Comment on “About the calculation of exchange coupling constants using density-functional theory: The role of the self-interaction
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Comment on “About the calculation of exchange coupling constants using density-functional theory: The role of the self-interaction error”
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Elastic constants and their variation by pressure in the cubic PbTiO3 compound using IRelast computational package within the density functional theory
p.p1 {margin: 0.0px 0.0px 0.0px 0.0px; text-align: justify; font: 12.0px 'Times New Roman'} span.s1 {font: 12.0px 'B Nazanin'} p.p1 {margin: 0.0px 0.0px 0.0px 0.0px; text-align: justify; font: 12.0px 'Times New Roman'} span.s1 {font: 12.0px 'B Nazanin'} In this paper, we study the structural and electronic properties of the cubic PbTiO3 compound by using the density functional the...
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متن کاملAbout the calculation of exchange coupling constants using density-functional theory: the role of the self-interaction error.
The effect of the correction of the self-interaction error on the calculation of exchange coupling constants with methods based on density-functional theory has been tested in simple model systems. The inclusion of the self-interaction correction cancels the nondynamical correlation energy contributions simulated by the commonly used functionals. Hence, such correction should be important in th...
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