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- aggregation classification "A1".
- aggregation creator B410308.
- aggregation creator person.
- aggregation creator person.
- aggregation date "2014".
- aggregation format "application/pdf".
- aggregation hasFormat 5759378.bibtex.
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- aggregation isPartOf urn:issn:0021-9606.
- aggregation language "eng".
- aggregation rights "I have transferred the copyright for this publication to the publisher".
- aggregation subject "Physics and Astronomy".
- aggregation title "Direct computation of parameters for accurate polarizable force fields".
- aggregation abstract "We present an improved electronic linear response model to incorporate polarization and charge-transfer effects in polarizable force fields. This model is a generalization of the Atom-Condensed Kohn-Sham Density Functional Theory (DFT), approximated to second order (ACKS2): it can now be defined with any underlying variational theory (next to KS-DFT) and it can include atomic multipoles and off-center basis functions. Parameters in this model are computed efficiently as expectation values of an electronic wavefunction, obviating the need for their calibration, regularization, and manual tuning. In the limit of a complete density and potential basis set in the ACKS2 model, the linear response properties of the underlying theory for a given molecular geometry are reproduced exactly. A numerical validation with a test set of 110 molecules shows that very accurate models can already be obtained with fluctuating charges and dipoles. These features greatly facilitate the development of polarizable force fields.".
- aggregation authorList BK726901.
- aggregation issue "19".
- aggregation volume "141".
- aggregation aggregates 5759387.
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- aggregation similarTo 1.4901513.
- aggregation similarTo LU-5759378.