Questions tagged [reduced-density-matrix]

For questions about (or involving) reduced density matrices.

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4 votes
1 answer
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Is the one-electron reduced density matrix enough in DFT?

There is a conceptual mismatch in my personal understanding between the role of reduced density matrices in DFT and post-HF methods (possibly due to different discussions in textbooks), and I can not ...
Szgoger's user avatar
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3 votes
0 answers
33 views

What is a relaxed reduced density matrix?

I am trying to understand how to calculate electronic properties using reduced density matrices from electronic structure calculation. So far, I understand (I think) that for the expectation value of ...
Szgoger's user avatar
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4 votes
1 answer
260 views

What's the best code for getting 1-particle and 2-particle density matrices with CCSD(T) in Python?

I have been using PySCF to calculate the 1-particle and 2-particle density matrix from ccsd(T) wavefunction using these modules in-built in PySCF make_rdm1() and <...
Pro's user avatar
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5 votes
2 answers
258 views

Interface between PySCF and Molpro

I am currently interested in using pySCF to generate density matrices (first order single particle density matrices) and then using them in Molpro. In principle, this should be possible if the matrix ...
Jannis Erhard's user avatar
7 votes
1 answer
703 views

What information does the 1RDM contain?

The one-electron reduced density matrix (1RDM) contains information useful for the prediction of molecular properties (for instance, dipole moments). As an example, the 1RDM can be easily obtained in ...
Wychh's user avatar
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10 votes
1 answer
2k views

Convert reduced density matrix from M.O. to A.O. basis

I am interested in converting the one-particle reduced matrix (rdm1) from the molecular orbital (M.O.) basis to the atomic orbital (A.O.) basis. Is the following method correct (in an identical ...
Wychh's user avatar
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17 votes
1 answer
282 views

How are one-/two- particle reduced density matrices printed in mainstream programs?

The FCIDUMP format is widely used for the communication of one- and two- body integrals. I wonder what formats are used for 1-/2-RDMs, which are important in many basis rotation or compression tasks. ...
Yingzhou Li's user avatar
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