Nonequilibrium techniques for the calculation of free energies using molecular simulation | Seminário DFMT

In this talk we discuss the application of nonequilibrium simulation methods toward the calculation of free energies of classical systems in thermal equilibrium using molecular simulation techniques. In particular, we address close-to-equilibrium processes for which linear-response theory is adequate and discuss a variety of approaches that allow the computation of thermodynamic coexistence conditions between different condensed-matterphases.