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.
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Temperature damping parameter in lammps [closed]
I need help on how to set Tdamping in MD simulation. In Lammps documentation it is mentioned that the typical value is 100 for nvt, but when I put this value to my ...
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How is temperature changes implemented in a molecular dynamics simulation?
I copied my question to this community as the advice of a user on Physics SE
MD simulations are always associated with a temperature that represents the natural state of a system.
However, some ...
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LAMMPS: Why does the NVT fix vary in temprature step-by-step even though I am giving an initial and final temp of 1500K?
I want to perform NVT simulation to study defect dynamics in sic. I want to study dynamics at 1500K. despite of giving initial and final temperature 1500K (also damping parameter as required part of ...
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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 ...
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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 ...
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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 ...
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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 ...
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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 ...
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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 ...
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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 ...
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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 ...
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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?". ...
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