Jastrow correlation factor for periodic systems

Article

关键词: QUANTUM MONTE-CARLO;    WAVE-FUNCTIONS;    ELECTRON-GAS;    GROUND-STATE;    MINIMIZATION TECHNIQUES;    ENERGY;    SOLIDS;   

DOI  :  10.1103/PhysRevB.94.035157

来源: SCIE

【 摘 要 】

We propose a Jastrow factor for electron-electron correlations that interpolates between the radial symmetry of the Coulomb interaction at short interparticle distance and the space-group symmetry of the simulation cell at large separation. The proposed Jastrow factor captures comparable levels of the correlation energy to current formalisms, is 40% quicker to evaluate, and offers benefits in ease of use, as we demonstrate in quantum Monte Carlo simulations.

【 授权许可】

Free