Wave functions for quantum Monte Carlo calculations in solids: Orbitals from density functional theory with hybrid exchange-correlation functionals

Article

关键词: ELECTRONIC-STRUCTURE;    PSEUDOPOTENTIALS;    TRANSITION;    MOLECULES;    SIMULATIONS;    SYSTEMS;    FIELD;    FEO;    MNO;    NIO;   

DOI  :  10.1103/PhysRevB.82.115108

来源: SCIE

【 摘 要 】

We investigate how the fixed-node diffusion Monte Carlo energy of solids depends on single-particle orbitals used in Slater-Jastrow wave functions. We demonstrate that the dependence can be significant, in particular in the case of 3d transition-metal compounds, which we adopt as examples. We illustrate how exchange-correlation functionals with variable exact-exchange component can be exploited to reduce the fixed-node errors. On the basis of these results we argue that the fixed-node quantum Monte Carlo provides a variational approach for optimization of effective single-particle Hamiltonians with parameters.

【 授权许可】

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