Susi Lehtola's user avatar
Susi Lehtola's user avatar
Susi Lehtola's user avatar
Susi Lehtola
  • Member for 2 years, 5 months
  • Last seen this week
21 votes
Accepted

Materials Modeling with Raspberry Pi?

19 votes

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

19 votes
Accepted

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

18 votes
Accepted

What are the pitfalls for new users of DFT?

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?

16 votes

Which Linux distribution is best for Matter Modeling?

16 votes

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

16 votes
Accepted

References for Molecular Dynamics?

16 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"?

15 votes
Accepted

Orbitals in full CI and DFT with true functional

15 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)

13 votes

Is ARM64 the next big thing?

13 votes
Accepted

What are the applications of chemical graph theory?

13 votes
Accepted

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

13 votes

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

12 votes
Accepted

One-center two-electron integrals between 1s STO

12 votes

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

12 votes

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

12 votes

Calculating binding energy between two systems

12 votes

Create a new DFT functional from experimental data

12 votes
Accepted

Does increasing Lennard-Jones cutoff means higher accuracy?

12 votes
Accepted

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

12 votes
Accepted

DFT functionals from MP2 methods

12 votes

FCI without Hartree-Fock

11 votes
Accepted

What does it mean when the first order correction energy is 0?

11 votes

Is python sufficient for serious tensor network or DMRG calculations?

11 votes

What are the best functionals for transition metal compounds?

10 votes

What are some recent developments in density functional theory?

10 votes
Accepted

What is the impact of the orientation of a molecule in cartesian coordinates to molecular properties?

1
2 3 4 5
7