Students in physics or chemistry normally have a solid theoretical background, but almost no experience with computer simulations. With the present activity we aim at providing a comprehensive introduction to atomistic simulations without any prerequisite and at highlighting the importance of computer simulations in understanding the behavior of real molecules and materials.
CECAM IT-SIDE node has successfully run for a number of years the Summer School on Atomistic Simulation Techniques for Material Science, Nanotechnology, and Biophysics covering Classical and Quantum Simulations in a three-week long format.
Since last year we decided --- in order to better cover the wide range of topics --- to split the school in two parts, one devoted to classical methods and the other one to quantum mechanics related algorithms.
In 2016 a two week School was devoted to classical simulations.
Thus, in 2017 the School will be entirely focused on quantum mechanics and in particular will be devoted to molecular properties of materials, chemical- and bio-molecules.
The purpose of the School will be threefold: (i) providing students with a basic but detailed overview of the theoretical foundations and numerical methods of quantum mechanical (QM) simulations of molecular and extended systems; (ii) training them to solve quantum mechanical problems in practice, either implementing simple numerical codes from scratch or using existing QM codes for selected applications; (ii) giving an overview of the domains of current interesting research problems in material and biochemical science.
At the end of the school the students should have a clear idea of the importance of quantum mechanical molecular simulations; they should be aware of the problems that are still open and are at the center of current research efforts and should have the capability of developing their own simple code for performing a simulation or an analysis.
The School, as in 2016, will be two week long.
An initial pre-school (from Wednesday to Friday) opportunity, devoted to an introduction to numerical methods, will be offered the week preceding the Summer School: this is not mandatory but highly recommended to those who are not familiar with simple concepts of computations.
A detailed list of the topics covered in the School an pres-school is given below.
WEEK 0 (pre-school): Introduction to numerical methods
Introduction to Fortran 90 and C++
Introduction to AWK and Phyton
Numerical integration and differentiation
WEEK 1: Quantum Mechanics in extended systems
Geometrical description of solids and Bloch theorem.
Density Functional Theory and Plane-Wave Pseudo Potential method
Electronic Band Structure
Forces/Stress and Structural Relaxation
Density Functional Perturbation Theory and Dynamical properties
WEEK 2: Quantum Chemistry
Introduction to Quantum Chemistry
Electronic Structure of Atoms and Molecules
Hartree-Fock, Post Hartree-Fock and DFT
Practical sessions programming of selected subroutine of DFT codes and selected examples of small systems QM and QM/MM calculations
Introduction to current research efforts in the chemical and biochemical field
Interested applicants should apply directly through the form available at the school web site: