Microhartree precision in density functional theory calculations

Article

关键词: GENERALIZED GRADIENT APPROXIMATION;    PLANE-WAVE METHOD;    ELASTIC-CONSTANTS;    CORRELATION-ENERGY;    ROOM-TEMPERATURE;    ELECTRON-GAS;    BASIS-SETS;    IRON;    ENTHALPIES;    CRYSTALS;   

DOI  :  10.1103/PhysRevB.97.161105

来源: SCIE

【 摘 要 】

To address ultimate precision in density functional theory calculations we employ the full-potential linearized augmented plane-wave + local-orbital (LAPW + lo) method and justify its usage as a benchmark method. LAPW + lo and two completely unrelated numerical approaches, the multiresolution analysis (MRA) and the linear combination of atomic orbitals, yield total energies of atoms with mean deviations of 0.9 and 0.2 mu Ha, respectively. Spectacular agreement with the MRA is reached also for total and atomization energies of the G2-1 set consisting of 55 molecules. With the example of a iron we demonstrate the capability of LAPW + lo to reach mu Ha/atom precision also for periodic systems, which allows also for the distinction between the numerical precision and the accuracy of a given functional.

【 授权许可】

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