Correcting Basis Set Incompleteness in Wave Function Correlation Energy by Dressing Electronic Hamiltonian with an Effective Short-Range Interaction

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F25%3A00637233" target="_blank" >RIV/61388955:_____/25:00637233 - isvavai.cz</a>
Result on the web
<a href="https://hdl.handle.net/11104/0368999" target="_blank" >https://hdl.handle.net/11104/0368999</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jpclett.5c01070" target="_blank" >10.1021/acs.jpclett.5c01070</a>

Result language
angličtina
Original language name
Correcting Basis Set Incompleteness in Wave Function Correlation Energy by Dressing Electronic Hamiltonian with an Effective Short-Range Interaction
Original language description
We propose a general approach to reducing basis set incompleteness error in electron correlation energy calculations. The correction is computed alongside the correlation energy in a single calculation by modifying the electron interaction operator with an effective short-range electron-electron interaction. Our approach is based on a local mapping between the Coulomb operator projected onto a finite basis and a long-range interaction represented by the error function with a local range-separated parameter, originally introduced by Giner et al. []. Unlike the basis set incompleteness error correction proposed in that work, our method does not rely on short-range correlation density functionals. As a numerical demonstration, we apply the method with complete active space wave functions. Correlation energies are computed using two distinct approaches: the linearized adiabatic connection (AC0) method and n-electron valence state second-order perturbation theory (NEVPT2). We obtain encouraging results for the relative energies of test molecules, with accuracy in a triple-zeta basis set comparable to or exceeding that of uncorrected AC0 or NEVPT2 energies in a quintuple-zeta basis set.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry

Project
<a href="/en/project/GF23-04302L" target="_blank" >GF23-04302L: Accurate and efficient density matrix renormalization group-based methods for extended molecules</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2025
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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