Much more about QMC here
Quantum Monte Carlo methods are powerful probabilistic approaches for computing quantum averages of a N-body quantum system described by a Schrödinger equation. Many QMC variants known under various acronyms exist in the literature. We propose here to classify them as follows:
- Zero-temperature (T=O) and Finite-temperature (T diff 0) QMC methods
- QMC defined in continuous or discrete (lattice) configuration space
- QMC for Boltzmanon, Fermion, or Boson particles.
In what follows a self-contained presentation of QMC is proposed. We shall concentrate on the T=0 QMC approaches defined in a continuous space corresponding to electronic structure theory conditions.
In order to make easier the presentation, we shall first consider the case of a one-dimensional system defined in a continuous space and no particular statistics. Second, we shall say a few words about the generalization to arbitrary number d of dimensions (actually, d=3N where N is the number of electrons). Remark that it is a nice aspect of the vast majority of Monte Carlo methods that such a generalization does not bring additional difficulties. Finally, we shall consider how to introduce into QMC the specific constraints due to the Pauli principle.
I. T=0 QMC for a continuous one-dimensional system with no specific symmetry constraints