Improving the efficiency of FP-LAPW calculations
نویسندگان
چکیده
منابع مشابه
Improving the Efficiency of FP-LAPW Calculations
The full-potential linearized augmented-plane wave (FP-LAPW) method is well known to enable most accurate calculations of the electronic structure and magnetic properties of crystals and surfaces. The implementation of atomic forces has greatly increased its applicability, but it is still generally believed that FP-LAPW calculations require substantial higher computational effort compared to th...
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ژورنال
عنوان ژورنال: Computer Physics Communications
سال: 2000
ISSN: 0010-4655
DOI: 10.1016/s0010-4655(99)00495-6