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Keisuke Hatada Dipartimento di Fisica, Universit à Camerino

Problematics for a general interface between electronic structure codes and multiple scattering codes. Keisuke Hatada Dipartimento di Fisica, Universit à Camerino. Electronic structure codes. Widely used methods and codes KKR(SPR-KKR) FLAPW (WIEN2k) Pseudo potential (VASP, Abinit)

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Keisuke Hatada Dipartimento di Fisica, Universit à Camerino

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  1. Problematics for a general interface between electronic structure codes and multiple scattering codes Keisuke Hatada Dipartimento di Fisica, UniversitàCamerino

  2. Electronic structure codes Widely used methods and codes • KKR(SPR-KKR) • FLAPW (WIEN2k) • Pseudo potential (VASP, Abinit) • Quantum Chemistry (Gaussian, ADF) • ….

  3. Two main issues for application of these methods, • Construction of WF or charge density and potential • Creation of core hole (Exicted state)

  4. WF/charge density • Which kind of basis sets? atomic orbital, plane waves, numerical, some functions (Wanier,wavelet,etc.) In principle, we can construct WF/charge density from coefficients and basis functions

  5. Problem is Pseudo potential method. In interstitial region, real WF and potential. In atomic region pseudo WF and potential.

  6. Treatment for pseudo stuff • Find a real WF in radial mesh with multipoles VASP (Kruger, Natoli, Hatada) interpolate in radial mesh for all multipoles, for interstitial region just 3d interpolation in Cartesian grid (Abinit; Sipr,Vackar )

  7. For the pseudo potential • It is not standard to have real potential in atomic region with radial mesh. Also, Coulomb and XC part must be separated. => XC potential for electronic structure code is only for ground state, energy constant like Xα potential. We need to use energy dependent complex optical potential.

  8. Poisson equation solver • For VASP, Natoli and Kruger made a code for solving Poisson equation inside atomic region which have the boundary condition of each surface of sphere mach to the solution of interstitial region. => integrated into FPMS

  9. With core hole • Pseudo potential, what can we do in reality? It seems rather abnormal way of usage code. Does someone know it? • For Quantum chemistry codes, people make sometimes half core hole. How do we do?

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