Challenges for first-principles molecular simulations
Prof. Dr. Roberto Car
(Princeton University, USA)
15.07.2009
Although the basic physical laws that govern molecular phenomena are known, implementing the equations that describe the dynamics of matter at the molecular scale faces considerable challenges that are ultimately related to what may be called the exponential barrier of quantum mechanics. In this talk I will review this issue in the context of simulations in which the quantum character of the nuclei is important in addition to that of the electrons.