Yung Ting Lee - Codes and Notes

Modified Codes and Notes

1. OpenMX:

1. Installation of OpenMX-3.8.5 / OpenMX-3.9.2 / OpenMX-3.9.9 in Ubuntu-18.04/20.04/22.04/24.04:
  - FFTW-3.3.10
  - OpenMPI-4.0.1 , OpenMPI-4.1.1 , OpenMPI-4.1.5
  - LAPACK / ScaLAPACK
  - OpenMX-3.8.5 , OpenMX-3.9.2 , OpenMX-3.9.9
  - Install intel-mkl / intel-mpi-* from Intel official websites or MKL library from APT repository
2. Born Effective Charge Tensor (v3.8.3).
3. Optical properties (v3.8.5-2019.12.02)
  - Optical conductivity and dielectric function [1,2]
  - Partial optical conductivity and dielectric function in a band structure. [3]
  - Unfolding optical transition weights for large-scale LCAO electronic structure calculations. [3]

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 4: The dielectric function of VO2 (Rutile phase, η=0.05 eV, interband). [1,2]

Input files: (1) k8x8x8, (2) k32x32x32, (3) k48x48x48.

DF files: (1) k8x8x8, (2) k32x32x32, (3) k48x48x48.

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 7: The real and imaginary parts of optical conductivity of graphene at 300 K (η=0.05 eV, interband transitions).

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 ).

Notes:

[1] Reference files for intra and interband transitions

[2] To include intraband transitions, remove the 720th line in Calc_optical.c. 720th // if (dfd_x_kw==0.0) continue;

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