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Relativistic effects Date: 2013/10/28 17:43 Name: Cristian Morari   <cristim@itim-cj.ro> Dear all, I'm interested in the relativistic effects in OpenMX. In the Chapter 30 of the manual I found a short description of how to use them (scalar/fully relativist etc). If I understand correctly, the relativistic effects are computed only for the core electrons (i.e. by using relativistic pseudopotentials). Is this the case or I'm wrong? There is a way to take into account the relativistic effects for the valence electrons for my calculations? Best regards, Cristi

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Re: Relativistic effects ( No.1 ) Date: 2013/10/31 13:31 Name: T. Ozaki Hi, The relativistic pseudopotentials include all the relativistic effects not only for core electrons but also valence electrons. Although the Schroedinger equation is solved with the relativistic pseudopotentials for calculations of molecules and bulks, most of the relativistic effects are included through the relativistic pseudopotentials. The remaining relativistic effect which is missed by the use of the Schroedinger equation is minor in fact. Regards, TO Re: Relativistic effects ( No.2 ) Date: 2013/11/01 19:39 Name: Cristian Morari  <cristim@itim-cj.ro> Hi, and thanks for the answer, this is a really good news for me! Best regards, Cristi

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