› Car and Parrinello meet Green and Kubo: simulating heat transport from ab initio equilibrium molecular dynamics. - Stefano Baroni, SISSA, Trieste
14:00-14:40 (40min)
› Phonon-phonon interactions in semiconductors and in bismuth, and their effect on the electronic and thermal transport. - Nathalie Vast, Laboratoire des Solides Irradiés
14:40-15:05 (25min)
› Quantum model of optical properties and thermal emission of superradiant electronic excitations - Angela Vasanelli, Matériaux et Phénomènes Quantiques - Simon HUPPERT, Matériaux et Phénomènes Quantiques
15:05-15:30 (25min)
14:00 - 15:30 (1h30)
Classical Statistical Mechanics
105/44-54
› Scalable and efficient first-principles based Monte Carlo simulations on high performance computers - Ying Wai Li, Oak Ridge National Laboratory
14:00-14:40 (40min)
› Wang-Landau algorithm with the control of accuracy - Lev Shchur, Landau Institute for Theoretical Physics, National Research University Higher School of Economics, Science Center in Chernogolovka
14:40-15:05 (25min)
› Large deviations for equilibrium and non–equilibrium processes - Alexander Hartmann, Institut of Physics, University of Oldenburg,
15:05-15:30 (25min)
14:00 - 15:30 (1h30)
Chemical Physics
106/44-45
› Modelling Supramolecular Polymers - BALASUBRAMANIAN SUNDARAM, Chemistry and Physics of Materials Unit, Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur, Bengaluru 560064, India
14:00-14:40 (40min)
› SFG spectroscopy of Silica/water interfaces by DFT-MD simulations - Simone Pezzotti, Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement
14:40-15:05 (25min)
› Improving Solubility in Supercritical CO2: Theoretical Studies of CO2-philic Compounds and Solubilizers - Francesca INGROSSO, SRSMC UMR 7565, SRSMC UMR 7565
15:05-15:30 (25min)
14:00 - 15:30 (1h30)
Quantum Many Body Physics
107/44-54
› Cluster multipole theory for anomalous Hall effect in antiferromagnets - Ryotaro Arita, RIKEN Center for Emergent Matter Science
14:00-14:40 (40min)
› Spin-Charge Coupling in Unconventional Superconductors: Insights from Diffusion Monte Carlo - Awadhesh Narayan, Materials Theory, ETH Zurich
14:40-15:05 (25min)
› Doping dependence of charge order in electron-doped cuprate superconductors - Shiping Feng, Department of Physics, Beijing Normal University
15:05-15:30 (25min)
14:00 - 15:30 (1h30)
Atomic, Molecular and Optical Physics
109/44-54
› Towards controlled description of correlated fermions: diagrammatic Monte Carlo for the Hubbard model - Evgeni Kozik, King's College London
14:00-14:40 (40min)
› C++QED: a framework for simulating open quantum dynamics – the first ten years - András Vukics, Department of Quantum Optics & Quantum Information, Institute for Solid State Physics and Optics, Wigner Research Centre for Physics of the Hungarian Academy of Sciences
14:40-15:05 (25min)
› Numerical simulation of sympathetic cooling in radiofrequency ion traps for studies on antimatter - Nicolas Sillitoe, Laboratoire Kastler Brossel
15:05-15:30 (25min)
› Quantum effect on site preference and diffusion of interstitial hydrogen in face-centered cubic metals - Hajime Kimizuka, Department of Mechanical Science and Bioengineering, Osaka University
16:00-16:25 (25min)
› Structural and dynamical properties of methane hydrate under high pressure via Raman spectroscopy and first-principles molecular dynamics including nuclear quantum effects. - sofiane schaack, Institut des Nanosciences de Paris
16:25-16:50 (25min)
› Regulation of structure and thermoelectric properties of the smallest SnTe nanowires via encapsulation within single-walled carbon nanotubes - Andrij Vasylenko, Department of Physics [Warwick]
16:50-17:15 (25min)
