Matter Modeling
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Wychh
  • Member for 3 years, 6 months
  • Last seen more than a month ago
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question
20
What is a Padé approximant?
Aug 12, 2021
answer
12
Geometry optimization for n-layers in VASP
Aug 18, 2020
question
12
What do the rows and columns of a Fock matrix represent?
Jul 9, 2020
question
12
For DFT and Hartree-Fock, how can we know that we have a true minimum? Is there an equivalent to the "frequency analysis" for geometry optimization?
Jul 28, 2021
question
11
How to calculate the Fock matrix in the molecular orbital basis PySCF?
Jul 16, 2020
answer
11
Monkhorst-Pack, Gamma-centred and gamma only
Sep 11, 2020
question
10
Convert reduced density matrix from M.O. to A.O. basis
Jul 19, 2021
question
9
The correlation energy from frozen natural orbtials (FNOs) using CCSD and MPBT(2)?
Jun 3, 2020
question
9
What are the advantages of the Davidson diagonalization method over other sparse matrix diagonalization methods?
Aug 13, 2021
question
9
PySCF: eigenvalues, non-integer occupation, CISD calculations, and frozen lists
Aug 20, 2020
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7
What are computed energies in DFT and FF methods relative to?
7
High-temperature DFT

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