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Workshop Reports 2015 Workshop Reports 2015 Table of Contents Introduction ........................................................................................................... 4 Charge Transfer Modelling in Chemistry: new methods and solutions for a long- standing problem.................................................................................................... 5 Emergent structural and electronic phenomena at interfaces of nanoscale oxides.... 7 Computational many-body physics in the era of artificial gauge fields .................... 10 Perspectives of many-particle methods: total energy, spectroscopy and time- dependent dynamics............................................................................................. 12 Stochastic Wavefunction Methods in Quantum Chemistry, Electronic Structure Theory and Condensed Matter Physics .................................................................. 15 Green's function methods: the next generation II .................................................. 18 Molecular hydrodynamics meets fluctuating hydrodynamics ................................. 21 From Many-Body Hamiltonians to Machine Learning and Back .............................. 24 Simulation of systems under thermodynamic —like gradients................................... 26 Collective dynamics in physics, biology and social sciences .................................... 28 Electron-vibration coupling: theoretical and numerical challenges ......................... 30 JUJOLS VIII: An European workshop on theoretical approaches of molecular magnetism ........................................................................................................... 33 Electronic Structure Library coding workshop: utilities toolbox .............................. 35 Flexibility and Disorder in Metal-Organic Frameworks ........................................... 37 Future technologies in automated atomistic simulations ....................................... 40 Organisers: N. Marzari, D. Morgan, K. Persson, C. Draxl ...................................... 40 Industrial Challenges of Crystallization, Nucleation, and Solubility: Perspectives from Industry, Experiment and Simulation ..................................................................... 43 Molecular Quantum Dynamics Methods: Benchmarks and State of the Art ............ 46 Atomistic simulations in Earth Sciences ................................................................. 49 Multi-scale modelling of matter under extreme irradiation .................................... 51 Lattice Gauge Theory Simulations Beyond the Standard Model of Particle Physics .. 54 Integrating genomics with hierarchical physical models of DNA and chromosomes 56 The Physics of Protein Self-Assembly ..................................................................... 60 Modelling metal-based nanoparticles: towards realistic environments ................... 63 Modelling activity versus selectivity in metalloproteins .......................................... 65 Advanced thermoelectrics at nanoscale: from materials to devices ........................ 67 Next generation quantum based molecular dynamics: challenges and perspectives 69 Recognizing the Relevance of Change: Analysis and Control of Time-evolving Networks in Epidemiology and Evolutionary Medicine ........................................... 72 The role of local structure in dynamical arrest ....................................................... 75 Intrinsically Disordered Proteins: Bringing Together Physics, Computation and Biology ................................................................................................................. 77 Perovskite solar cells: the quest for a theoretical description ................................. 80 Topological phases in Condensed Matter and Cold Atoms systems ........................ 82 Chemical and Structural Transformations in Materials under Mechanical Load .................................................................................................................... 84 Molecular and Chemical Kinetics ........................................................................... 87 Computational approaches to chemical senses ...................................................... 89 2 From trajectories to reaction coordinates: making sense of molecular simulation data...................................................................................................................... 90 A Scientific Roadmap for Simulation and Modelling for 2020 ................................. 93 Exploration of ultra-fast timescales using time dependent density functional theory and quantum optimal control theory ..................................................................... 95 Virus as a whole: meso- and macroscopic structure and dynamics at all atom resolution (CECAM-Lorentz Workshop) ................................................................. 97 Development next generation accurate approximate DFT/B methods .................. 101 Free Energy Landscapes for Protein Folding: Consensus or Dissensus? ................. 105 Macromolecular simulation software workshop .................................................. 107 Computational Modelling of Gene Expression and its Evolution ........................... 112 Carbon at Extreme Conditions ............................................................................. 114 Computational plasmonics: an ab initio and multiscale perspective...................... 116 DNA Damages: modeling and rationalize structure and reactivity ......................... 119 Understanding function of proteins in membrane by atomistic and multiscale simulations ......................................................................................................... 122 Big Data of Materials Science – Critical Next Steps ............................................... 124 Open Quantum Systems: Computational Methods .............................................. 127 3 Introduction In 2015 CECAM continued its mission to promote fundamental research on advanced computational methods. A total of 48 workshops were hosted at our Headquarters in Lausanne and in the other 18 Nodes in the CECAM Network. This represents a substantial number of events, with a slightly upward trend compared to last year. It is interesting to note that, while the number of workshops at HQ remained essentially constant, the events at the Nodes have grown, reflecting both the larger number of Nodes in the Network and an overall increase in their activities. The 2015 workshops covered the core areas of interest for CECAM, in particular: Electronic structure calculations and Density Functional Theory. Classical and Quantum Monte Carlo. Molecular Dynamics. First principles dynamics. Coarse-grained simulation methods. Computational fluid dynamics. Multi-scale modelling. The contents of the workshops emphasized different aspects or applications of simulations that can be broadly classified as follows: Biological (10 events). Materials (20 events). Methods, quantum or classical (18 events). More than 2300 scientists participated in these workshops. They were at different stages of their careers and came from from 51 countries (31 of these in Europe). 25% of the attendees were women. The contributions of all attendees, in the talks and in the lively CECAM discussion sessions, created an interesting and productive environment for scientific exchange and research, ensuring the success of the 2015 program. In this on-line booklet, we collect the scientific reports produced by the organizers at the end of each workshop. They contain an overview of the state of the art in the topic addressed, and describe the main outcomes of the meeting. In many cases, they also indicate the infrastructural and funding needs of the communities involved in the different fields and point to possible interdisciplinary collaborations. Taken as a whole, this collection provides an in depth overview of the advancements and challenges in computational science in CECAM’s fields. We offer it to the community and to the funding agencies as a useful guide to the developing world of simulation and modelling. Hopefully, it will contribute by spreading awareness of the potential of these methods and by indicating new and exciting directions for our research. 4 Charge Transfer Modelling in Chemistry: new methods and solutions for a long-standing problem Organisers: Masahiro Ehara, Rika Kobayashi, Carlo Adamo, Ilaria Ciofini Location: CECAM-FR-MOSER, Paris (France) Date: 7 – 10 April, 2015 State of the Art: Light-induced charge-transfer (CT) phenomena have long been known to be a crucial step in several processes ranging, for instance, from those governing photosynthetic routes of plants and bacteria, to those controlling molecular switches or organic dyes functioning. However, despite their experimental interest these processes are still not satisfactorily modelled or predicted from a computational chemistry viewpoint. Even if wavefunction (WF)-based methods are able to provide an accurate description of such excited state phenomena, their computational cost is still too high to make them suitable tools for the investigation of complex molecular compounds. In this respect, Density Functional Theory (DFT)-based methods due to their valuable accuracy/computation-cost ratio become an appealing alternative for a large number of applications, especially when the studied systems contain a significant number of atoms. Unfortunately, standard
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