A Report on the First Summer School in Numerical Modeling & Computer-Based Simulation Techniques
 The School, organized by the Computational Physical Sciences Laboratory at the School of Physics, commenced its courses on Saturday 23 June and continued its activities until Saturday 11 August, i.e. for a period of 8 weeks, with attendance of one full day per week. The enthusiasm shown for the School went well beyond the expectation of its organizers. More than 82 students and research workers from various institutions and at different levels of specializations enrolled in the School and continuously attended its courses, held in open air at the Farmanieh Building. The composition of the attendees was 75% MSc level, 10% BSc level, 10% PhD level and 5% Post-doctoral level students and scientists. Four different formal courses, covering various aspects of computational modeling techniques, from quantum-mechanical-based to classical statistical-mechanical-based methods, for both particle-based and continuum-based systems, were offered. The formal courses were followed by practical course works in our newly-established computational laboratory which houses some of the most advanced state-of-the-art personal computers and computational and visualization software.
The formal teaching courses were supplemented by two special lectures by Dr Hossein Partovi, a Professor of Physics at the State University of California at Sancremento, on the very interesting topics of “Numerical Modelling of Chaos” and “ Quantum Computing”. These lectures, lasting some 2.5 hours each, were very well attended and exceptionally well-received by the attendees. Dr Partovi was a guest of the School of Physics from 28th July to 8th August. During his stay in Iran he gave several talks at other universities. As a result of his talk on “Quantum Computing” at the Summer School, a new initiative has been launched to set up a Quantum Computing Study Group which will meet regularly at the School of Physics and which will be in close contact with Dr Partovi. Our hope is that the incipient group will develop in the course of time and, with close collaboration with Dr Partovi, initiate a thriving research unit on Quantum Computing at IPM.
The four formal courses were conducted by Dr Esfarjani (Sharif University of Technology), Drs Abbasi and Kazemi Nejad (IPM), Dr Asgari (IPM) and Dr Rafii-Tabar (IPM).
Dr Esfarjani covered some of the state-of-art many-body quantum-mechanical techniques of current use in computational condensed matter physics and materials modelling at quantum scales where systems consisting of up to few hundred atoms can be studied from ab initio. His course included the following topics:

1)Quantum-Mechanical Many-Body Methods
  • Hartree-Fock Approximation
  • Density Functional Theory (DFT)
  • Use of DFT for Electronic Structure Calculations
  • Band Structure and Supercell Methods for Clusters
  • Use of Plane-Wave Pseudopotential Method Programme
Following the completion of his formal course, Dr Esfarjani took the students through the practical band-structure calculation using a software called WASP.

Dr Rafii-Tabar’s course consisted of the numerical modelling and computer-based simulation techniques based on the classical statistical mechanical theories and phenomenological inter-atomic potentials. These techniques are appropriate to modelling studies in computational condensed matter physics and materials modeling at nanoscopic scales, where systems consisting of up to a billion atoms can be modelled and their dynamic evolutions studied via both deterministic and stochastic (Langevin type) dynamics. Dr Rafii-Tabar’s course included the following topics:

2)Statistical-Mechanical-Based Modelling Techniques
  • Essential Concepts from Stat. Mech.
  • Deterministic Molecular Dynamics (MD) Techniques
  • Stochastic MD Techniques
  • Inter-Atomic Potentials
  • Computer-Based Simulation in Nano-Scale Modelling

Following the completion of the formal course of Dr Rafii-Tabar’s lectures, the students then proceeded to laboratory work using a computer code to simulate a problem in phase transition phenomena.

Drs Abbasi and Kazemi Nejad offered a joint course on the computational methods applied to such continuum system as a Plasma system. The School of Physics has a very active Plasma Physics research group, and the lecturers were in a very good position to teach some of the most advanced state-of-the-art modelling techniques of current use for Plasma systems. The course consisted of the following topics:

3)Computational Methods in Plasma Simulation
  • Particle in Cell Simulation
  • One Dimensional Fully Electromagnetic-Nonrelativistic Particle Model
  • One Dimensional Fully Electromagnetic-Relativistic Model
  • A Computational Fluid Model for Investigation of Plasma Waves and Instabilities
  • Finite Difference Methods in Solving Partial Differential Equations and the Stability Analysis
  • Numerical Solution of the Plasma-Fluid Equations

Following the completion of this course, Dr Kazemi Nejad also provided laboratory-based work for those interested in Plasma system modelling. The computational work was based on the code provided by Dr Kazemi himself.

The fourth course was presented by Dr Asgari on other topics in many-body theory not covered by Dr Esfarjani. These topics are in use in computational condensed matter physics, and to some extent in quantum chemistry. These techniques are appropriate to quantum-mechanical calculations of small systems consisting of up to few tens of atoms. The topics covered by Dr Asgari are as follows:

4)Further Many-Body Techniques
  • Linear Response Formalism
  • Random Phase Approximation (RPA)
  • Hypernated Chain Approximation
  • Extension of RPA and the STLS Model
  • Ladder Approximation

Following the conclusion of the School more than 40 attendees have expressed deep interest to be associated with the research activities of the Computational Physical Sciences Laboratory. Some research topics have been proposed by the Head of the Laboratory for those interested in further work. The plan is to organize them into research/study groups under the general direction of the School of Physics.
To sum up: The School was the first of its kind in Iran. Although the number of attendees well exceeded our initial expectations, however, on a second thought we were not surprised by this enthusiasm. The field of computational modelling has emerged as the Third Branch of research and has penetrated all aspects and fields of traditional sciences, from physics to biology and from engineering to mathematics. IPM is in a unique position to act as the standard bearer for this field in Iran. The setting up of our Laboratory is the first stage in this direction. With further training of young graduate and post-graduate students in this field, coupled with practical training we will be able to lay the roots of this field firmly in our higher and research institutions in Iran.

H. Rafii-Tabar
Sep. 8, 2001

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