van Hove, Hong Kong Baptist University, Hong Kong
  • Sergei Vyboishchikov, IQCC, Universitat de Girona, Spain

    Simple one- and two-parameter models for calculating atomic charges in molecules

  • Wenyi Wang, Tsinghua University, China

    Studies on the behaviors and release model of radionuclides in HTR-PMs materials: from framework to preliminary results

  • Koichi Yamashita, Kyoto University, Japan

    Electronic Structures of Doped BaTaO2N: A DFT Study

  • Rong-Xin Yuan, Head of Key Lab of Advanced Functional Materials, Changshu Institute of Technology, China
  • Robert Zalesny, Wrocław University of Science and Technology, Poland
  • Victor Zavodinsky, Institute for Materials Science, RAS, Russia

    Full-electron orbital-free modeling approach on the basis of the Density Functional Theory

  • Mona Zebarjadi, University of Virginia, USA
Materials Prediction
  • Salim Belouettar, Luxembourg Institute of Science and Technology (LIST), Luxembourg
Molecular Dynamics and its Applications
  • Patrick A. Burr, University of New South Wales, Australia

    Classical and quantum molecular dynamics simulations of anharmonic systems

  • Qian Chen, Tohoku University, Japan

    Reactive Molecular Dynamics Simulations on Mechano-chemical Deterioration of Steels

  • Aziz Ghoufi, Institut de Physique de Rennes, Université de Rennes 1, France
  • Momoji Kubo, Tohoku University, Japan

    Superlarge-Scale Molecular Dynamics Simulations on Fracture and Degradation Process of Materials

  • Douxing Pan, Hefei Institute of Physical Science, CAS, China
  • José Pedro Rino, Federal University of São Carlos, Brazil

    Molecular Dynamics Study of Barium Sulfide: An assessment of the Classical Nucleation Theory

  • Jie Yang, RMIT University, Australia
  • Chang-Guo Zhan, University of Kentucky, USA
  • Jing Zhang, Tohoku University, Japan

    Effects of Water and Oxygen Environments on Wear Phenomena of Diamond-like Carbon Clarified by Reactive Molecular Dynamics Method

  • Fang Zheng, University of Kentucky, USA
Quantum Structure
  • Elena Orlenko, Peter the Great St. Polytechnic University, Russia
  • Valery Ryazanov, lab of superconductivity, Institute of Solid State Physics, RAS, Russia
Quantum Monte Carlo
  • Ivan Stich, Institute of Physics, SAS, Slovakia

    Many-Body Quantum Monte Carlo Study of 2D Materials: Band Gap, Cohesion, and Strain Effects in Single-Layer Phosphorene

  • Sergey Alexandrov, Institute for Problems in Mechanics, RAS, Russia

    Singular solutions in plasticity and the evolution of material microstructure near frictional interfaces

  • Urban Bren, University of Maribor, Slovenia

    Inverse Molecular Docking as a Powerful New Approach in Discerning Molecular Mechanisms of Action of Natural Compounds

  • Alexandra Cernencu, University Politehnica of Bucharest, Romania


  • Ute Kaiser, Ulm University, Germany
  • Rika Kobayashi, Australian National University, Australia

    Machine Learning in Chemistry and Materials Science

  • Guorong Li, Shanghai Institute of Ceramics, CAS, China
  • Ya-Jun Liu, Beijing Normal University, China

    Computational Bioluminescence: Challenges Ahead

  • Run Long, Beijing Normal University, China

    Photoexcited Charge Dynamics in Peovskites Solar Cells

  • Yu-Qing Lou, Tsinghua University, China
  • Haosu Luo, Shanghai Institute of Ceramics, CAS, China
  • Werner Rosenkranz, University of Kiel, Germany
  • Szymon Śmiga, Nicolaus Copernicus University, Poland
  • Abdelmalek Taoutioui, Pierre and Marie Curie University – CNRS, France

    Ion-atom collisions involving excited states

  • Tseung-Yuen Tseng, National Chiao Tung University,Taiwan
  • Jaroslav Vacek, Institute of Organic Chemistry and Biochemistry ASCR, v.v.i., Czech Republic

    Transport in Helicene Molecular Junctions

  • António Varandas, Universidade de Coimbra, Portugal

    From a Cost-effective Dual-strategy in Electronic Structure & Dynamics to the Riddles of Carbon Clusters

  • George Mihail Vlasceanu, University Politehnica of Bucharest, Romania

    Biopolymer blend graphene oxide reinforced novel composite scaffold for bone tissue engineering

  • Jiaxi Xu, Beijing University of Chemical Technology, China

    Theoretical calculational studies on heteroatom 1,3-shifts in organic rearrangement reactions


  • Mariana Ionita, University Politehnica of Bucharest, Romania

    Computational studies of separation membrane based on carbonaceous nanomaterials for small gas molecules

  • Abhilash Patra, School of physical Sciences, National Institute of Science Education and Research, India

    Performance of Tao-Mo semilocal functional with rVV10 dispersion-correction: Influence of different correlation

  • Bikash Patra, School of physical Sciences, National Institute of Science Education and Research, India

    An Accurate, Efficient, and Very Simple meta-GGA Functional for Quantum Chemistry and Solid-State Physics