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Results tagged with pseudopotentials
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user 7
Refers to the approximation of core electrons by effective potentials. Used in plane-wave and Gaussian based theories.
2
votes
How to understand the energy derivative of the logarithmic derivative of a wavefunction when...
Related prior question about norm-conserving potentials. Hopefully someone more informed on pseudopotenials can give a more descriptive answer. However if I'm understanding the question correctly, I t …
- 15.9k
10
votes
Accepted
Why are Norm-conserving Pseudopotentials considered so important?
I think the best place to start is the original paper¹ proposing norm conserving pseudopotentials (NCPPs). It's very short and gives a nice explanation of why they were developed. … Matching the electrostatic potential makes these pseudopotentials more physically consistent and thus transferable. …
- 15.9k