› Multiscale modelling of nanoscale materials and electronic transport - Wolfgang Wenzel, Karlsruhe Institute of Technology
17:15-17:40 (25min)
16:00 - 17:40 (1h40)
Classical Statistical Mechanics
105/44-54
› Computations of self-assembly of rod-like particles on a plane - Nikolai Lebovka, Taras Shevchenko National University, Institute of Biocolloidal Chemistry named after F. D. Ovcharenko, NAS of Ukraine - Yuri Tarasevich, Astrakhan State University
16:00-16:25 (25min)
› Vapor nucleation under extreme confinement. - Simone Meloni, Dept. of Mechanical and Aerospace Engineering, University of Rome "Sapienza"
16:25-16:50 (25min)
› Nucleation to percolation: crack growth in random spring ladder - Purusattam Ray, The Institute of Mathematical Sciences
16:50-17:15 (25min)
16:00 - 17:40 (1h40)
Chemical Physics
106/44-45
› Simplifying calculations of IR and Raman spectra from DFT-based molecular dynamics simulations - Daria Ruth Galimberti, Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement
16:00-16:25 (25min)
› Vibrational energy relaxation at water interfaces from ab initio molecular dynamics simulations - Dominika Lesnicki, Department of Physics, Johannes Gutenberg University Mainz
16:25-16:50 (25min)
› All-trans, all-cis and mixed isomers of azobenzene star: A multiscale simulation study - Markus Koch, Leibniz-Institute of Polymer Research Dresden, Technische Universität Dresden
16:50-17:15 (25min)
› Hidden Beneath the Surface: Origin of the Observed Enantioselective Adsorption on PdGa(111) - Daniele Passerone, Swiss Federal Laboratories for Materials Science and Technology
17:15-17:40 (25min)
16:00 - 17:40 (1h40)
Quantum Many Body Physics
107/44-54
› Carbon nanotubes as excitonic insulators - Massimo Rontani, CNR Istituto Nanoscienze, Research Center S3
16:00-16:25 (25min)
› Recent Advances in Thermally-Assisted-Occupation Density Functional Theory (TAO-DFT) - Jeng-Da Chai, Department of Physics, National Taiwan University
16:25-16:50 (25min)
› Dephasing and disorder effects in the topological systems - X. C. Xie, Collaborative Innovation Center of Quantum Matter, International Center for Quantum Materials and School of Physics, Peking University
16:50-17:15 (25min)
› Nature of Quasi-Particle Excitations in the Spin-1/2 Square-Lattice Heisenberg Antiferromagnet - Hui Shao, Physics Department, Boston University, Beijing Computational Science Research Center
17:15-17:40 (25min)
› Absence of spin edge polarization of acenes in the long-chain limit - Michele Casula, IMPMC
13:50-14:15 (25min)
› Accurate ground-state correlation energies within the RPA and beyond: Theory and applications to molecules and zeolites - Dario ROCCA, Laboratoire CRM2
14:15-14:40 (25min)
› Electronic and Structural Properties of K-doped NiO Mott-Insulator : Quantum Monte Carlo Study - Hyeondeok Shin, Argonne National Laboratory
14:40-15:05 (25min)
› Development of a joint refinement model for the one-electron reduced density matrix using different data sets - Saber Gueddida, Laboratoire Structures, Propriétés et Modélisation des Solides, CentraleSupélec Paris
15:05-15:30 (25min)
13:50 - 15:30 (1h40)
Classical Statistical Mechanics
105/44-54
› Deep Learning for Fatigue Estimation on the Basis of Multimodal Human-Machine Interactions - Nikita Gordienko, National Technical University of Ukraine "Igor Sikorsky Kyiv Polytechnic Institute"
13:50-14:15 (25min)
› Non-canonical spin glass of polyhedral spin models on quasi-regular lattices - Tasrief Surungan, Department of Physics, Hasanuddin University, Makassar, South Sulawesi 90245, Indonesia
14:15-14:40 (25min)
› Synchronisation of Conservative Parallel Discrete Event Simulations in Small World Network - Liliia Ziganurova, Science Center in Chernogolovka, Department of Applied Mathematics - State University Higher School of Economics
14:40-15:05 (25min)
› GPU accelerated population annealing algorithm and its application to first- and second-order phase transitions - Lev Barash, Landau Institute for Theoretical Physics, Science Center in Chernogolovka
15:05-15:30 (25min)
13:50 - 15:30 (1h40)
Quantum Many Body Physics
107/44-54
› Ab initio approach to strong correlations in lanthanide compounds: from localized magnets to heavy-fermions. - Leonid Pourovskii, Centre de Physique Théorique
13:50-14:15 (25min)
› Simulations of electron energy loss spectra with turboEELS - Oleksandr Motornyi, Laboratoire des Solides Irradiés
14:15-14:40 (25min)
› Controlled summation of diagrammatic series for the unitary Fermi gas: bold diagrammatic Monte Carlo, large-order asymptotics and conformal-Borel transformation - Félix Werner, Laboratoire Kastler Brossel
14:40-15:05 (25min)
› Towards exascale simulations of quantum superfluids far from equilibrium - Piotr Magierski, Warsaw University of Technology (WUT), Poland
15:05-15:30 (25min)
14:00 - 15:30 (1h30)
Chemical Physics
106/44-45
› Rare Events Methods, Reaction Coordinates, and Useful Rate Theories - Baron Peters, University of California, Santa Barbara
14:00-14:40 (40min)
› Ab initio molecular dynamics simulations of RNA nucleotides in hydrothermal prebiotic environment - Andrea Pérez Villa, Institut de minéralogie, de physique des matériaux et de cosmochimie
14:40-15:05 (25min)
› Open Boundary / Grand-Canonical Adaptive Resolution Simulations of Ionic Liquids - Christian Krekeler, Freie Universität Berlin
15:05-15:30 (25min)
14:00 - 15:30 (1h30)
Soft Matter and Biophysics
109/44-54
› Molecular simulations of membrane sensing and remodeling - Gerhard Hummer, Max Planck Institute of Biophysics, Goethe University Frankfurt
14:00-14:40 (40min)
› Electron Transfer in Organic and Biological Materials - Antoine Carof, University College London
14:40-15:05 (25min)
› Protein adaptation to high temperatures does not necessary require enhanced mechanical stability - Guillaume Stirnemann, CNRS Laboratoire de Biochimie Théorique, Institut de Biologie Physico-Chimique, Univ. Paris Denis Diderot, Sorbonne Paris Cité, PSL Research University
15:05-15:30 (25min)
› Interplay between morphology and properties of core-shell Fe@Au nanoparticles - Magali BENOIT, CEMES
16:00-16:25 (25min)
› UV-Visible Absorption Spectra of Silver Clusters from TDDFT Calculations. - Romais Schira, Institut Lumière Matière
16:25-16:50 (25min)
› On the coordination of the Zn(II) ion in bistriflimide-based Ionic Liquids: Structural and dynamics properties at varying nature of the cation. - Francesco Sessa, Dipartimento di Chimica, Università degli Studi di Roma "La Sapienza" [Rome]
16:50-17:15 (25min)
› Unraveling the Icosahedral geometry of a light lanthanoid ion in a protic ionic liquid: a combined Molecular Dynamics and EXAFS study. - Alessandra Serva, Dipartimento di Chimica, Università degli Studi di Roma "La Sapienza" [Rome]
17:15-17:40 (25min)
16:00 - 17:40 (1h40)
Classical Statistical Mechanics
105/44-54
› Phase transitions in evolutionary space games - Evgeni Burovski, State University Higher School of Economics
16:00-16:25 (25min)
› Contour analysis of multi-affine nanostructure AZO thin films - sakineh hosseinabadi, Department of Physics, East Tehran Branch, Islamic Azad University, Tehran, Iran
16:25-16:50 (25min)
› Melting transition of skyrmion lattice in a two-dimensional chiral magnet - Yoshihiko Nishikawa, The University of Tokyo
16:50-17:15 (25min)
› Effect of temperature specification on simulated ergodicity - Richard Ocaya, University of the Free State
17:15-17:40 (25min)
16:00 - 17:40 (1h40)
Chemical Physics
106/44-45
