Archives for Yi Yao's Homepage

Tue 15 June 2021 Performing Bader Analysis with FHI-aims code

Tue 11 April 2017 SCAN TM pseudopotentials

Mon 13 February 2017 tricubic interpolation

Mon 09 January 2017 molecular dynamics simulations by gromacs lammps cpmd cp2k cp.x qbox from scratch

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

Sat 20 December 2014 ase

Sat 20 December 2014 doing global optimization with minima hopping algorithm with cp2k

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

Thu 04 December 2014 lis write matrix

Thu 04 December 2014 combine arrays on different cores

Tue 02 December 2014 mdtraj

Tue 25 November 2014 dissipative particle dynamics of membrane from scratch

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 dissipative particle dynamics

Sat 22 November 2014 Install mpi4py on killdevil

Thu 20 November 2014 thermodynamics integration from scratch using cp2k

Tue 22 April 2014 calculate madelung constant by ewald method

Tue 22 April 2014 qmcpack - a qmc package

Sun 13 April 2014 My first Post