Volume extrapolation via eigenvector continuation

Yapa, Nuwan; König, S.

doi:10.1103/physrevc.106.014309

Cited by 9 publications

(1 citation statement)

References 57 publications

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“…At each separation R, the atomic orbitals (AOs) are centered at different points in space, which has to be handled in computing the EC Hamiltonian (H) and overlap (C) matrices-we discuss this procedure in detail in this section. A similar issue arises in performing EC in finite volume calculations where the volume is not consistent [39].…”

Section: The Hilbert Space Problem In Ab Initio Computational Chemistrymentioning

confidence: 99%

Quantum eigenvector continuation for chemistry applications

Mejuto-Zaera,

Kemper

2023

Electron. Struct.

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A typical task for classical and quantum computing in chemistry is finding a potential energy surface (PES) along a reaction coordinate, which involves solving the quantum chemistry problem for many points along the reaction path. Developing algorithms to accomplish this task on quantum computers has been an active area of development, yet finding all the relevant eigenstates along the reaction coordinate remains a difficult problem, and determining PESs is thus a costly proposal. In this paper, we demonstrate the use of a eigenvector continuation --- a subspace expansion that uses a few eigenstates as a basis --- as a tool for rapidly exploring potential energy surfaces. We apply this to determining the binding PES or torsion PES for several molecules of varying complexity. In all cases, we show that the PES can be captured using relatively few basis states; suggesting that a significant amount of (quantum) computational effort can be saved by making use of already calculated ground states in this manner.

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Section: The Hilbert Space Problem In Ab Initio Computational Chemistrymentioning

confidence: 99%

Quantum eigenvector continuation for chemistry applications

Mejuto-Zaera,

Kemper

2023

Electron. Struct.

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Efficient few-body calculations in finite volume

König

2023

J. Phys.: Conf. Ser.

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Simulating quantum systems in a finite volume is a powerful theoretical tool to extract information about them. Real-world properties of the system are encoded in how its discrete energy levels change with the size of the volume. This approach is relevant not only for nuclear physics, where lattice methods for few- and many-nucleon states complement phenomenological shell-model descriptions and ab initio calculations of atomic nuclei based on harmonic oscillator expansions, but also for other fields such as simulations of cold atomic systems. This contribution presents recent progress concerning finite-volume simulations of few-body systems. In particular, it discusses details regarding the efficient numerical implementation of separable interactions and it presents eigenvector continuation as a method for performing robust and efficient volume extrapolations.

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Reduced basis emulation of pairing in finite systems

Baran

Nichita

2023

Phys. Rev. B

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Volume extrapolation via eigenvector continuation

Cited by 9 publications

References 57 publications

Quantum eigenvector continuation for chemistry applications

Quantum eigenvector continuation for chemistry applications

Efficient few-body calculations in finite volume

Reduced basis emulation of pairing in finite systems

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