An auxiliary-field quantum Monte Carlo study of the chromium dimer

作者：Purwanto Wirawan^*; Zhang Shiwei; Krakauer Henry

来源：Journal of Chemical Physics, 2015, 142(6): 064302.

DOI：10.1063/1.4906829

The chromium dimer (Cr-2) presents an outstanding challenge for many-body electronic structure methods. Its complicated nature of binding, with a formal sextuple bond and an unusual potential energy curve (PEC), is emblematic of the competing tendencies and delicate balance found in many strongly correlated materials. We present an accurate calculation of the PEC and ground state properties of Cr-2, using the auxiliary-field quantum Monte Carlo (AFQMC) method. Unconstrained, exact AFQMC calculations are first carried out for a medium-sized but realistic basis set. Elimination of the remaining finite-basis errors and extrapolation to the complete basis set limit are then achieved with a combination of phaseless and exact AFQMC calculations. Final results for the PEC and spectroscopic constants are in excellent agreement with experiment.

• 出版日期2015-2-14