What is a good workshop that teaches simulations with ab initio?”
This workshop will bring together researchers with experience in developing ab initio quantum mechanical simulations and in applying it to biophysical problems. The goal is to achieve a mutual understanding of the capabilities of ab initio modeling and the relevant biological problems to which they may be applied. (REF URL http://www.democritos.it/events/biosys.php) The study of properties and of processes in materials, frequently hinges upon understanding phenomena which originate at the atomic level. In such cases the accurate description of the interactions between large numbers of atoms is critical and in turn requires the accurate description of the electrons which play a crucial role in the bonding of atoms into molecules, surfaces and solids. This can only be achieved by solving the equations of quantum mechanics. These equations are too complicated to solve exactly; however their solutions can be approxima
Computational science has become a crucial and integral part of science and engineering. Advanced algorithms and computer programs are in fact tools of the trade in fields as diverse as condensed matter physics, mineralogy, molecular biology, astronomy, chemical catalysis, biochemistry, geo-physics, climatology, semiconductor and nano-technology, meteorology, climatology, aircraft design and material science A common trait of some of the most exciting problems in these fields is that they can only be investigated with techniques that span different time and space scales and combine atomistic, molecular, meso, macro and continuum models. Such techniques represent a scientific challenge in themselves as, in most cases, theoretically sound “interfaces” between the different scales have yet to be developed. In addition to the purely scientific difficulties there are also technical factors that slow down, and in some cases prevent, progress, The naturally interdisciplinary approach to multi