› On the dynamics through a conical intersection - Federica Agostini, Laboratoire de Chimie Physique, UMR 8000 CNRS/University Paris-Sud, University Paris-Saclay
16:00-16:25 (25min)
› Nuclear quantum effects in molecular dynamics simulations - Hichem Dammak, Laboratoire Structures, Propriétés et Modélisation des solides
16:25-16:50 (25min)
› Estimating thermodynamic expectations and free energies in expanded ensemble simulations: systematic variance reduction through conditioning - Manuel Athenes, Service de recherches de métallurgie physique
16:50-17:15 (25min)
› Free energies of solvation and binding, and solvent positions around any molecule in few minutes by rigorous liquid state theories - Maximilien Levesque, Processus d'activation sélective par transfert d'énergie uni-électronique ou radiatif
17:15-17:40 (25min)
16:00 - 17:40 (1h40)
Quantum Many Body Physics
107/44-54
› Assessing theoretical spectroscopy from novel first-principle approaches - Steffen Backes, Centre de Physique Théorique [Palaiseau]
16:00-16:25 (25min)
› Off-Diagonal Expansion Quantum Monte Carlo - Itay Hen, University of Southern California [Los Angeles]
16:25-16:50 (25min)
› Dynamics of nuclear fission within the time-dependent generator coordinate method - David Regnier, Institut de Physique Nucléaire d'Orsay
16:50-17:15 (25min)
› Connected Determinant Diagrammatic Monte Carlo: polynomial-time complexity thanks to the fermionic sign - Riccardo Rossi, Laboratoire de Physique Statistique de l'ENS
17:16-17:40 (24min)
16:00 - 17:40 (1h40)
Soft Matter and Biophysics
109/44-54
› The challenge for Gram-negative bacteria: Towards in-silico screening of antibiotics for fast permeation through nanopores - matteo ceccarelli, Department of Physics
16:00-16:25 (25min)
› Finding protein folding funnels in random networks - Macoto Kikuchi, Cybermedia Center, Osaka University
16:25-16:50 (25min)
› Theoretical studies on stability and dynamics of protein complex by a coarse-grained model - Satoshi Nakagawa, Kanazawa University - Kazutomo Kawaguchi, Kanazawa University - Isman Kurniawan, Kanazawa University - Arwnsyah Saleh, Kanazawa University - Koichi Kodama, Kanazawa University - Hidemi Nagao, Kanazawa University
16:50-17:15 (25min)
› Weak Nanoscale Chaos And Anomalous Relaxation in DNA - Alexey Mazur, Institut de biologie physico-chimique
17:15-17:40 (25min)
› Potential Energy Surfaces and Berry Phases beyond the Born-Oppenheimer Approximation: A New Approach to Non-Aadiabatic Dynamics - E.K.U. Gross, Max Planck Institute of Microstructure Physics
09:00-10:00 (1h)
› Theoretical Physics is More than Equations: The African School for Electronic Structure Methods and Applications - Richard M. Martin, University of Illinois at Urbana Champaign, Stanford University
10:00-11:00 (1h)
› Chemisorption of Hydroxides on Carbon and Boron Nitride Nanomaterials from Ab Initio Calculations. - Benoit Grosjean, École Normale Supérieure
14:15-14:40 (25min)
› Multiscale Modeling of the Insertion and Diffusion of H-3 and Cl-36 in UNGG Graphite - Christoph Lechner, EDF R&D - Department Materials and Mechanics of Components (MMC)
14:40-15:05 (25min)
› Molecular dynamics modeling of graphite and graphene melting - Nikita Orekhov, Moscow Institute of Physics and Technology, Joint Institute for High Temperatures of the Russian Academy of Sciences
15:05-15:30 (25min)
13:50 - 14:40 (50min)
Classical Statistical Mechanics
107/44-54
› Random Field Ising Model with Conserved Kinetics: Super-Universality Violation, Logarithmic Growth Law and the Generalized Tomita Sum Rule - Varsha Banerjee, Indian Institute of Technology, Delhi
13:50-14:15 (25min)
› Improving and testing the population annealing Monte Carlo algorithm - Martin Weigel, Coventry University
