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Susi Lehtola

PhD in theoretical physics

Adjunct professor in computational chemistry

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22
Materials Modeling with Raspberry Pi?
mattermodeling.stackexchange.com

21
How does the Hartree-Fock method improve on Hartree after considering the wavefunction that takes the anti-symmetry property into account?
mattermodeling.stackexchange.com

19
Is there a set of updated, comprehensive benchmarks for speed comparison between different quantum chemistry packages?
mattermodeling.stackexchange.com

18
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?
mattermodeling.stackexchange.com

18
What are the pitfalls for new users of DFT?
mattermodeling.stackexchange.com

17
What are the positives and negatives of periodic DFT codes that don't use plane-wave basis sets?
mattermodeling.stackexchange.com

16
How to explain to a five year old why "DFT with local exchange–correlation functionals do(es) not describe van der Waals interactions accurately"?
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16
References for Molecular Dynamics?
mattermodeling.stackexchange.com

16
Orbitals in full CI and DFT with true functional
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16
Which Linux distribution is best for Matter Modeling?
mattermodeling.stackexchange.com

15
On the nature of zero-point energy (ZPE)
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15
Which method gives the most accurate electron density, and how can it be verified experimentally?
mattermodeling.stackexchange.com

14
What programs can do electron integrals and SCF calculations with more than one CPU?
mattermodeling.stackexchange.com

13
Is ARM64 the next big thing?
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13
FCI without Hartree-Fock
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13
One-center two-electron integrals between 1s STO
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13
What are the applications of chemical graph theory?
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13
When and Why does Density Functional Theory (DFT) fail?
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12
DFT functionals from MP2 methods
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12
Why do we have so many DFT codes (softwares)? Are they redundant?
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12
What is static correlation, actually?
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12
Which basis set should be used for a system that contains both anions and cations?
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12
Does increasing Lennard-Jones cutoff means higher accuracy?
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12
What are the "smart algorithms" applied to solve the "curse of dimensionality"?
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12
What is the mathematical condition that ensure that the self-consistent field (SCF) procedure must converge?
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12
What are the types of charge analysis?
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12
Create a new DFT functional from experimental data
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12
Calculating binding energy between two systems
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11
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?
mattermodeling.stackexchange.com

11
What functions other than Gaussians are used for orbital basis sets?
mattermodeling.stackexchange.com

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