Locality Error Free Pseudopotentials of 3rd Row Elements for the Quantum Monte Carlo Method

The quantum diffusion Monte Carlo (DMC) method is a highly reliable ab initio method for accurate treatment of electron correlation. This method holds significant promise for practical applications involving realistic systems. In such calculations, the use of pseudopotentials is practically unavoidable. However, in DMC calculations using pseudopotentials, a bias known as the locality error arises. This bias is considered an “uncontrollable bias", and its solution has been the subject of longstanding discussions.

We have developed L2 pseudopotentials based on pseudo-Hamiltonian methods as a strategy to avoid locality errors. In this presentation, I will discuss the performance of this method for third-row elements.