S. Ray 10.11.2015 Thomas Müller John von Neumann Institute for Computing Central Institute for Applied Mathematics Research Centre Jülich D-52425 Jülich,

Slides:

Advertisements

Similar presentations

Multireference Computational Methods for Organic Electronics

Advertisements

Electron Correlation Hartree-Fock results do not agree with experiment

Quantum Mechanics Calculations II Apr 2010 Postgrad course on Comp Chem Noel M. O’Boyle.

HIGH PERFORMANCE ELECTRONIC STRUCTURE THEORY Mark S. Gordon, Klaus Ruedenberg Ames Laboratory Iowa State University BBG.

An Institute for Theory and Computation In Molecular and Materials Sciences at the University of Florida Theory & Computation for Atomic & Molecular Materials.

Solvation Models. Many reactions take place in solution Short-range effects Typically concentrated in the first solvation sphere Examples: H-bonds,

Computational Chemistry

Introduction to ab initio methods I Kirill Gokhberg.

PHYS 410: Computational Physics Term 2 – 2008/09.

Case Studies Class 5. Computational Chemistry Structure of molecules and their reactivities Two major areas –molecular mechanics –electronic structure.

Coupled Cluster Calculations using Density Matrix Renormalization Group "like" idea Osamu Hino 1, Tomoko Kinoshita 2 and Rodney J. Bartlett 1 Quantum Theory.

Jaguar in the Real World Used in national labs, industrial companies, and academic institutions worldwide Application areas include pharmaceutical, chemical,

On the Integration and Use of OpenMP Performance Tools in the SPEC OMP2001 Benchmarks Bernd Mohr 1, Allen D. Malony 2, Rudi Eigenmann 3 1 Forschungszentrum.

Shape resonances localization and analysis by means of the Single Center Expansion e-molecule scattering theory Andrea Grandi and N.Sanna and F.A.Gianturco.

Continuous Time Monte Carlo and Driven Vortices in a Periodic Potential V. Gotcheva, Yanting Wang, Albert Wang and S. Teitel University of Rochester Lattice.

A Pinch of Verlet-Velocity Algorithm, A Dash of Langevin Dynamics:

Large-Scale Density Functional Calculations James E. Raynolds, College of Nanoscale Science and Engineering Lenore R. Mullin, College of Computing and.

Wave Nature of Light and Quantum Theory

Density Functional Theory And Time Dependent Density Functional Theory

Calculation of Molecular Structures and Properties Molecular structures and molecular properties by quantum chemical methods Dr. Vasile Chiş Biomedical.

BTRC for Macromolecular Modeling and Bioinformatics Beckman Institute, UIUC 1 Future Direction with NAMD David Hardy

Monte Carlo Methods: Basics

Computational Science jsusciencesimulation Principles of Scientific Simulation Spring Semester 2005 Geoffrey Fox Community.

Мэдээллийн Технологийн Сургууль Монгол Улсын Их Сургууль Some features of creating GRID structure for simulation of nanotransistors Bolormaa Dalanbayar,

The Nuts and Bolts of First-Principles Simulation Durham, 6th-13th December : DFT Plane Wave Pseudopotential versus Other Approaches CASTEP Developers’

Future role of DMR in Cyber Infrastructure D. Ceperley NCSA, University of Illinois Urbana-Champaign N.B. All views expressed are my own.

Chem 1140; Molecular Modeling Molecular Mechanics Semiempirical QM Modeling CaCHE.

2005 Materials Computation Center External Board Meeting The Materials Computation Center Duane D. Johnson and Richard M. Martin (PIs) Funded by NSF DMR.

Towards PPCC So Hirata Quantum Theory Project University of Florida Sanibel Symposium 2008, Parallel CC Workshop.

Computer Evolution and Computational Chemistry 胡維平國立中正大學化學暨生物化學系.

ChE 551 Lecture 23 Quantum Methods For Activation Barriers 1.

Model Chemistries Lecture CompChem 4 Chemistry 347 Hope College.

Molecular Dynamics simulations

Computational Aspects of Multi-scale Modeling Ahmed Sameh, Ananth Grama Computing Research Institute Purdue University.

 Advanced Accelerator Simulation Panagiotis Spentzouris Fermilab Computing Division (member of the SciDAC AST project)

Double Excitations and Conical Intersections in Time-Dependent Density Functional Theory Chaehyuk Ko, Benjamin G. Levine, Richard M. Martin, and Todd J.

COMPUTERS IN BIOLOGY Elizabeth Muros INTRO TO PERSONAL COMPUTING.

TURBOMOLE Lee woong jae.

Gerhard Klimeck High Performance Computing Group Software Development at Academia, Government Labs, Industry John Barker Agenda/Questions: How can the.

Introduction Application of parallel programming to the KAMM model

Ab initio photodynamics calculations on the Grid: approaches and applications Hans Lischka, Matthias Ruckenbauer, Wilfried Gansterer and Osvaldo Gervasi.

Chemistry 700 Lectures. Resources Grant and Richards, Foresman and Frisch, Exploring Chemistry with Electronic Structure Methods (Gaussian Inc., 1996)

Javier Junquera Introduction to atomistic simulation methods in condensed matter Alberto García Pablo Ordejón.

