Generalized Pairing Wave Functions and Nodal Properties for Electronic Structure Quantum Monte Carlo

Understand

The quantum Monte Carlo (QMC) is one of the most promising many-body electronic structure approaches.

• It employs stochastic techniques for solving the stationary Schr\" odinger equation and for evaluation of expectation values.
• The key advantage of QMC is its capability to use the explicitly correlated wave functions, which allow the study of many-body effects beyond the reach of mean-field methods.
• The most important limit on QMC accuracy is the fixed-node approximation, which comes from necessity to circumvent the fermion sign problem.