Multiscale Modeling and Simulation in Science

Scientific program & Conference

Scientific program & Conference, overview

Week 2: Scientific Program

             Nov 9     Nov 10     Nov 11     Nov 12     Nov 13
14.00-15.30  Niklasso  Pettersson Åstrand    Luo        School
15.30-16.30  Goddard   Goddard    Goddard    Goddard     Goddard
                                          (Colloq, 15.15
                                           Klein Hall)

Week 3: Scientific Program

   
             Nov 16    Nov 17     Nov 18     Nov 19      Nov 20
09.00-10.30  Ming      Zhang      Warshel    Warshel     Warshel
10.30-13.00  Discuss.  Discuss.   Discuss.   Discuss.    Discuss.
14.00-15.30  Li        Marechal   Briels     Neugeb      Hutter
15.30-17.00  Visscher  Brandsdal  Mikkelsen  Greco       Santoro

Week 4: Scientific Program & Conference

             Program                       |Conference (Hall FB53)
             Nov 23    Nov 24     Nov 25   | Nov 26     Nov 27
09.00-10.30  Tsai      Rossi      Karlström|
10.30-13.00  Discuss.  Discuss    Dicuss   |
14.00-15.30  Reiher    Helgaker   Milano   |
15.30-16.15  Minaev    Wesolow    Gelmukh  |
16.15-17.30  ReyBellet Wesolow    Rousset  |
                                           |
09.00-09.40                                | Rizzo      Bulo
09.50-10.30                                | Eriksson   Carravetta
10.50-11.30                                | He         Ekström
11.40-12.20                                | Tamulis    Carbone
14.00-14.40                                | Niklasson  Linares
14.50-15.30                                | Ryde       Laestadius
15.50-16.30                                | Santoro    Tu
16.40-17.20                                | Jonsson    Starikov
18.00  -                                     Conference
                                             Dinner (Albanova)

Detailed list of seminars

All seminars are held at the Alba Nova university center.