14:15-14:40 (25min)
14:00 - 15:30 (1h30)
Nuclear, Particle and Fields Physics
105/44-54
› Machine Learning from the proton structure to Higgs pair production at the LHC - Juan Rojo, Vrije University, Amsterdam
14:00-14:40 (40min)
› Transformed Lattice Rules for Feynman Loop Integrals - Elise de Doncker, Western Michigan University
14:40-15:05 (25min)
› ATLAS Track reconstruction at the energy frontier - Alex Kastanas, KTH Royal Institute of Technology
15:05-15:30 (25min)
14:00 - 15:30 (1h30)
Energy Storage and Production
106/44-45
› Understanding Ionic liquids role in energy application from calculations - Barbara Kirchner, University of Bonn
14:00-14:40 (40min)
› MODELLING NANOPOROUS GRAPHENE-BASED SUPERCAPACITORS - Trinidad Méndez Morales, Maison de la Simulation - CEA
14:40-15:05 (25min)
› Confinement Effects on an Electron Transfer Reaction in Nanoporous Carbon Electrodes - Zhujie LI, Maison de la Simulation, PHysicochimie des Electrolytes et Nanosystèmes InterfaciauX, Réseau sur le stockage électrochimique de l'énergie
15:05-15:30 (25min)
14:15 - 15:30 (1h15)
Soft Matter and Biophysics
109/44-54
› Conformational dynamics of the human Guanylate binding protein 1 from Hamiltonian replica exchange MD simulations and FRET experiments - Bogdan Barz, Jülich Research Centre, ICS-6: Structural Biochemistry, Heinrich Heine University Düsseldorf, Institute of Theoretical and Computational Chemistry
14:15-14:40 (25min)
› Mesoscale Hydrodynamic Simulation of Microswimmers - Roland Winkler, Forschungszentrum Jülich
14:40-15:05 (25min)
› Monte Carlo simulation for pattern formation of run-and-tumble chemotactic bacteria - Shugo Yasuda, University of Hyogo
15:05-15:30 (25min)
14:40 - 15:30 (50min)
Quantum Many Body Physics
107/44-54
› Coupled Electron-Ion Monte Carlo study of hydrogen under extreme conditions - Markus Holzmann, CNRS, Université Grenoble-Alpes
14:40-15:05 (25min)
› Hybrid stochastic-deterministic calculation of the second-order perturbative contribution of multireference perturbation theory - Yann GARNIRON, IRSAMC-Lab. de Chimie et Physique Quantiques
15:05-15:30 (25min)
› Atomistic Simulations of the Assembly of Large Gold Nanocrystals - Johannes Richardi, De la Molécule aux Nanos-objets : Réactivité, Interactions et Spectroscopies
16:00-16:25 (25min)
› On the oxidation state of titanium in titanium dioxide - Sergei Manzhos, National University of Singapore
16:25-16:50 (25min)
› Ab initio study of inorganic perovskites: towards the prediction of PbZr_1-x_Ti_x_O_3 (PZT) IR spectrum - Yoann PEPERSTRAETE, Synchrotron SOLEIL, Institut de Chimie Moléculaire et des Matériaux d'Orsay
16:50-17:15 (25min)
› Study of the ferroelectric properties of epitaxially strained SrTaO2N by means of DFT all-electrons first principles calculations. - Roberto Alonso, Instituto de Física La Plata, Conicet, Argentina
17:15-17:40 (25min)
16:00 - 16:50 (50min)
Chemical Physics
106/44-45
› Analysis of local bond-orientational order for liquid gallium at ambient pressure - Ten-Ming Wu, Institute of Physics, National Chiao-Tung University
16:00-16:25 (25min)
› Interlayer binding of bilayer blue phosphorus: quantum Monte Carlo study - Jeonghwan Ahn, Konkuk University
16:25-16:50 (25min)
16:00 - 17:15 (1h15)
Quantum Many Body Physics
107/44-54
› Importance of correlation effects for theoretical description of pressure induced electronic transitions: IMT, ETT, CLC. - Igor Abrikosov, Linköping University - LIU ( SWEDEN), National University of Science and Technology ‘MISIS'
16:00-16:25 (25min)
› Proposal of a new fully uncontracted multi-reference perturbation theory - Emmanuel Giner, Max Planck Institute for Solid State Research
16:25-16:50 (25min)
