4
$\begingroup$

As the title suggests, what are the differences between the frozen core approximation as implemented by Amsterdam Density Functional and effective core potentials (ECPs)?

$\endgroup$
5
$\begingroup$

Frozen core approximations use explicit orbitals for each core electron, which leads to explicit Coulombic potential terms: $$ \langle v|V_{val,core}|w\rangle = \sum_{i\in core} \int \frac{v^\ast(r)w(r)|\phi_i(r_1)|^2}{\|r-r_1\|}-\frac{v^\ast(r)\phi_i(r)\phi_i^\ast(r_1)w(r_1)}{\|r-r_1\|}d^3r_1d^3r$$

Effective core potentials model the potential directly instead. See here for a discussion of effective core potentials.

$\endgroup$

Your Answer

By clicking “Post Your Answer”, you agree to our terms of service, privacy policy and cookie policy

Not the answer you're looking for? Browse other questions tagged or ask your own question.