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Relevant bibliographies by topics / Gaussian approximation potentials

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Journal articles

Academic literature on the topic 'Gaussian approximation potentials'

Author: Grafiati

Published: 9 March 2023

Last updated: 10 March 2023

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Journal articles on the topic "Gaussian approximation potentials"

1

Bartók, Albert P., and Gábor Csányi. "Gaussian approximation potentials: A brief tutorial introduction." International Journal of Quantum Chemistry 115, no. 16 (2015): 1051–57. http://dx.doi.org/10.1002/qua.24927.

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2

Klawohn, Sascha, James R. Kermode, and Albert P. Bartók. "Massively parallel fitting of Gaussian approximation potentials." Machine Learning: Science and Technology 4, no. 1 (2023): 015020. http://dx.doi.org/10.1088/2632-2153/aca743.

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Abstract We present a data-parallel software package for fitting Gaussian approximation potentials (GAPs) on multiple nodes using the ScaLAPACK library with MPI and OpenMP. Until now the maximum training set size for GAP models has been limited by the available memory on a single compute node. In our new implementation, descriptor evaluation is carried out in parallel with no communication requirement. The subsequent linear solve required to determine the model coefficients is parallelised with ScaLAPACK. Our approach scales to thousands of cores, lifting the memory limitation and also delivering substantial speedups. This development expands the applicability of the GAP approach to more complex systems as well as opening up opportunities for efficiently embedding GAP model fitting within higher-level workflows such as committee models or hyperparameter optimisation.

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3

Bartók, Albert P., and Gábor Csányi. "Erratum: Gaussian approximation potentials: A brief tutorial introduction." International Journal of Quantum Chemistry 116, no. 13 (2016): 1049. http://dx.doi.org/10.1002/qua.25140.

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4

Hiroshima, Fumio. "A Scaling Limit of a Hamiltonian of Many Nonrelativistic Particles Interacting with a Quantized Radiation Field." Reviews in Mathematical Physics 09, no. 02 (1997): 201–25. http://dx.doi.org/10.1142/s0129055x97000075.

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This paper presents a scaling limit of Hamiltonians which describe interactions of N-nonrelativistic charged particles in a scalar potential and a quantized radiation field in the Coulomb gauge with the dipole approximation. The scaling limit defines effective potentials. In one-nonrelativistic particle case, the effective potentials have been known to be Gaussian transformations of the scalar potential [J. Math. Phys.34 (1993) 4478–4518]. However it is shown that the effective potentials in the case of N-nonrelativistic particles are not necessary to be Gaussian transformations of the scalar potential.

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5

John, S. T., and Gábor Csányi. "Many-Body Coarse-Grained Interactions Using Gaussian Approximation Potentials." Journal of Physical Chemistry B 121, no. 48 (2017): 10934–49. http://dx.doi.org/10.1021/acs.jpcb.7b09636.

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6

FUKUKAWA, K., Y. FUJIWARA, and Y. SUZUKI. "GAUSSIAN NONLOCAL POTENTIALS FOR THE QUARK-MODEL BARYON–BARYON INTERACTIONS." Modern Physics Letters A 24, no. 11n13 (2009): 1035–38. http://dx.doi.org/10.1142/s021773230900053x.

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Gaussian nonlocal potentials for the quark-model baryon–baryon interactions are derived by using the Gauss-Legendre quadrature for the special functions. The reliability of the approximation is examined with respect to the phase shifts and the deuteron binding energy. The potential is accurate enough if one uses seven-point Gauss-Legendre quadrature.

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7

SÉNÉCHAL, DAVID. "CHAOS IN THE HERMITIAN ONE-MATRIX MODEL." International Journal of Modern Physics A 07, no. 07 (1992): 1491–506. http://dx.doi.org/10.1142/s0217751x9200065x.

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The recursion coefficients Ri, which appear in the orthogonal polynomial method of solution for the Hermitian one-matrix model, are determined numerically for values of N up to a thousand. For some cases a chaotic behavior appears in some range, preventing a smooth flow from odd to even multicrititical models. This behavior is studied both for single-well and multiwell potentials. For multiwell potentials, the coefficients Ri generically tend toward more than one function in the N→∞ limit, and this structure is analyzed for small i using the Gaussian approximation.

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8

Demiroğlu, İlker, Yenal Karaaslan, Tuğbey Kocabaş, Murat Keçeli, Álvaro Vázquez-Mayagoitia, and Cem Sevik. "Computation of the Thermal Expansion Coefficient of Graphene with Gaussian Approximation Potentials." Journal of Physical Chemistry C 125, no. 26 (2021): 14409–15. http://dx.doi.org/10.1021/acs.jpcc.1c01888.

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9

Exl, Lukas, Norbert J. Mauser, and Yong Zhang. "Accurate and efficient computation of nonlocal potentials based on Gaussian-sum approximation." Journal of Computational Physics 327 (December 2016): 629–42. http://dx.doi.org/10.1016/j.jcp.2016.09.045.

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10

OLSEN, R. A., та F. RAVNDAL. "EFFECTIVE POTENTIALS FOR ϕ4-THEORY IN 2+1 DIMENSIONS". Modern Physics Letters A 09, № 28 (1994): 2623–35. http://dx.doi.org/10.1142/s021773239400246x.

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Spontaneous symmetry breaking in ϕ4-theory in 2+1 dimensions is investigated using the Gaussian approximation. The theory stays in the symmetric phase at zero temperature as long as the bare coupling constant is below a critical value λc. When λ>λc the symmetric phase is again stable when the temperature is above a transition temperature T(λ). The obtained results are compared with the predictions of the standard one-loop effective potential.

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