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wzkchem5

Member for 2 years, 11 months
Last seen this week

orcid.org/0000-0002-4540-8734
Germany

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quantum-chemistry

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14/20 answers

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Answers

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Score Activity Newest

24

Do we know for sure that all atomic and molecular wavefunctions decay exponentially as r goes to infinity?

Jan 24, 2022

16

Is it right to neglect very small imaginary frequencies?

Feb 12, 2022

16

How do we know how much computational power is required for a particular calculation?

Jun 5, 2021

15

Keesom and Debye forces in DFT

Jun 21, 2021

15

What does machine learning learn about DFT?

Aug 5, 2022

Questions

Score Activity Newest Views

10

Should one consider the spatial degeneracies of the electronic state while calculating the Gibbs free energy?

Nov 29, 2021

9

Rigorous definition of electronic entropy

Jul 10, 2021

8

Is there a benchmark paper that takes into account how often each molecule is studied?

Jan 9, 2022

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density-functional-theory

307

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37

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orca

103

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12

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molecular-dynamics

88

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10

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computational-chemistry

86

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13

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quantum-chemistry

82

Score

14

posts

Reputation

+10

Ground State energy trick for many-body electronic structure calculations?

+10

Numerical Frequency Parallelization in ORCA

+10

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

+10

Does it make any sense to run a TD-DFT calculation with Finite-Temperature SCF active?

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density-functional-theory

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Matter Modeling

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