University of Barcelona

Atomistic and Multiscale Computational Modelling in Physics, Chemistry and Biochemistry

Objectives and competences

Objectives

The main objective of the interuniversity master's degree in Atomistic and Multi-Scale Computational Modelling in Physics, Chemistry and Biochemistry is to provide the tools to model processes of chemical, physical or biochemical interest at various size or time scales, from the atomic scale to the mesoscale. To achieve this goal, students will acquire the knowledge in quantum and statistical mechanics necessary to understand the different families of methods and approaches available according to the spatial and temporal scale. Also, during the practical sessions of these studies, students will become familiar with the practical application of these techniques (using standard computer packages or developing specific applications) and with the computer and programming tools necessary to develop them.

Another objective of this master's degree is to provide the necessary training to be able to work in R&D&I research centres, both in the public and private sectors. The practical training offered in this master's degree in different fields of computation, programming and data processing constitutes a set of very versatile, general and practical knowledge of interest for many areas of technological development, such as the analysis and modelling of big data, technological management, consulting and audit, or the development of computer applications, among others.

Competences

  • Skills to deliver scientific presentations orally and in written form in the three languages used in the master's degree.
  • Capacity to consult and understand information from scientific literature and databases, and to analyse scientific and technical documents in English.
  • Ability to work in a coordinated manner in the preparation and development of a project.
  • Capacity to apply the acquired knowledge to problem-solving in new or relatively unknown environments.
  • Capacity for analysis, synthesis, global perspectives, and the application of knowledge to practical cases.
  • Ability to work in IT environments associated with the supercomputing employed in applications for atomistic and multiscale modelling.
  • Capacity to write in high-level programming languages and understand the basic concepts of parallelization and optimization of programs.
  • Capacity to write scripts to perform complex tasks involving different programs and operating system commands.
  • Understanding of the mathematical bases of the most common modelling methods and their computational numerical implementation.
  • Understanding of the different length and time scales in nature and the physico-mathematical formalism applied in each of them.
  • Understanding of the physical laws that govern the behaviour of physico-chemical systems relevant to balance (solids, fluids, solutions, surfaces, interfaces, macromolecules, colloids, biopolymers, nanoparticles, etc.) in conditions of balance.
  • Understanding of the physical laws that govern the behaviour of systems out of balance (relaxation processes, transport phenomena, chemical reactivity, reaction-diffusion processes, phase changes in physico-chemical and biochemical systems, metabolic processes, signal transduction, etc.)
  • Capacity to evaluate and select the length and time scales in which a phenomenon occurs, given a material, physical or chemical phenomenon or complex system to be modelled.
  • Capacity to evaluate and select the best simulation and modelling techniques to describe a phenomenon in terms of its spatial and temporal scale, given a particular material, physical or chemical phenomenon or complex system to be modelled.
  • Understanding of the limits of computational implementation for each methodology studied, and the ability to discern the most appropriate approach for each real case study.
  • Capacity to use different software packages to study the electronic structure of molecules and solids, as well as their transport properties and chemical reactivity.
  • Capacity to use different software packages to study the structure and properties of solids, fluids, solutions, macromolecules, biopolymers, surfaces, nanoparticles, interfaces and colloids.
  • Capacity to use the different software packages available that allow the application of different standard molecular modelling techniques.
  • Understanding of the concepts behind simulation techniques based on force fields and multiscale simulation techniques based on coarse-graining models.
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