Conference Organisers

Thomas Frauenheim University of Bremen BCCMS www.bccms.uni-bremen.de

Anders Niklasson Los Alamos National Laboratory www.lanl.gov/

Benjamin Hourahine University of Strathclyde Department of Physics www.strath.ac.uk/physics

Juerg Hutter University of Zurich Department of Chemistry www.cmszh.uzh.ch

http://www.bccms.uni-bremen.de/veranstaltungen/2015/cecam_qmd

Next generation quantum based molecular dynamics: challenges and perspectives 2 0 1 5

Tuesday, July 14th 2015 (House of Science Bremen/Downtown)

08:00

08:50

Session:

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08:50

09:00

Registration

Opening and welcome, Thomas Frauenheim

Fast quantum based MD methods (Order-N + MD)

Chair: Juerg Hutter

09:00 - 09:40 David Bowler, University College London (UK)Linear scaling TD-DFT and MD in CONQUEST

09:40 - 10:20 Joost VandeVondele, Swiss Federal Institute of Technology Zurich (Switzerland)

Linear scaling SCF in CP2K: towards O(1) for MD

10:20

11:00

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11:00

11:30

Thomas D. Kuehne, University of Paderborn (Germany)„On-the-fly“ coupled cluster path-integral molecular dynamics: impact of nuclear quantum effects on the protonated water dimer

Coffee Break

11:30 - 12:10 Mark E. Tuckerman, New York University (US)

Predicting and ranking crystal structures from first principles

12:10

12:50

Session:

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12:50

14:20

Tsuyoshi Miyazaki, National Institute for Materials Science, Sengen (Japan)Large-scale first-principles molecular dynamics with the CONQUEST code and its application on Si/Ge core-shell nanowires

Lunch Break (Restaurant StadtWirt) and Coffee

Accelerated molecular dynamicsChair: Gabriele Penazzi

14:20 - 15:00 Arthur F. Voter, Los Alamos National Laboratory, New Mexico (US)

Accelerated molecular dynamics methods and the challenge of using electronic struc-ture forces

15:00 - 15:40 Anders M. N. Niklasson, Los Alamos National Laboratory, New Mexico (US)

Extended Lagrangian Born-Oppenheimer molecular dynamics

15:40

16:10

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16:10

16:50

Coffee Break

Klaus Schulten, University of Illinois at Urbana-Champaign (US)

Path sampling molecular dynamics for millisecond motor processes applied to hexameric ATPases

16:50

19:00

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17:30

21:30

Rodolphe Vuilleumier, ENS, Paris (France)Parameter free classical force-fields from maximally localized Wannier orbitals

Welcome Reception (Bremen Town Hall)

Wednesday, July 15th 2015 (House of Science Bremen/Downtown)

Session: Quantum derived many particle potentials Chair: Cem Sevik

08:30 - 09:10 Ralf Drautz, Ruhr University Bochum (Germany)

From the electronic structure to transferable interatomic potentials

09:10

09:50

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09:50

10:30

O. Anatole von Lilienfeld, University of Basel (Switzerland)

Fast potentials from navigating chemical space with machine learning and alchemical coupling

Joerg Behler, Ruhr University Bochum (Germany)

Coarse-graining electronic structure cal-culations by high-dimensional neural network potentials

10:30

11:00

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11:00

11:40

Coffee Break

Matous Mrovec, Fraunhofer Institute, Freiburg (Germany) Development of TB/BOP models for transition metal compounds

Sesson:

11:40

12:20

14:00

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12:20

14:00

14:40

QM/MM-methods Chair: Enrico Tapavicza

Qiang Cui, University of Wisconsin, Madison, (US)

Understanding enzyme catalysis and interfa-cial processes with free energy simulations

Lunch Break (Restaurant StadtWirt) and Coffee

Dominik Marx, Ruhr University Bochum (Germany)

Reactive molecules in superfluid helium via hybrid ab initio/bosonic PIMD/PIMC simula-tions

14:40

15:20

16:00

16:30

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15:20

16:00

16:30

17:10

Jiali Gao, University of Minnesota, Minneapolis (US)

Multistate density functional theory for dynamics simulation of coupled electron and proton transfer reactions

Ursula Rothlisberger, Swiss Federal Institute of Technology, Lausanne (Switzerland)

No free lunch? Higher accuracy simulations with the cost of lower level methods

Coffee Break

David van der Spoel, Uppsala University (Sweden)

Prediction of thermochemistry in the gas- and liquid phases

19:00 - 22:30 Conference Dinner (Juergenshof)

Thursday, July 16th 2015 (House of Science Bremen/Downtown)

Session: Approximate quantum methods DFTB/TDDFTB

Chair: Tim O. Wehling

08:30 - 09:10 Marcus Elstner, Karlsruhe Institute of Technology (Germany)

09:10 - 09:50

The approximate DFT models ´DFTB`: performance and challenges

Bálint Aradi, University of Bremen (Germany)

Extended Lagrangian Born-Oppernheimer MD in the DFTB framework

09:50

10:30

11:00

Session:

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10:30

11:00

11:40

Marc J. Cawkwell, Los Alamos National Laboratory, New Mexico (US)

Linear scaling, orthogonal tight binding molecular dynamics for organic materials

Coffee Break

Thomas Niehaus, University of Regensburg (Germany)

The budget way to quasiparticle energies

Order-N electronic structure methodsChair: Jan M. Knaup

11:40 - 12:20 Weitao Yang, Duke University, Durham, North Carolina (US)

Fractional perspective of DFT and local sca-ling corrections

12:20

13:00

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13:00

14:20

Stefan Goedecker, University of Basel (Switzerland)

BigDFT: linear scaling, structure prediction and reaction pathway searches in a wavelet basis

Lunch Break (Restaurant StadtWirt) and Coffee

14:20

15:00

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15:00

15:40

Peter D. Haynes, Imperial College London ( UK)

Linear scaling time-dependent density- functional theory in the ONETEP code

James R. Kermode, University of Warwick, Coventry (UK)

Molecular dynamics with on-the-fly machine learning of quantum mechanical forces

17:30 - 20:30 Poster Session and Catering Buffet

Friday, July 17th 2015 (House of Science Bremen/Downtown)

Session: Advanced integration schemes

Chair: Benjamin Hourahine

08:30 - 09:10 Darrin M. York, Rutgers, The State University of New Jersey (US)

Quantum mechanical force fields for condensed phase simulations

09:10

09:50

10:30

Session:

11:00

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09:50

10:30

11:00

11:40

Jean-Luc Fattebert, Lawrence Livermore National Laboratory, California (US)

Truly scalable O(N) algorithm for first- principles molecular-dynamics using millions of computer cores

Hâldun Sevinçli, Izmir Institute of Technology (Turkey) Green´s function and Kubo-Greenwood approaches in quantum thermal transport

Coffee Break

Challenges in computation / hybrid architectures

Chair: Anders M. N. Niklasson

Timothy C. Germann, Los Alamos National Laboratory, New Mexico (US)To exascale and beyond: how classical and quantum molecular dynamics algorithms will have to cope with emerging architectures (and vice versa)

11:40 - 12:20 Emanuel H. Rubensson, Uppsala University (Sweden)

12:20 - 12:30

Parallelization of dynamic algorithms using the Chunks and Tasks programming model

Closing words, Departure