iData_vDOS/thermochemistry: compute thermodynamic quantities for 1D vDOS data sets.
compute thermodynamics quantities from the vibrational density of states.
vDOS -> S, U, F, Cv
The input 1D data set should be e.g. a vDOS, with axis energy in [meV].
The function returns an array of iData objects:
entropy S [eV/K/cell]
internal_energy U [eV/cell]
helmholtz_energy F [eV/cell]
heat_capacity at constant volume Cv [eV/K/cell]
syntax:
t = thermochemistry(g)
t = thermochemistry(g, Tmin:Tmax)
input:
g: a 1D vDOS data set [Energy] (iData_vDOS)
T: temperature range. When not given, T=1:500 [K]
options: can be 'plot' to display the results.
The 'newplot' option does the same but opens a new figure instead of
re-using an existing one.
output:
t: structure with [S U F Cv ]
fig: figure handle
Reference: https://wiki.fysik.dtu.dk/ase/ase/thermochemistry/thermochemistry.html#background
D.A. McQuarrie. Statistical Mechanics. University Science Books, 2000.