Formulation of the Linear Response Theory in Relativistic LAPW Method. Calculation of Forces in Alpha-Pu

Kutepov, A L

Lawrence Livermore National Laboratory

关键词: Calculation Methods;    73 Nuclear Physics And Radiation Physics;    Plutonium;    Mathematical Models;    Phonons;   

DOI  :  10.2172/15013610
RP-ID  :  UCRL-TR-201780
RP-ID  :  W-7405-ENG-48
RP-ID  :  15013610

美国|英语

来源: UNT Digital Library

【 摘 要 】

Linear-response (LR) theory in combination with the first-principles band structure codes allows to calculate phonons in an efficient way. In this report a formalism which enables us to apply LR theory within an all-electron framework utilizing the relativistic full-potential linearized augmented plane-wave (RFLAPW) method is presented. As first part, the equations for the calculations of the atomic forces are given and they are used for the calculation of forces in {alpha}-Pu. As a second step, a complete set of formulaes for the dynamic matrices calculation is presented.