I am a Vibrational spectroscopist. I am working with computational vibrational analysis using Gaussian 09 program. Anybody there kindly let me know what is density of states and how to calculate Total density of states, Partial density of states and how to interpret them. If any books or websites or blogs available kindly suggest them.
Thank you all.
You can find this information in any book of statistical physics. See Landau , Huang for example. The density of states is the number of states per unit volume you have in a given interval of energy.
A simple example is the density of states for a particle in a cubic box (see attachment).
For an harmonic oscillator it should be proportional to 1/hv.
I hope it helps
Density of states (DOS) file is not provided by G09 program. you can extract DOS data from output file by using a simple software called "gausssum". This program is free to use. You can download this from it's website:
www.gausssum.sourceforge.net/
For more details also see the following link from researchgate:
http://www.researchgate.net/post/How_can_I_calculate_the_density_of_state_by_Gaussian_09
you can extract DOS data or Partial density of states from output file by using a simple software called "gausssum". This program is free to use.
I recomend you the same thing of gianpiero told, you can find pedagogical definitions about the density of states in an book of statistical physics, I recomend you the Statistical Physics, Kittel. In this book there are some examples about this concept and how you can calculate the density of states of some systems in different dimensions :) :) Landau is another good reference, but for me Kittel is easier than Landau for understanding :)
As you know, the distribution of energy among particles depends in part upon how many available states are there in a given energy interval. This density of states " or statistical weight as in situations where the available states are discrete" is a function of energy which gives the number of states per unit volume in an energy interval.
Thank you all for your valuable suggestion and I started using gauss sum and also refering some statistical mechanics book.
- Badges
- Science topic