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Academic Journal

PESPIP: Software to fit complex molecular and many-body potential energy surfaces with permutationally invariant polynomials.

Subjects: POTENTIAL energy surfaces; POLYNOMIALS

  • Source: Journal of Chemical Physics; 1/28/2023, Vol. 158 Issue 4, p1-14, 14p

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Academic Journal

A new method based on pseudo-Zernike polynomials to analyze and extract dynamical and spectral information from the 2DIR spectra.

Subjects: MOLECULAR structure; MOLECULAR dynamics; POLYNOMIALS

  • Source: Journal of Chemical Physics; 7/21/2023, Vol. 159 Issue 3, p1-10, 10p

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Academic Journal

Extracting dynamical maps of non-Markovian open quantum systems.

Subjects: ANDERSON model; ORTHOGONAL polynomials; ISOMORPHISM (Mathematics)

  • Source: Journal of Chemical Physics; 10/21/2024, Vol. 161 Issue 15, p1-13, 13p

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Academic Journal

Accelerating the convergence of coupled cluster calculations of the homogeneous electron gas using Bayesian ridge regression.

Subjects: ELECTRON gas; PERTURBATION theory; EXTRAPOLATION

  • Source: Journal of Chemical Physics; 10/7/2024, Vol. 161 Issue 13, p1-8, 8p

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Academic Journal

Managing temperature in open quantum systems strongly coupled with structured environments.

Subjects: HARMONIC oscillators; SPECTRAL energy distribution; POLYNOMIAL operators

  • Source: Journal of Chemical Physics; 6/28/2024, Vol. 160 Issue 24, p1-16, 16p

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Academic Journal

Computing hydrodynamic interactions in confined doubly periodic geometries in linear time.

Subjects: FAST Fourier transforms; CHEBYSHEV polynomials; ELECTROSTATIC interaction

  • Source: Journal of Chemical Physics; 4/21/2023, Vol. 158 Issue 15, p1-23, 23p

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Academic Journal

Degeneration of kernel regression with Matern kernels into low-order polynomial regression in high dimension.

Subjects: KRIGING; POLYNOMIAL approximation; POTENTIAL energy surfaces

  • Source: Journal of Chemical Physics; 1/14/2024, Vol. 160 Issue 2, p1-9, 9p

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Academic Journal

A spectrum adaptive kernel polynomial method.

Subjects: LANCZOS method; POLYNOMIALS; SPECTRAL energy distribution

  • Source: Journal of Chemical Physics; 9/21/2023, Vol. 159 Issue 11, p1-10, 10p

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Academic Journal

Comparison of permutationally invariant polynomials, neural networks, and Gaussian approximation potentials in representing water interactions through many-body expansions.

Subjects: PERMUTATIONS; MATHEMATICAL invariants; POLYNOMIALS

  • Source: Journal of Chemical Physics; 6/25/2018, Vol. 148 Issue 24, pN.PAG-N.PAG, 11p, 1 Chart, 6 Graphs

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Academic Journal

Polynomial-product states: A symmetry-projection-based factorization of the full coupled cluster wavefunction in terms of polynomials of double excitations.

Subjects: VEHICLE routing problem; WAVE functions; COUPLED-cluster theory

  • Source: Journal of Chemical Physics; 4/14/2019, Vol. 150 Issue 14, pN.PAG-N.PAG, 12p, 8 Graphs

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  • 1-10 of  6,028 results for ""POLYNOMIALS""