Speaker	Affiliation	Room	Date	Time
Title
Anders Niklasson	Los Alamos National Laboratory, USA	FB53	Nov 9	14.00 - 15.30
Linear scaling electronic structure theory
Bill Goddard	California Institute of Technology, USA	Svedberg hall	Nov 9	15.30 - 16.30
Strategies of using QM methods to develop new homogeneous catalysts with applications to CH4 to CH3OH. QM studies of reactions at metal surfaces, oxygen reduction reaction (fuel cell cathodes)
Lars Pettersson	Stockholm University, Sweden	FB53	Nov 10	14.00 - 15.30
Challenges to simulations of water
Bill Goddard	California Institute of Technology, USA	Svedberg hall	Nov 10	15.30 - 16.30
New methods for heterogeneous catalysts using ReaxFF combined with QM, with applications to mixed metal oxides (ammoxidation). eFF method for predicting electron dynamics in extreme conditions
Per-Olof Åstrand	Norwegian University of Science and Technology, Norway	FB53	Nov 11	14.00 - 15.30
Electronegativity equalization and point dipole interaction models: On the sclaing with the size of the system
Bill Goddard	California Institute of Technology, USA	Svedberg hall	Nov 11	15.30 - 16.30
New methods for predicting structures of membrane proteins and for ligand binding using hierarchical Monte Carlo, applications to drug targets for HIV and obesity
Yi Luo	Royal Institute of Technology, Stockholm, Sweden	FB53	Nov 12	14.00 - 15.00
Statistics and Dynamics of Electron Transport in Molecules
Bill Goddard	California Institute of Technology, USA	Oscar Klein hall	Nov 12	15.15 - 16.30
Colloqium: Theory and Applications to Energy, Water, Catalysis, Materials Science, and Pharma
Bill Goddard	California Institute of Technology, USA	FB53	Nov 13	15.30 - 16.30
Methods for structures and properties of Cuprate high Tc superconductors, directed organization of carbon nanotubes into devices using DNA origami; New polymers for water purification and desalination
Pingbing Ming	Chinese Academy of Sciences, Beijing, China	Nordita Seminar Room	Nov 16	09.00 - 10.30
New multigrid methods for molecular mechanics models
Tiejun Li	Peking University, China	Nordita Seminar Room	Nov 16	14.00 - 15.30
T.B.A.
Lucas Visscher	VU University Amsterdam, Netherlands	Nordita Seminar Room	Nov 16	15.30 - 17.00
Formulation and implementation of subsystem methods in ADF
Pingwen Zhang	School of Mathematical Sciences, Beijing, China	Nordita Seminar Room	Nov 17	09.00 - 10.30
Numerical Methods of Self-Consistent Field Theory
Jean Didier Marechal	Autonomous University of Barcelona, Spain	Nordita Seminar Room	Nov 17	14.00 - 15.30
Protein-ligand docking algorithms: what they can tell about inihibition and catalysis
Bjorn-Olav Brandsdal	University of Tromsø, Norway	Nordita Seminar Room	Nov 17	15.30 - 17.00
Fine-tuning the 3D structure of proteins to cope with low temperature
Arieh Warshel	University of Southern California, USA	Nordita Seminar Room	Nov 18	09.00 - 10.30
Multi-scale modeling of protein functions on long time scale
Wim Briels	University of Twente, Netherlands	Nordita Seminar Room	Nov 18	14.00 - 15.30
Coarse graining of slow variables
Kurt Mikkelsen	University of Copenhagen, Denmark	Nordita Seminar Room	Nov 18	15.30 - 17.00
QMMM for chemical reaction rates and electro- magnetic properties
Arieh Warshel	University of Southern California, USA	Nordita Seminar Room	Nov 19	09.00 - 10.30
Multi-scale strategies in QM/MM modeling
Johannes Neugebauer	Leiden University, Netherlands	Nordita Seminar Room	Nov 19	14.00 - 15.30
Subsystem-DFT calculations of response properties and electronic spectra
Claudio Greco	University of Milan - Bicocca, Italy	Nordita Seminar Room	Nov 19	15.30 - 17.00
Theoretical studies on the structural and catalytic properties of [FeFe]-hydrogenases and related low weight bioinspired models
Arieh Warshel	University of Southern California, USA	Nordita Seminar Room	Nov 20	09.00 - 10.30
Coarse graining approaches in studying proton transport and ion transport
Juerg Hutter	Physical Chemistry Institute, Switzerland	Nordita Seminar Room	Nov 20	14.00 - 15.30
T.B.A.
Fabrizio Santoro	National Research Council, Pisa, Italy	Nordita Seminar Room	Nov 20	15.30 - 17.00
A hierarchy of models to describe vibrational effects in optical spectra of large molecules
