Fixed-node diffusion Monte Carlo method for lithium systems

Article

关键词: CLUSTERS LI-N;    ELECTRONIC-STRUCTURE;    CONFIGURATION-INTERACTION;    BINDING-ENERGIES;    METAL-CLUSTERS;    WAVE-FUNCTIONS;    GROUND-STATE;    DENSITY;    GEOMETRY;    ERRORS;   

DOI  :  10.1103/PhysRevB.92.045122

来源: SCIE

【 摘 要 】

We study lithium systems over a range of a number of atoms, specifically atomic anion, dimer, metallic cluster, and body-centered-cubic crystal, using the fixed-node diffusion Monte Carlo method. The focus is on analysis of the fixed-node errors of each system, and for that purpose we test several orbital sets in order to provide the most accurate nodal hypersurfaces. The calculations include both core and valence electrons in order to avoid any possible impact by pseudopotentials. To quantify the fixed-node errors, we compare our results to other highly accurate calculations, and wherever available, to experimental observations. The results for these Li systems show that the fixed-node diffusion Monte Carlo method achieves accurate total energies, recovers 96-99% of the correlation energy, and estimates binding energies with errors bounded by 0.1 eV/at.

【 授权许可】

Free