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- W3100876171 abstract "The stationary interatomic force constant (IFC) matrix method proposed by Calandra et al. [Phys. Rev. B 82, 165111 (2010)] is extended to the ultrasoft pseudopotential method. A key ingredient of the method is the stationary property of the IFC matrix with respect to the first-order charge density. We derive the stationary IFC expression with ultrasoft pseudopotentials, which permits accurate and efficient Brillouin-zone sampling in the phonon calculation with the computational effort considerably smaller than the linear-response calculation, particularly for the systems containing an atom with localized orbitals such as first-row elements and transition metals. The method is applied for vanadium to validate the formulation." @default.
- W3100876171 created "2020-11-23" @default.
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- W3100876171 date "2020-11-18" @default.
- W3100876171 modified "2023-09-25" @default.
- W3100876171 title "Stationary interatomic force constant matrix method with ultrasoft pseudopotentials" @default.
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- W3100876171 doi "https://doi.org/10.1103/physrevb.102.174313" @default.
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