Quantum Monte Carlo

Science  07 Feb 1986:
Vol. 231, Issue 4738, pp. 555-560
DOI: 10.1126/science.231.4738.555


An outline of a random walk computational method for solving the Schrödinger equation for many interacting particles is given, together with a survey of results achieved so far and of applications that remain to be explored. Monte Carlo simulations can be used to calculate accurately the bulk properties of the light elements hydrogen, helium, and lithium as well as the properties of the isolated atoms and of molecules made up from these elements. It is now possible to make reliable predictions of the behavior of these substances under experimentally difficult conditions, such as high pressure, and of properties that are difficult to measure experimentally, such as the momentum distribution in superfluid helium. For chemical systems, the stochastic method has a number of advantages over the widely used variational approach to determine ground-state properties, namely fast convergence to the exact result within objectively established error bounds.