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Susi Lehtola's user avatar
Susi Lehtola's user avatar
Susi Lehtola's user avatar
Susi Lehtola
  • Member for 4 years, 1 month
  • Last seen this week
22 votes
Accepted

Materials Modeling with Raspberry Pi?

21 votes

How does the Hartree-Fock method improve on Hartree after considering the wavefunction that takes the anti-symmetry property into account?

21 votes
Accepted

Is there a set of updated, comprehensive benchmarks for speed comparison between different quantum chemistry packages?

19 votes
Accepted

Why is my hydrogen energy not equal to -0.5 hartrees?

18 votes

How to explain to a five year old why "DFT with local exchange–correlation functionals do(es) not describe van der Waals interactions accurately"?

18 votes
Accepted

What are the pitfalls for new users of DFT?

17 votes
Accepted

References for Molecular Dynamics?

17 votes
Accepted

Since MKL is not optimized for AMD hardware, should I use a math library specific to AMD, or would an open-source one be just as good?

17 votes

What are the positives and negatives of periodic DFT codes that don't use plane-wave basis sets?

16 votes

Which Linux distribution is best for Matter Modeling?

16 votes

Which method gives the most accurate electron density, and how can it be verified experimentally?

15 votes

On the nature of zero-point energy (ZPE)

15 votes
Accepted

Orbitals in full CI and DFT with true functional

13 votes

Create a new DFT functional from experimental data

13 votes
Accepted

What are the applications of chemical graph theory?

13 votes

When and Why does Density Functional Theory (DFT) fail?

13 votes
Accepted

One-center two-electron integrals between 1s STO

13 votes
Accepted

What programs can do electron integrals and SCF calculations with more than one CPU?

13 votes

Is ARM64 the next big thing?

13 votes

FCI without Hartree-Fock

12 votes
Accepted

Which basis set should be used for a system that contains both anions and cations?

12 votes
Accepted

What is static correlation, actually?

12 votes
Accepted

I generated Wannier centers but am having trouble understanding how they relate to the atoms in my system: there are more Wannier centers than atoms?

12 votes
Accepted

DFT functionals from MP2 methods

12 votes

What is the mathematical condition that ensure that the self-consistent field (SCF) procedure must converge?

12 votes

What are the best functionals for transition metal compounds?

12 votes

Why do we have so many DFT codes (softwares)? Are they redundant?

12 votes

What are the "smart algorithms" applied to solve the "curse of dimensionality"?

12 votes

What are the types of charge analysis?

12 votes

Calculating binding energy between two systems

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