User Susi Lehtola

22 votes

Accepted

Materials Modeling with Raspberry Pi?

answered May 30, 2020 at 7:59

21 votes

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

answered May 28, 2020 at 15:39

21 votes

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

answered Jun 20, 2020 at 9:06

18 votes

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What are the pitfalls for new users of DFT?

answered Jul 18, 2020 at 7:25

17 votes

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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?

answered May 28, 2020 at 7:39

17 votes

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

answered May 17, 2020 at 18:15

16 votes

Which Linux distribution is best for Matter Modeling?

answered Jun 9, 2020 at 18:30

16 votes

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References for Molecular Dynamics?

answered Jul 26, 2020 at 9:22

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"?

answered Mar 28, 2022 at 20:02

15 votes

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Orbitals in full CI and DFT with true functional

answered Jul 8, 2020 at 11:38

15 votes

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

answered Aug 20, 2020 at 10:27

15 votes

On the nature of zero-point energy (ZPE)

answered Nov 1, 2020 at 15:14

13 votes

Is ARM64 the next big thing?

answered Aug 28, 2020 at 7:37

13 votes

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What are the applications of chemical graph theory?

answered Jun 22, 2020 at 15:37

13 votes

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

answered Jun 8, 2020 at 10:06

13 votes

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One-center two-electron integrals between 1s STO

answered Jun 1, 2020 at 7:55

13 votes

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

answered May 17, 2020 at 18:04

13 votes

FCI without Hartree-Fock

answered Mar 28, 2022 at 20:04

12 votes

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

answered May 25, 2020 at 9:49

12 votes

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

answered May 17, 2020 at 18:35

12 votes

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

answered May 29, 2020 at 9:03

12 votes

Calculating binding energy between two systems

answered Jun 18, 2020 at 9:06

12 votes

Create a new DFT functional from experimental data

answered Jun 30, 2020 at 14:55

12 votes

What are the types of charge analysis?

answered Jul 1, 2020 at 14:59

12 votes

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Does increasing Lennard-Jones cutoff means higher accuracy?

answered Jul 30, 2020 at 10:28

12 votes

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

answered Oct 17, 2020 at 21:26

12 votes

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What is static correlation, actually?

answered Feb 25, 2021 at 18:21

12 votes

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DFT functionals from MP2 methods

answered Jul 23, 2021 at 19:07

11 votes

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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?

answered Jun 17, 2021 at 23:22

11 votes

What functions other than Gaussians are used for orbital basis sets?

answered Aug 7, 2020 at 13:11

Stack Exchange Network

242 Answers

Materials Modeling with Raspberry Pi?

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

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

What are the pitfalls for new users of DFT?

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?

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

Which Linux distribution is best for Matter Modeling?

References for Molecular Dynamics?

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

Orbitals in full CI and DFT with true functional

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

On the nature of zero-point energy (ZPE)

Is ARM64 the next big thing?

What are the applications of chemical graph theory?

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

One-center two-electron integrals between 1s STO

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

FCI without Hartree-Fock

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

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

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

Calculating binding energy between two systems

Create a new DFT functional from experimental data

What are the types of charge analysis?

Does increasing Lennard-Jones cutoff means higher accuracy?

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

What is static correlation, actually?

DFT functionals from MP2 methods

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?

What functions other than Gaussians are used for orbital basis sets?