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Practical calculations of ultranonlocality in semiconductors and simple metals using standard electronic structure codes

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Code and data for


Step-by-step toward understanding ultranonlocality: Wavevector and frequency dependence of exchange-correlation model kernels

Maintainers:

Aaron Kaplan ([email protected]) and Niraj Nepal

Directories:

code contains all analysis code needed for VASP. To extract the charge density from CHGCAR, https://gitlab.com/dhamil/vasp-utilities was used with options: python3 main.py -dens -full

metal_data contains jellium data and pseudopotential perturbative data for Na and Al

Si contains VASP data for Si, and C contains VASP data for for C. For copyright reasons, POTCAR files cannot be included. The pseudopotentials used were PAW_PBE Si 05Jan2001 PAW_PBE C 08Apr2002

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Practical calculations of ultranonlocality in semiconductors and simple metals using standard electronic structure codes

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