Questions tagged [temperature]

For questions about the concept of temperature in molecular or materials modeling, or about applications in which temperature plays an important role.

Filter by
Sorted by
Tagged with
9 votes
2 answers
108 views

How to calculate temperature dependent phonon band structure in VASP

I want to calculate phonon band structure using VASP for a double perovskite $\ce{A2BB'X6}$. Most of the perovskites are well known for dynamical instability at $\pu{0K}$ but show a dynamically stable ...
user avatar
  • 1,643
9 votes
1 answer
90 views

In which theoretical framework does the size of an atom depend on the temperature of the gas (Bose-Einstein condensates)

In order to pose the question, I reproduce an excerpt from this Physics.SE question, about the size of atoms in a Bose-Einstein condensate (BEC): Heisenberg's uncertainty principle in frames of ...
user avatar
  • 593
9 votes
1 answer
104 views

Reaction rate estimation for relatively complex reactions

I am looking for a summary of your favorite methods to estimate a reaction rate constant for a “complex” polyatomic reaction (requiring a cell of ~100 atoms) from ab initio methods (the one I have in ...
user avatar
10 votes
2 answers
209 views

Temperature effect on elastic constant using VASP

I want to incorporate the temperature effect on elastic constant (EC) of a system using VASP. From literature, there are two ways which can be used to get the temperature effect on EC i) ab initio ...
user avatar
9 votes
1 answer
176 views

Is there an upper limit of temperature after which the quasi-harmonic approximation (QHA) fails?

I can't seem to articulate what made me ask this question but it sprang up when I asked: What does it mean to say a material is 'anharmonic'?. I've heard before that the electronic entropy ...
user avatar
17 votes
2 answers
631 views

On the nature of zero-point energy (ZPE)

The harmonic approximation gives a non-zero kinetic energy at 0 K for which Heisenberg's uncertainty principle is used as an explanation. A particle at 0 K couldn't be stationary because that would ...
user avatar
12 votes
2 answers
215 views

Converting adsorption binding energy to absolute temperature

The binding interaction energy during the adsorption of system B on system A can give an idea if the interaction is favorable (negative value) or unfavorable (positive value). Also, the absolute value ...
user avatar
  • 19k
17 votes
2 answers
145 views

How to simulate atomic scattering from solid walls at finite temperature for a particles in a box simulation?

I'm not sure if this will be considered on-topic, let's see what happens. I've asked this previously in Physics SE and it was closed as needing focus. It is now past 30 days and too late to consider ...
user avatar
  • 1,962
16 votes
1 answer
47 views

Does the thermal evolution of molecular structures critically affect the validity of the calculated magnetic anisotropy?

This is a particular aspect I'm interested in, from the more generic question "Does the thermal evolution of chemical structures critically affect the validity of the calculated physical properties?". ...
user avatar
  • 1,421