Modified Codes and Notes
1. OpenMX:
Installation of OpenMX-3.8.5 / OpenMX-3.9.2 / OpenMX-3.9.9 in Ubuntu-18.04/20.04/22.04:
Install intel-mkl / intel-mpi-* from Intel official websites or MKL library from APT repository
Born Effective Charge Tensor (v3.8.3).
Optical properties (v3.8.5-2019.12.02)
Fig 1: Dielectric function of Si Crystal. (η=0.05 eV) [1]
Input files: (1) k30x30x30, (2) k50x50x50, and (3) k100x100x100. (spin=off)
DF files: (1) k30x30x30, (2) k50x50x50, and (3) k100x100x100. (spin=off)
Fig 2: Optical conductivity of Si Crystal. (η=0.05 eV)
CD files: (1) k30x30x30, (2) k50x50x50, and (3) k100x100x100. (spin=off)
Fig 3: Dielectric function of Si Crystal. (k=100x100x100, η=0.05 eV)
Input files: (1) spinoff, (2) spinon, and (3) noncollinear.
DF files: (1) spinoff, (2) spinon, and (3) noncollinear.
Fig 5: The optical conductivity (xx) of Fe (bcc) with η=0.05 eV. [1,2]
Input files: (1) k50x50x50, (2) k100x100x100, and (3) k150x150x150.
Fig 6: The optical conductivity (xy) of Fe (bcc) with η=0.05 eV. [1,2]
CD files: (1) k50x50x50, (2) k100x100x100, and (3) k150x150x150.
Fig 8: The intraband and interband transitions of optical conductivity in a single graphene with shifted ChemP 0.4 eV, T=300 K, and η=0.02 eV ( gnuplot file ).
Fig. 9: Dielectric function ε((xx+yy+zz/3)(ω)) of Au crystal (DFT+U, U=2.0 eV for 1st d orbital, non-collinear) in comparison with experimental data.
References:
[1] C.-C. Lee, Y.-T. Lee, M. Fukuda, T. Ozaki, Phys. Rev. B, 98 (11), 115115 (2018). [ Link ]
[2] Y.-T. Lee, "Dielectric Function and Optical Conductivity", Technical note in OpenMX, (2019). [ Link , updated ]
[3] Y.-T. Lee, C.-C. Lee, M. Fukuda, T. Ozaki, Phys. Rev. B, 102 (7), 075143 (2020). [ Link , arXiv:2006.15894v2 ]
My Codes for Learning
2. Extended Hückel with Slater-type orbitals (v1.0) in fortran
3. (1) MPI examples in C, (2) MPI examples in Cuda C, (3) Installation of Cuda C in Ubuntu.
4. Simple GW program with STO-3G for 1s orbital in Java (with Jama-1.03.jar and my math library)
Example: Input . Library: JAMA for diagonalization.
5. Others