Tue 11 April 2017 SCAN TM pseudopotentials
Tue 15 June 2021 Performing Bader Analysis with FHI-aims code
Wed 13 May 2015 bash loop template
Thu 07 May 2015 cube file
Mon 09 March 2015 constrained Density Functional Theory with cp2k
Mon 09 March 2015 crystal code with lc-blyp functional
Tue 20 January 2015 generate initial structure by packmol
Tue 13 January 2015 using gaussian do ccsd calculation
Wed 24 December 2014 simple awk and sed
Thu 04 December 2014 lis write matrix
Thu 04 December 2014 combine arrays on different cores
Mon 09 January 2017 molecular dynamics simulations by gromacs lammps cpmd cp2k cp.x qbox from scratch
Sat 20 December 2014 doing global optimization with minima hopping algorithm with cp2k
Tue 25 November 2014 dissipative particle dynamics of membrane from scratch
Sat 22 November 2014 dissipative particle dynamics
Thu 20 November 2014 thermodynamics integration from scratch using cp2k
Tue 22 April 2014 calculate madelung constant by ewald method
Mon 13 February 2017 tricubic interpolation
Sat 20 December 2014 ase
Mon 15 December 2014 using horton do esp charge analysis
Tue 09 December 2014 using horton do hirshfeld charge analysis
Tue 09 December 2014 horton
Tue 02 December 2014 mdtraj
Mon 24 November 2014 using ipython notebook remotely over an ssh tunnel
Sun 23 November 2014 anaconda
Sun 23 November 2014 numba
Sat 22 November 2014 Install mpi4py on killdevil
Sun 13 April 2014 My first Post
Tue 22 April 2014 qmcpack - a qmc package