Dear group, 
As an engineering researcher with great lack in understanding the ab initio 
calculations, I have basically believed that the first-principle calculation 
results demonatrate rather "ideal" values presumably obtained at "0 K" and they 
need to be adjusted by proper mathematical models formulated as a function of 
temperature for reachiing the more practical values at non-0 K values. 
However, in many pieces of literature, they are trying to compare the ab initio 
calculation results and the measurement results at non-0 K, particularly at 
room temperature. 
I'm wondering what sort of foundation is required for believing that the 
simulation results can be treated as those obtained at 300 K. In other words, 
what models or equations can be adopted for taking the exact band structures 
and related parameters (Eg, effective mass, etc.) in hand in performing the 
first-principle simulations? 
It will be appreciated if you fix my fault and share some wisdom. Many thanks. 
- Sincerely, Seongjae. 
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