Frequent Questions
772 questions
46
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What are some recent developments in density functional theory?
In the book Materials Modelling Using Density Functional Theory: Properties and Predictions by Feliciano Giustino, a timeline of milestones in DFT was given for achievements between 1964 and 1996:
$$\...
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48
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10
answers
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What are the types of charge analysis?
I am evaluating the atomic charge of a system using inter-atomic potentials and comparing with using DFT. I know about the following types of partial charge: Mulliken, Bader, Qeq. I wonder what are ...
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How to "get my feet wet" in Density Functional Theory by simulating a water molecule using Python
I just saw I am a beginner in Density Functional Theory. What are some resources that could help me to learn the basics? and it reminded me that few years ago I'd asked How can I calculate the charge ...
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23
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3
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What are the types of ab initio Molecular Dynamics?
I am new to the world of Molecular Dynamics, and am curious to know exactly what is considered to be an ab initio Molecular Dynamics (AIMD) method, and how do they work?
The seminal work by Roberto ...
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43
votes
14
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Supercomputers around the world
For a matter modelling person, the most valuable resource is computing power. For many of us, computing power at hand limits the scale of problems we can solve. There are many national supercomputing ...
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28
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1
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How accurate are the most accurate calculations?
Taking into account the fact that the theory of quantum gravity does not exist and the QED calculations are not possible for most realistic chemical systems, what levels of accuracy can we expect from ...
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4
votes
1
answer
408
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Transiesta with siesta version 4.1.5 not converging
Good evening everyone,
With previous Transiesta versions, we would not have issues with finding the transport involving graphene. However, this was not the case with the latest version. We tried:
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36
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6
answers
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What are the types of DFT?
Similar to: What are the types of charge analysis?, What are the types of bond orders?, and What are some recent developments in density functional theory?, I would like to ask: What are the different ...
25
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4
answers
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Mathematical expression of SCAN (Strongly Constrained and Appropriately Normed) constraints in DFT
(This question is originally posted on physics stackexchange, but someone suggested me to post on this site, so there you go)
I'm compiling the mathematical expression of SCAN (Strongly Constrained ...
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22
votes
6
answers
5k
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What software is available to do molecular dynamics on Windows?
Is there a Windows-based molecular dynamics simulation software which is easy to use?
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34
votes
9
answers
2k
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Is there a free package with robust CASSCF functionality?
Among free software packages, which one has robust CASSCF functionality? The FCI solver can be implemented in either way, e.g., direct solver, DMRG, etc.
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24
votes
2
answers
563
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What are the different ways of calculating dispersion constants?
There are many different dispersion corrections out there. The most famous is D3 [1] (and the new D4 [2]), but there's probably other approaches too. The dispersion energy can be written as:
$$
E_{\...
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22
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1
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Are there differences in accuracy and reliability between the frozen phonon method and Density Functional Perturbation Theory?
When proposing or predicting new materials, whether in the bulk or in two dimensions, it is important to discuss the stability of the system. This is usually done through thermodynamics and(or) ...
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14
votes
3
answers
762
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What are the types of Quantum Monte Carlo?
Similar to:
What are the types of SCF?
What are the types of MCSCF?
What are the types of ab initio Molecular Dynamics?
What are the types of pseudopotentials?
What are the types of DFT?
What are the ...
13
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2
answers
2k
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What are the scientific justifications of the binding energy equation?
There are many problems where we want to calculate the binding energy between two systems.
Normally, we have a system A, adsorbent (a surface, a nanotube, a protein, etc.), that interact with a system ...
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