Introduction to the Variational Monte Carlo Method in Quantum Chemistry and Physics

摘要: Variational Monte Carlo (VMC) methods are a powerful set of quantum (QMC) that may not only be used to determine the variational energy fully parameterized wave function, but optimize functions as well. Because they can provide highly accurate trial for more advanced at comparatively low cost, viewed foundation upon which modern built. In this chapter, I basic introduction VMC intended beginning graduate students and workers in fields physics chemistry unfamiliar with topic. begin general then describe how fit into larger context. given function subsequently detail algorithm modified functions. After illustrating number algorithms work, elucidate two most important methods—the Linear Stochastic Reconfiguration methods—work. To context, present few recent, novel applications problems physics, including Hubbard model, excited state chemistry, calculation atomization energies. end discussion possible future directions algorithms.