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mle
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9 votes
1 answer
690 views

Usual way of computing exchange-correlation potential on a simple case H2 (RKS, LDA)

6 votes
1 answer
144 views

How are 2-electron integrals usually computed?

5 votes
1 answer
47 views

Generating a pseudopotential for graphene: Is it done on an individual carbon atom, or on an entire unit cell of graphene?

5 votes
0 answers
31 views

How to save pseudopotential?

5 votes
1 answer
334 views

Python library to obtain atomic orbitals of atoms in the lowest energy state

4 votes
1 answer
75 views

What is the Atomic Orbital (AO) basis of the (overlap, kinetic, electric) matrices of the RKS, UKS and ROHF?

4 votes
2 answers
187 views

Dirac exchange energy and X_alpha LDA methods

4 votes
1 answer
91 views

Unrestricted Hartree-Fock : Density matrices initialization

4 votes
1 answer
95 views

Plane wave basis functions

4 votes
1 answer
156 views

Computing proton-proton potentials for infinite periodic materials

3 votes
1 answer
68 views

Plane wave expansion of the wavefunction for periodic material modelling

3 votes
1 answer
67 views

Psi4 functionnals: LDA0

3 votes
1 answer
86 views

Electric-field/ length gauge : momentum displacement property

3 votes
2 answers
276 views

Becke partitioning : Computing integrals with Lebedev and Gauss-Chebyshev quadrature

3 votes
1 answer
64 views

Basis set of the overlap, kinetic, electronic matrices for RKS, UKS and ROKS code: O2 and NO2 cases

3 votes
1 answer
74 views

How to exploit STO-nG coefficients from basissetexchange (BSE)?

3 votes
1 answer
72 views

Norm conserving pseudopotential procedure

3 votes
0 answers
29 views

knowing if the pseudopotential in the first step is correct via Haman procedure

3 votes
1 answer
136 views

XCrySDen installation

2 votes
1 answer
80 views

What is the Herman-Skillman method?

2 votes
1 answer
48 views

Plane-wave basis expansion for periodic material modelling: cutoff energy inequality and number of atoms in the simulation

1 vote
1 answer
50 views

Number of electrons per cell

1 vote
0 answers
36 views

Find the outermost peak of a function to calculate the cutoff radius for pseudopotential calculation