Phys. Rev. Lett. paper accepted

Fractional Charge by Fixed-Node Diffusion Monte Carlo Method (APS) Matej Ditte; Matúš Dubecký Abstract Fixed-node diffusion Monte Carlo (FNDMC) method is a stochastic quantum many-body approach that has a great potential in electronic structure theory. We examine how FNDMC total energy E(N) satisfies exact constraints, linearity and derivative discontinuity, versus fractional electron number N, if…