Matter Modeling Beta
Wychh
  • Member for 1 year, 3 months
Profile Activity
Stats
1,679
reputation
5k
reached
3
answers
16
questions
About
Apparently, this user prefers to keep an air of mystery about them.

Communities (10)

Top network posts

This user doesn’t have any gold badges yet.
1
silver badge
16
bronze badges
View all badges

Top tags (28)

Score 7
Posts 2
Posts % 11
Score 2
Posts 8
Score 2
Posts 5
Score 2
Posts 4
Score 0
Posts 8
Score 0
Posts 5
View all tags →

Top posts (19)

All Questions Answers
Votes Newest
17 What is a Padé approximant? Aug 12
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
12 What do the rows and columns of a Fock matrix represent? Jul 9 '20
11 How to calculate the Fock matrix in the molecular orbital basis PySCF? Jul 16 '20
11 Geometry optimization for n-layers in VASP Aug 18 '20
9 Normalization constant and Roothaan Equations Aug 31 '20
9 PySCF: eigenvalues, non-integer occupation, CISD calculations, and frozen lists Aug 20 '20
8 What are the advantages of the Davidson diagonalization method over other sparse matrix diagonalization methods? Aug 13
8 Semi-canonicalisation vs canonicalisation of the Fock matrix and orbitals Aug 18 '20
8 The correlation energy from frozen natural orbtials (FNOs) using CCSD and MPBT(2)? Jun 3 '20
View all questions and answers →

Your privacy

By clicking “Accept all cookies”, you agree Stack Exchange can store cookies on your device and disclose information in accordance with our Cookie Policy.