› Diagrammatic extensions of DMFT: Nonlocal interactions and nonlocal correlations - Erik van Loon, Institute for Moleculs and Materials, Radboud University, Nijmegen
16:50-17:15 (25min)
16:00 - 17:40 (1h40)
Nuclear, Particle and Fields Physics
105/44-54
› The new ATLAS Fast Calorimeter Simulation - Hasib Ahmed, University of Edinburgh
16:00-16:25 (25min)
› Statistical and systematic errors in the analysis of multiple datasets - Oleg Selyugin, JINR - Jean-Rene Cudell, Universite de Liege
16:25-16:50 (25min)
› Novel methods in track-based alignment to correct for time-dependent distortions of the ATLAS Inner Detector - Oscar Estrada, European Organization for Nuclear Research (CERN)
16:50-17:15 (25min)
› Primary Vertex Reconstruction with the ATLAS experiment - D. Casper
17:15-17:40 (25min)
16:00 - 16:50 (50min)
Soft Matter and Biophysics
109/44-54
› Transition to network synchronization in neuronal cultures: modelling the activity bursts with an adaptive 2D dynamical model - Pascal Monceau, UMR CNRS 7057 and Université Paris-Diderot - Tanguy Fardet, UMR CNRS 7057 and Université Paris-Diderot - Samuel Bottani, UMR CNRS 7057 and Université Paris-Diderot - Stéphane Métens, UMR CNRS 7057 and Université Paris-Diderot
16:00-16:25 (25min)
› Viscoelastic hydrodynamic interactions and anomalous CM diffusion in polymer melts: influence of thermostat and simulation box - Hendrik Meyer, Institut Charles Sadron
16:25-16:50 (25min)
16:50 - 17:40 (50min)
Fluid Dynamics: from Macro- to Nano- fluidics
109/44-54
› Numerical investigation on spreading behavior of falling droplet on inclined surface - Sukumar Pati, National Institute of Technology Silchar, India - Pitambar Randive, National Institute of Technology Silchar, India
16:50-17:15 (25min)
› Solidification of a simple liquid near wall in high-speedl lubrication flows - Shugo Yasuda, University of Hyogo - Ryo Ookawa, University of Hyogo
17:15-17:40 (25min)
› Optical properties of single-molecule junctions - Herve Bulou, Institut de Physique et Chimie des Matériaux de Strasbourg
09:40-10:05 (25min)
› On screening in organic semi conductors - Saber Gueddida, Laboratoire Structures, Propriétés et Modélisation des Solides, CentraleSupélec Paris
10:05-10:30 (25min)
9:00 - 10:30 (1h30)
Geosciences and Climate Modeling
105/44-54
› Towards high-resolution climate models - Christoph Schär, Atmospheric and Climate Science, ETH Zurich
09:00-09:40 (40min)
› Bridging the Scale Hierarchy Problem in Biogeochemical Models - Francesco Paparella, New York University Abu Dhabi
09:40-10:05 (25min)
› Hierarchies of complexity in Earth System Modeling - V. Balaji, Princeton University
10:05-10:30 (25min)
9:00 - 10:30 (1h30)
Quantum Many Body Physics
107/44-54
› Gapless Spin-Liquid Ground State in the S=1/2 Kagome Antiferromagnet - Tao Xiang, Institute of Physics, Chinese Academy of Sciences, Collaborative Innovation Center of Quantum Matter
09:00-09:40 (40min)
› Quantum spin phases emerged from the interplay between strong correlation and spin-orbital coupling - Jianxin Li, Department of Physics, and National Laboratory of Solid State Microstructure, Nanjing University
09:40-10:05 (25min)
› Short-time quantum critical dynamics for Ising model in a transverse eld - Daoxin Yao, Sun Yat-Sen University - Yu-Rong Shu, Sun Yat-Sen University - Shuai Yin, Sun Yat-Sen University
10:05-10:30 (25min)
9:00 - 10:30 (1h30)
Fluid Dynamics: from Macro- to Nano- fluidics
109/44-54
› Hydration friction in nano-confinement: from bulk via interfacial to dry friction - Roland Netz, TU Berlin
09:00-09:40 (40min)
› Molecular dynamics simulations of diffusio-osmotic flow driven by chemical potential gradient - Hiroaki Yoshida, Laboratoire de Physique Statistique, Ecole Normale Supérieure, Paris, Toyota Central R&D Labs., Inc.
