High Accuracy Transition Metal Effective Cores for the Many-Body Diffusion Monte Carlo Method

Scientific Achievement: We have developed chemically accurate pseudo-Hamiltonians for correlated elements that overcome localization errors in diffusion Monte Carlo (DMC).

Significance and Impact: This approach offers a systematic improvement in the accuracy of many body calculations of correlated quantum materials with DMC since only fixed-node errors remain outstanding.

DOI: 10.1021/acs.jctc.1c00992