J.-N. Leboeuf V.K. Decyk R.E. Waltz J. Candy W. Dorland Z. Lin S. Parker Y. Chen W.M. Nevins B.I. Cohen A.M. Dimits D. Shumaker W.W. Lee S. Ethier J. Lewandowski.

Calculating Potential Energy Curves With Quantum Monte Carlo Andrew D Powell, Richard Dawes Department of Chemistry, Missouri University of Science and.

Electron Correlation Methods

Quantum Methods For Adsorption

Role of Theory Model and understand catalytic processes at the electronic/atomistic level. This involves proposing atomic structures, suggesting reaction.

Multiply Charged Ions Quantum Chemical Computations Trento, May 2002 Lecture 2.

Università di Perugia Enabling Grids for E-sciencE Status of and requirements for Computational Chemistry NA4 – SA1 Meeting – 6 th April.

Multiply Charged Ions Quantum Chemical Computations Trento, May 2002 Lecture 3.

Molecular quantum mechanics - electron has cartesian and spin coordinates one electron functions one electron functions - no spin operator in electronic.

Computational Science & Engineering Department CSE Computational Chemistry Group, 2007 GAMESS-UK Workshop An Introduction to the Fundamentals of Quantum.

Advanced methods of molecular dynamics 1.Monte Carlo methods 2.Free energy calculations 3.Ab initio molecular dynamics 4.Quantum molecular dynamics 5.Trajectory.

MOLECULAR DYNAMICS Supramolecular structures consisting of donor-acceptor (D-A) pairs have attracted considerable interest in recent years due to their.

EGEE is a project funded by the European Union under contract IST The CompChem Virtual Organization EGEE 07 Conference Budapest (HU)‏ October.

P.M.Dinh, Workshop ESNT, Jan. 23th 2006 P.M. Dinh, E. Suraud Laboratoire de Physique Théorique (Toulouse) P.G. Reinhard, F. Fehrer Institut für Theoretische.

Fermi National Accelerator Laboratory & Thomas Jefferson National Accelerator Facility SciDAC LQCD Software The Department of Energy (DOE) Office of Science.

Multicore Applications in Physics and Biochemical Research Hristo Iliev Faculty of Physics Sofia University “St. Kliment Ohridski” 3 rd Balkan Conference.

HPC Design of Ion Based Molecular Clusters A. Bende, C. Varodi, T. M. Di Palma INCDTIM – Istituto Motori-CNR, Napoli, Italy Romania-JINR cooperation framework.

Enabling Grids for E-sciencE University of Perugia Computational Chemistry status report EGAAP Meeting – 21 rst April 2005 Athens, Greece.

Molecular Modeling with

Condensed Matter Physics and Materials Science: David M

ab initio Chemistry ab initio QCD = flops  10 Mflops

Molecular Models.

Lattice Field Theory Research highlights of the NIC group

Statistical Mechanics and Multi-Scale Simulation Methods ChBE

Prof. Sanjay. V. Khare Department of Physics and Astronomy,

Welcome to The Workshop

Car Parrinello Molecular Dynamics

Presentation transcript:

S. Ray Thomas Müller John von Neumann Institute for Computing Central Institute for Applied Mathematics Research Centre Jülich D Jülich, Germany A Survey on Computational Science Activities at NIC

S. Ray speed tools for program development & analysis supercomputers & grids render scientific computer simulations more realistic ! optimum use of computational resources fast algorithms with low scaling order develop & improve algorithms with parallel scalability

S. Ray domain-specific research in key areas active (interdisciplinary) cooperation with developers and user groups (on-site & external) retain state-of-the-art competence & codes through long-term commitment Structure Computer Simulation in Science and Technology Computer Science Numerical & Stochastic Methods

S. Ray ab-initio molecular structure methods  1700 atoms (TURBOMOLE) accurate electron correlation methods < 50 atoms (COLUMBUS/MOLCAS) lattice quantum field theory 1 Hadron (HMC-OF) long-range Coulomb interactions 10 8 charges (PEPC) short-range interactions 10 8 atoms (DMMD) photo chemistry catalysis many-particle dynamics quantum chromodynamics Computer Simulations in Physics and Chemistry Quantum Computing

S. Ray Quantum Chemistry Software Packages ADF Amsterdam Density Functional Code DFT (STO basis), parallel CPMD/CP2KCar-Parinello Molecular Dynamics Code DFT, periodic boundary conditions, massiv-parallel COLUMBUS parallel MRCI code analytical gradients, non-adiabatic coupling DALTON DFT, Coupled Cluster (CCS, CCSD, CC2), MCSCF response theory, magnetic properties, parallel Gaussian03general purpose code, moderately parallel MOLCASprimarily CASSCF, CASPT2, parallel

S. Ray Quantum Chemistry Software Packages, cont. MOLPRO Coupled Cluster (CCSD, CCSDT) MRCI (internally contracted), MCSCF local correlation methods (LMP2, LCCSD(T)) TURBOMOLE HF, DFT, MP2, Coupled Cluster (CC2) analytical gradients & forces TDDFT (ground and excited states) fast integral evaluation (RI methods, MARIJ) parallel