Pescan

Software · Thu Jun 05 00:00:00 EDT 2008

DOI:https://doi.org/10.11578/dc.20210416.25· OSTI ID:1252966 · Code ID:54658

Wang, Lin-Wang; Marques, Osni; Canning, Andrew

The software calculates the interior eigenstates of a nanosystem with a given Hamiltonian. This is used for nonselfconsistent calculations of electron and hole states for large (a few thousands to hundreds of thousands of atoms) nanostructures. The electron wave function is represented by a planewave basis set. FFT is used to transform the wavefunction from reciprocal space to real space to be applied to the potential. Nonlocal pseudopotentlals are used in the Hamiltonian and spin-orbit interactions are included. One primary approach to calculate the interior eigenstates in the code is to use the folded spectrum method. Several numerical algorithms are implemented in this package, including the conjugated gradient method, the Jacobi-Davidson method, and the LOPCG method. The user can select different algorithms based on their particular problem and number of wavefunctions needed to be solved.

• Short Name / Acronym: PESCAN
• Project Type: Open Source, No Publicly Available Repository
• Site Accession Number: 4282; LBNL CR-2517
• Software Type: Scientific
• License(s): Other
• Programming Language(s): Fortran 90 and C
• Research Organization: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE

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  Primary Award/Contract Number:

  AC02-05CH11231
• DOE Contract Number: AC02-05CH11231
• Code ID: 54658
• OSTI ID: 1252966
• Country of Origin: United States