Encoding electronic ground-state information with variational even-tempered basis sets

• URL: http://arxiv.org/abs/2511.03579v1
• Date: Wed, 05 Nov 2025 16:01:53 GMT
• Title: Encoding electronic ground-state information with variational even-tempered basis sets
• Authors: Weishi Wang, Casey Dowdle, James D. Whitfield,
• Abstract summary: We introduce a reduced formalism of concentric even-tempered orbitals that achieves hydrogen energy accuracy on par with the conventional formalism.<n>Second, we propose a symmetry-adapted, even-tempered formalism specifically designed for molecular systems.
• Score: 1.6922409693769833
• License: http://creativecommons.org/licenses/by-nc-sa/4.0/
• Abstract: We propose a system-oriented basis-set design based on even-tempered basis functions to variationally encode electronic ground-state information into molecular orbitals. First, we introduce a reduced formalism of concentric even-tempered orbitals that achieves hydrogen energy accuracy on par with the conventional formalism, with lower optimization cost and improved scalability. Second, we propose a symmetry-adapted, even-tempered formalism specifically designed for molecular systems. It requires only primitive S-subshell Gaussian-type orbitals and uses two parameters to characterize all exponent coefficients. In the case of the diatomic hydrogen molecule, the basis set generated by this formalism produces a dissociation curve more consistent with cc-pV5Z than cc-pVTZ at the size of aug-cc-pVDZ. Finally, we test our even-tempered formalism against several types of tetra-atomic hydrogen molecules for ground-state computation and point out its current limitations and potential improvements.

Related papers

• Classical reservoir approach for efficient molecular ground state preparation [0.5147734886879164]
  Ground state preparation is a central application of quantum algorithms for electronic structure.<n>We introduce the classical reservoir approach, a low cost variational ansatz tailored to near-term hardware.<n>Our ansatz operates in localized molecular orbitals to study previously unexplored regions of the variational parameter space.
  arXiv  Detail & Related papers  (2025-12-24T09:26:01Z)
• Restricted-Geometry Quantum Models Beyond Atoms: Application to NSDI in Diatomic Systems [0.0]
  We present a (1+1)-dimensional quantum model designed to describe nonsequential double ionization (N) in homonuclear diatomic molecules exposed to strong linearly polarized laser fields.<n>Our approach captures key features of N, including the characteristic knee structure in double ionization yields.
  arXiv  Detail & Related papers  (2025-11-07T12:40:07Z)
• Neural Pfaffians: Solving Many Many-Electron Schrödinger Equations [58.130170155147205]
  Neural wave functions accomplished unprecedented accuracies in approximating the ground state of many-electron systems, though at a high computational cost. Recent works proposed amortizing the cost by learning generalized wave functions across different structures and compounds instead of solving each problem independently. This work tackles the problem by defining overparametrized, fully learnable neural wave functions suitable for generalization across molecules.
  arXiv  Detail & Related papers  (2024-05-23T16:30:51Z)
• Orbital-Free Density Functional Theory with Continuous Normalizing Flows [54.710176363763296]
  Orbital-free density functional theory (OF-DFT) provides an alternative approach for calculating the molecular electronic energy. Our model successfully replicates the electronic density for a diverse range of chemical systems.
  arXiv  Detail & Related papers  (2023-11-22T16:42:59Z)
• Message-Passing Neural Quantum States for the Homogeneous Electron Gas [41.94295877935867]
  We introduce a message-passing-neural-network-based wave function Ansatz to simulate extended, strongly interacting fermions in continuous space. We demonstrate its accuracy by simulating the ground state of the homogeneous electron gas in three spatial dimensions.
  arXiv  Detail & Related papers  (2023-05-12T04:12:04Z)
• Physical Entanglement Between Localized Orbitals [1.3812010983144802]
  In [arXiv:2207.03377] the first closed formula of a faithful entanglement measure applicable to realistic electron systems has been derived. We build on this key achievement with the ultimate goal of guiding the development of quantum technologies.
  arXiv  Detail & Related papers  (2023-03-24T17:32:06Z)
• A self-consistent field approach for the variational quantum eigensolver: orbital optimization goes adaptive [52.77024349608834]
  We present a self consistent field approach (SCF) within the Adaptive Derivative-Assembled Problem-Assembled Ansatz Variational Eigensolver (ADAPTVQE) This framework is used for efficient quantum simulations of chemical systems on nearterm quantum computers.
  arXiv  Detail & Related papers  (2022-12-21T23:15:17Z)
• Direct determination of optimal real-space orbitals for correlated electronic structure of molecules [0.0]
  We show how to determine numerically nearly exact orthonormal orbitals that are optimal for evaluation of the energy of arbitrary (correlated) states of atoms and molecules. Orbitals are expressed in real space using a multiresolution spectral element basis that is refined adaptively to achieve the user-specified target precision.
  arXiv  Detail & Related papers  (2022-07-22T02:10:02Z)
• Benchmarking adaptive variational quantum eigensolvers [63.277656713454284]
  We benchmark the accuracy of VQE and ADAPT-VQE to calculate the electronic ground states and potential energy curves. We find both methods provide good estimates of the energy and ground state. gradient-based optimization is more economical and delivers superior performance than analogous simulations carried out with gradient-frees.
  arXiv  Detail & Related papers  (2020-11-02T19:52:04Z)
• Discontinuous Galerkin method with Voronoi partitioning for Quantum Simulation of Chemistry [1.5301252700705212]
  We extend the discontinuous Galerkin procedure to be applicable to molecular and crystalline systems of arbitrary geometry. We investigate the performance, at the mean-field and correlated levels, with quasi-1D, 2D and 3D partitions using hydrogen chains, H$_4$, CH$_4$ as examples.
  arXiv  Detail & Related papers  (2020-10-31T21:45:53Z)
• A multiconfigurational study of the negatively charged nitrogen-vacancy center in diamond [55.58269472099399]
  Deep defects in wide band gap semiconductors have emerged as leading qubit candidates for realizing quantum sensing and information applications. Here we show that unlike single-particle treatments, the multiconfigurational quantum chemistry methods, traditionally reserved for atoms/molecules, accurately describe the many-body characteristics of the electronic states of these defect centers.
  arXiv  Detail & Related papers  (2020-08-24T01:49:54Z)
• Quantum Simulation of 2D Quantum Chemistry in Optical Lattices [59.89454513692418]
  We propose an analog simulator for discrete 2D quantum chemistry models based on cold atoms in optical lattices. We first analyze how to simulate simple models, like the discrete versions of H and H$+$, using a single fermionic atom. We then show that a single bosonic atom can mediate an effective Coulomb repulsion between two fermions, leading to the analog of molecular Hydrogen in two dimensions.
  arXiv  Detail & Related papers  (2020-02-21T16:00:36Z)

This list is automatically generated from the titles and abstracts of the papers in this site.

This site does not guarantee the quality of this site (including all information) and is not responsible for any consequences.