09:40-10:05 (25min)
› Multiscale modelling of ion adsorption and electrokinetic phenomena in porous oxides. - Jean-François Dufrêche, ICSM - Institut de Chimie Séparative de Marcoule
10:05-10:30 (25min)
9:00 - 10:30 (1h30)
Astrophysics
106/44-45
› Gravitational waves: The new frontier of astrophysics - Parameswaran Ajith, International Centre for Theoretical Sciences
09:00-09:40 (40min)
› Simulation of magnetorotational processes in core-collapsed supernovae - Sergey Moiseenko, Space Research Institute
09:40-10:05 (25min)
› Modeling of Fragmentation and Density Stratification in the Process of Shock Interaction with Molecular Clouds on Grids with Very Large Resolution - Boris Rybakin, Lomonosov Moscow State University - MSU (RUSSIA)
10:05-10:30 (25min)
› Buckled monolayer of GaAs under transverse electric field - Bhagwati Prasad, Applied Physics Department, Sardar Val labhbhai National Institute of Technology, Surat-395007, INDIA
11:00-11:25 (25min)
› Numerical analysis of Brillouin zone integration methods - Antoine Levitt, Centre d'Enseignement et de Recherche en Mathématiques et Calcul Scientifique, MATHERIALS
11:25-11:50 (25min)
11:00 - 12:15 (1h15)
Geosciences and Climate Modeling
105/44-54
› Importance of a fully anharmonic treatment of equilibrium isotope fractionation properties of dissolved ionic species as evidenced by Li+(aq) - Merlin Méheut, Géosciences Environnement Toulouse
11:00-11:25 (25min)
› Investigating the properties of silicate and carbonate melts at Earth's mantle conditions by molecular dynamics simulation - Nicolas Sator, Laboratoire de Physique Théorique de la Matière Condensée
11:25-11:50 (25min)
11:00 - 11:50 (50min)
Fluid Dynamics: from Macro- to Nano- fluidics
109/44-54
› Transient hydrodynamic finite size effects in simulations under periodic boundary conditions - Adelchi Asta, Phenix
11:00-11:25 (25min)
› Design criteria for underwater superhydrophobicity: a rare-event molecular dynamics study. - Matteo Amabili, Departement of Mechanical and Aerospace Engineering, University of Rome ”La Sapienza”
11:25-11:50 (25min)
11:00 - 11:50 (50min)
Energy Storage and Production
107/44-54
› Proton Mobility in Protic Ionic Liquids: New Results from Theoretical Calculations. - Enrico Bodo, Chemistry Department, University of Rome "La Sapienza"
11:00-11:25 (25min)
› Comparative Density Functional Theory - Density Functional Tight Binding study of fullerene derivatives: effects of addends, buckyball size, and crystallinity on properties affecting solar cell functionality - Sergei Manzhos, National University of Singapore
11:25-11:50 (25min)
11:00 - 12:15 (1h15)
Education
106/44-45
› Groundstates of liquid crystals with colloids: a project for undergraduate students. - Joan Adler, Technion - Israel Institute of Technology [Haifa]
11:00-11:25 (25min)
› Toolkit-based approach to undergraduate training in molecular dynamics - Richard Ocaya, University of the Free State
11:25-11:50 (25min)
› Time evolution of the unstable soliton solution for dust acoustic waves with trapped electrons - Sarun Phibanchon, Faculty of Education, Burapha Univeristy
11:50-12:15 (25min)
Auditorium (Main conference center)
