CCP2017 - Sciencesconf.org

›8:50 (10min)

Welcome

› Auditorium (Main conference center)

8:50 - 9:00 (10min)

Welcome

Auditorium (Main conference center)

›9:00 (2h)

Plenary

› Auditorium (Main conference center)

9:00 - 11:00 (2h)

Plenary

Auditorium (Main conference center)

› Materials discovery and scientific design by computation: what does it take? - Giulia Galli, University of Chicago 09:00-10:00 (1h)

› Multiscale Lattice Boltmann Simulations at the Physics-Biology Interface - Sauro Succi, CNR, Rome 10:00-11:00 (1h)

›11:00 (30min)

Coffee break

11:00 - 11:30 (30min)

Coffee break

›11:30 (1h)

Plenary

› Auditorium (Main conference center)

11:30 - 12:30 (1h)

Plenary

Auditorium (Main conference center)

› The Quantum Way of Doing Computations - Rainer Blatt, Universtität Innsbruck 11:30-12:30 (1h)

›12:30 (1h20)

Lunch

› Patio

12:30 - 13:50 (1h20)

Lunch

Patio

›14:00 (1h30)

Materials Science

› 108/44-45

14:00 - 15:30 (1h30)

Materials Science

108/44-45

› 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 (1h30)

Classical Statistical Mechanics

› 105/44-54

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 (1h30)

Chemical Physics

› 106/44-45

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 (1h30)

Quantum Many Body Physics

› 107/44-54

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 (1h30)

Atomic, Molecular and Optical Physics

› 109/44-54

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)

›15:30 (30min)

Coffee break

› Patio

15:30 - 16:00 (30min)

Coffee break

Patio

›16:00 (1h40)

Materials Science

› 108/44-45

16:00 - 17:40 (1h40)

Materials Science

108/44-45

› 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 (1h40)

Classical Statistical Mechanics

› 105/44-54

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 (1h40)

Chemical Physics

› 106/44-45

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 (1h40)

Quantum Many Body Physics

› 107/44-54

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)

›18:00 (1h30)

Posters

› Patio

18:00 - 19:30 (1h30)

Posters

Patio