All Questions
Tagged with ab-initio density-functional-theory
7 questions
6
votes
0
answers
75
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Are there examples of publications using DFT instead of HF as a coupled-cluster reference?
I have been searching for a while, and only managed to find an article by M. Saitow,[1] where CAM-B3LYP orbitals are used. I was wondering if this has been done elsewhere.
It was recommended to me by ...
- 61
2
votes
0
answers
38
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Guide to DFT functionals [duplicate]
Having recently begun studying Quantum and computational chemistry in depth... I am looking for a manual, text, or guide of any form that could explain the basic formulations and potential of the ...
- 21
1
vote
1
answer
78
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Building a solid-liquid interface
I am trying to build a solid-liquid interface to be simulate using molecular dynamics. Since, I would be using ab initio molecular dynamics (cpmd or cp2k), I need the minimum cell dimensions. Please ...
- 53
6
votes
0
answers
66
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Paper Data Replication
I read a paper recently - Here. I found the concept of Electride materials very interesting and wanted to mess around with them myself. I tried to replicate the partial electron density plots shown in ...
- 376
11
votes
2
answers
2k
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Why are correlation consistent basis sets used with DFT calculations?
Reading some papers, there is a bit of a curious observation that does not exactly make a lot of sense to me.
In Quantum Chemistry, different methods exist to carry out geometry optimisation and ...
- 585
8
votes
1
answer
232
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Ab initio effective potentials
I have been reading a journal article on ab-initio pseudo-potentials, and I need some help understanding it. The article is C. F. Melius and W. A. Goddard, III. Phys. Rev. A 1974, 10, 1528.
A summary ...
- 4,314
36
votes
3
answers
14k
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Is density functional theory an ab initio method?
The following comment by Wildcat made me think about whether density functional theory (DFT) can be considered an ab initio method.
@Martin-マーチン, this is sort of nitpicking, but DFT (where the last ...
- 44.4k