Numerical Calculations of Electric Response Properties Using the Bubbles and Cube Framework.

Eelis Solala, Wen-Hua Xu, Pauli Parkkinen, Dage Sundholm

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Article in The journal of physical chemistry. A, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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4 authors.

Eelis SolalaDepartment of Chemistry, University of Helsinki, P.O. Box 55 (A.I. Virtanens plats 1), FI-00014 Helsinki, Finland.

Wen-Hua XuKey Laboratory of Synthetic and Natural Functional Molecule of Ministry of Education, College of Chemistry and Materials Science, Northwest University, Xi'an 710127, China.

Pauli ParkkinenDepartment of Chemistry, University of Helsinki, P.O. Box 55 (A.I. Virtanens plats 1), FI-00014 Helsinki, Finland.

Dage SundholmDepartment of Chemistry, University of Helsinki, P.O. Box 55 (A.I. Virtanens plats 1), FI-00014 Helsinki, Finland.ORCID 0000-0002-2367-9277

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6 · The paper itself

Abstract

We have developed a fully numerical method for calculating the response of the Hartree-Fock orbitals to an external electric field. The Hartree-Fock orbitals are optimized using Green's function methods by iterative numerical integration of the convolution with the Helmholtz kernel. The orbital response is obtained analogously by iterative numerical integration of the convolution with the Helmholtz kernel of the Sternheimer equation. The orbitals are expanded in atom-centered functions (bubbles), consisting of numerical radial functions multiplied by spherical harmonics. The remainder, i.e., the difference between the bubble expansion and the exact orbitals, is expanded in numerical tensorial local basis functions on a three-dimensional grid (cube). The methods have been tested by calculating polarizabilities for He, H

Identifiers

PMID40172232

DOI10.1021/acs.jpca.5c00849

PMCPMC11995377

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