ArticleJournal of chemical theory and computation2023
Fitting Potential Energy Surfaces by Learning the Charge Density Matrix with Permutationally Invariant Polynomials.
Article in Journal of chemical theory and computation, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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Who cites it
3 citing papers in PubMed, 6 citations in OpenAlex.
- First-Principles Path Integral Monte Carlo Studies of the Pseudo Jahn-Teller Effect in the Aromatic Cyclo[10]carbon.The journal of physical chemistry. A · 2025Article
- A Low-Order Permutationally Invariant Polynomial Approach to Learning Potential Energy Surfaces Using the Bond-Order Charge-Density Matrix: Application to CThe journal of physical chemistry. A · 2024Article
- Quantum Monte Carlo Simulations of the Vibrational Wavefunction of the Aromatic Cyclo[10]carbon Using a Full Dimensional Permutationally Invariant Potential Energy Surface.The journal of physical chemistry letters · 2024Article
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Authors and funding
4 authors at 2 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The electronic energy in the Hartree-Fock (HF) theory is the trace of the product of the charge density matrix (CDM) with the one-electron and two-electron matrices represented in an atomic orbital basis, where the two-electron matrix is also a function of the same CDM. In this work, we examine a formalism of analytic representation of a generic molecular potential energy surface (PES) as a sum of a linearly parameterized HF and a correction term, the latter formally representing the electron correlation energy, also linearly parameterized, by expressing the elements of CDM using permutationally invariant polynomials (PIPs). We show on a variety of numerical examples, ranging from exemplary two-electron systems HeH
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