Methods development

Parallerization of TDAP with MPI library

Parallelization of the real-time TDDFT code

A SIESTA based TDDFT-MD code was parallelized by myself with Message Passing Interface (MPI) in Fortran.

1). Replace LAPACK Library with ScaLAPACK Library

2). Distribute arrays to each node

3). Transfer variables (such as charge density) between nodes with MPI library

XAS calculation with OpenMolcas

The RASSI module is revised to perform XAS calculation in OpenMolcas correctly.

Hybrid functional calculation with MBXAS

The code enables the XAS/XES simulation with hybrid functional. One Fortran code is implemented to read the Quantum Espresso output file and generate necessary files for MBXAS code. MBXAS code is also revised to read the hybrid functional wavefunction and perform the XAS/XES simulations.

FMS90 interface with MOLCAS

An interface was implemented in FMS90 code. The interface generates input files and parse the output for OpenMolcas to enable spin-orbit coupling calculation with FMS90 code.

A code (written in Matlab) to calculate the band structure of periodic systems with tight-binding approximation.


A code (written in Fortran) to calculate the space group irreducible representation of VASP wavefunction.