Richard Tsai	University of Texas at Austin, USA	Nordita Seminar Room	Nov 23	09.00 - 10.30
Multiscale computations for highly oscillatory ODEs and related challenges
Markus Reiher	Swiss Federal Institute of Technology Zurich, Switzerland	Nordita Seminar Room	Nov 23	14.00 - 15.30
Renormalization Techniques in Quantum Chemistry
Boris Minaev	Bogdan Khmelnitskij National University, Cherkassy, Ukraine	Nordita Seminar Room	Nov 23	15.30 - 16.15
Spin catalysis in dioxygen activation
Luc Rey-Bellet	University of Massachusetts, USA	Nordita Seminar Room	Nov 23	16.15 - 17.30
Entropy production and its fluctuation in nonequilibrium steady states
Guilia Rossi	Helsinki University of Technology, Finland	Nordita Seminar Room	Nov 24	09.00 - 10.30
Application of MARTINI coarse-grained model to polymers: polystyrene as a benchmark system
Trygve Helgaker	University of Oslo, Norway	Nordita Seminar Room	Nov 24	14.00 - 15.30
Linear scaling methods for molecular energies and properties
Tomasz Wesolowski	University of Geneva, Switzerland	Nordita Seminar Room	Nov 24	15.30 - 17.30
Recent applications of the orbital-free embedding potential for electronic structure in condensed matter
Gunnar Karlström	Lund University, Sweden	Nordita Seminar Room	Nov 25	09.00 - 10.30
From dipoles to dielectric media
Giuseppe Milano	University of Salerno, Italy	Nordita Seminar Room	Nov 25	14.00 - 15.30
Soft Matter Simulations: Atoms, Beads, Fields
Faris Gelmukhanov	Royal Institute of Technology, Stockholm, Sweden	Nordita Seminar Room	Nov 25	15.30 - 16.15
Multiphysics Modeling of Optical properties; Molecules, Nanoparticles, and Hybrid systems
Mathias Rousset	Lille University of Science and Technology, France	Nordita Seminar Room	Nov 25	16.15 - 17.30
Implicit Mass-Matrix penalisation of Hamiltonian systems with applications to stiff systems
Antonio Rizzo	National Research Council, Pisa, Italy	FB53	Nov 26	09.00 - 09.40
Linear and nonlinear properties of molecules interacting with radiation and external fields
Anders Eriksson	University of Gothenburg, Sweden	FB53	Nov 26	09.50 - 10.30
Estimating coarse-grained dissipative and stochastic forces from atomistic trajectories
Sailing He	Royal Institute of Technology, Stockholm, Sweden	FB53	Nov 26	10.50 - 11.30
Modeling of metamaterials for light harvesting and energy squeezing
Arvydas Tamulis	Vilnius University, Lithuania	FB53	Nov 26	11.40 - 12.20
Quantum Mechanical Design of Molecular Computing Devices Controlling Photosynthesis in NanoMedicine BioRobots
Anders Niklasson	Los Alamos National Laboratory, USA	FB53	Nov 26	14.00 - 14.40
Extended Lagrangian Born-Oppenheimer molecular dynamics: next generation high-performance ab initio molecular dynamics
Ulf Ryde	Lund University, Sweden	FB53	Nov 26	14.50 - 15.30
Convergence of QM-only and QM/MM approaches for protein reaction energies
Fabrizio Santoro	National Research Council, Pisa, Italy	FB53	Nov 26	15.50 - 16.30
Nonadiabatic decay of photoexcited DNA. A quantum dynamical study of single nucleobases and oligomers
Hannes Jonsson	University of Iceland, Reykjavik, Iceland	FB53	Nov 26	16.40 - 17.20
Long time scale simulations of solids
Rosa Bulo	Free University of Amsterdam, Netherlands	FB53	Nov 27	09.00 - 09.40
Towards a Practical Method for Adaptive QM/MM Simulations
Vincenzo Carravetta	National Research Council, Italy	FB53	Nov 27	09.50 - 10.30
Interaction of biomolecular systems with titanium-based materials
Jewgenij Starikov	Research Center of Karlsruhe, Germany	FB53	Nov 27	10.50 - 11.30
Charge Transfer Exciton Parentage in Double-Helical DNAs
Paula Carbone	University of Manchester, United Kingdom	FB53	Nov 27	11.40 - 12.20
A coarse grained model for ionic liquids
Mathieu Linares	Linköping University, Sweden	FB53	Nov 27	14.00 . 14.40
Transfer of chirality at the nanoscale: insights from modeling
Andre Laestadius	Royal Institute of Technology, Stockholm	FB53	Nov 27	14.50 - 15.30
N-representable DFT
Yaoquan Tu	Örebro University, Sweden	FB53	Nov 27	15.50 - 16.30
Efficient ab initio tight-binding-like electronic structure calculation method
Ulf Ekström	VU University Amsterdam, Netherlands	FB53	Nov 27	16.40 - 17.20
Automatic differentiation in multiscale modelling: application to high order density functional theory kernels