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Novel algorithms for quantum simulation of 3D atom-diatom reactive scattering. / Gevorkyan, Ashot S.; Balint-Kurti, Gabriel G.; Bogdanov, Alexander; Nyman, Gunnar.

Computational Science and Its Applications - ICCSA 2007 - International Conference, Proceedings. PART 3. ed. Springer Nature, 2007. p. 1114-1123 (Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics); Vol. 4707 LNCS, No. PART 3).

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Harvard

Gevorkyan, AS, Balint-Kurti, GG, Bogdanov, A & Nyman, G 2007, Novel algorithms for quantum simulation of 3D atom-diatom reactive scattering. in Computational Science and Its Applications - ICCSA 2007 - International Conference, Proceedings. PART 3 edn, Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics), no. PART 3, vol. 4707 LNCS, Springer Nature, pp. 1114-1123, International Conference on Computational Science and its Applications, ICCSA 2007, Kuala Lumpur, Malaysia, 26/08/07. https://doi.org/10.1007/978-3-540-74484-9_98

APA

Gevorkyan, A. S., Balint-Kurti, G. G., Bogdanov, A., & Nyman, G. (2007). Novel algorithms for quantum simulation of 3D atom-diatom reactive scattering. In Computational Science and Its Applications - ICCSA 2007 - International Conference, Proceedings (PART 3 ed., pp. 1114-1123). (Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics); Vol. 4707 LNCS, No. PART 3). Springer Nature. https://doi.org/10.1007/978-3-540-74484-9_98

Vancouver

Gevorkyan AS, Balint-Kurti GG, Bogdanov A, Nyman G. Novel algorithms for quantum simulation of 3D atom-diatom reactive scattering. In Computational Science and Its Applications - ICCSA 2007 - International Conference, Proceedings. PART 3 ed. Springer Nature. 2007. p. 1114-1123. (Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics); PART 3). https://doi.org/10.1007/978-3-540-74484-9_98

Author

Gevorkyan, Ashot S. ; Balint-Kurti, Gabriel G. ; Bogdanov, Alexander ; Nyman, Gunnar. / Novel algorithms for quantum simulation of 3D atom-diatom reactive scattering. Computational Science and Its Applications - ICCSA 2007 - International Conference, Proceedings. PART 3. ed. Springer Nature, 2007. pp. 1114-1123 (Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics); PART 3).

BibTeX

@inproceedings{81615b6dcdae4748a1fb77718cf5b7cb,
title = "Novel algorithms for quantum simulation of 3D atom-diatom reactive scattering",
abstract = "A new approach is described to the evaluation of the S-matrix in three-dimensional atom-diatom reactive quantum scattering theory. A theory based on natural collision coordinates is developed, where the reaction coordinate can be viewed as fulfilling the same role as time in a time-dependent formulation. By writing the full wavefunction in coupled-channel form it is proved that the 3D multi-channel quantum reactive scattering problem can be treated in the same way as an inelastic single-arrangement problem. In particularly in the work two type coupled-channel representations, which lead to to two different systems of coupled-channel differential equations. The first system of coupledchannel equations is solved with the help of the R-matrix propagation method yielding simultaneously the full wavefunction and all S-matrix elements without further calculation. The second one is treated similarly. In this way we avoid a great volume of grid computations for 1D Schr{\"o}dinger problem. The both algorithms use the intrinsic symmetry of scattering body-system, which allows to carry out maximally effective parallel computations of 3D scattering problem.",
keywords = "Coupled-channel differential equations, Parallel algorithm, Quantum scattering, R-matrix method, S-matrix elements",
author = "Gevorkyan, {Ashot S.} and Balint-Kurti, {Gabriel G.} and Alexander Bogdanov and Gunnar Nyman",
note = "Copyright: Copyright 2020 Elsevier B.V., All rights reserved.; International Conference on Computational Science and its Applications, ICCSA 2007 ; Conference date: 26-08-2007 Through 29-08-2007",
year = "2007",
doi = "10.1007/978-3-540-74484-9_98",
language = "English",
isbn = "9783540744825",
series = "Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)",
publisher = "Springer Nature",
number = "PART 3",
pages = "1114--1123",
booktitle = "Computational Science and Its Applications - ICCSA 2007 - International Conference, Proceedings",
address = "Germany",
edition = "PART 3",

}

RIS

TY - GEN

T1 - Novel algorithms for quantum simulation of 3D atom-diatom reactive scattering

AU - Gevorkyan, Ashot S.

AU - Balint-Kurti, Gabriel G.

AU - Bogdanov, Alexander

AU - Nyman, Gunnar

N1 - Copyright: Copyright 2020 Elsevier B.V., All rights reserved.

PY - 2007

Y1 - 2007

N2 - A new approach is described to the evaluation of the S-matrix in three-dimensional atom-diatom reactive quantum scattering theory. A theory based on natural collision coordinates is developed, where the reaction coordinate can be viewed as fulfilling the same role as time in a time-dependent formulation. By writing the full wavefunction in coupled-channel form it is proved that the 3D multi-channel quantum reactive scattering problem can be treated in the same way as an inelastic single-arrangement problem. In particularly in the work two type coupled-channel representations, which lead to to two different systems of coupled-channel differential equations. The first system of coupledchannel equations is solved with the help of the R-matrix propagation method yielding simultaneously the full wavefunction and all S-matrix elements without further calculation. The second one is treated similarly. In this way we avoid a great volume of grid computations for 1D Schrödinger problem. The both algorithms use the intrinsic symmetry of scattering body-system, which allows to carry out maximally effective parallel computations of 3D scattering problem.

AB - A new approach is described to the evaluation of the S-matrix in three-dimensional atom-diatom reactive quantum scattering theory. A theory based on natural collision coordinates is developed, where the reaction coordinate can be viewed as fulfilling the same role as time in a time-dependent formulation. By writing the full wavefunction in coupled-channel form it is proved that the 3D multi-channel quantum reactive scattering problem can be treated in the same way as an inelastic single-arrangement problem. In particularly in the work two type coupled-channel representations, which lead to to two different systems of coupled-channel differential equations. The first system of coupledchannel equations is solved with the help of the R-matrix propagation method yielding simultaneously the full wavefunction and all S-matrix elements without further calculation. The second one is treated similarly. In this way we avoid a great volume of grid computations for 1D Schrödinger problem. The both algorithms use the intrinsic symmetry of scattering body-system, which allows to carry out maximally effective parallel computations of 3D scattering problem.

KW - Coupled-channel differential equations

KW - Parallel algorithm

KW - Quantum scattering

KW - R-matrix method

KW - S-matrix elements

UR - http://www.scopus.com/inward/record.url?scp=38149126310&partnerID=8YFLogxK

U2 - 10.1007/978-3-540-74484-9_98

DO - 10.1007/978-3-540-74484-9_98

M3 - Conference contribution

AN - SCOPUS:38149126310

SN - 9783540744825

T3 - Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)

SP - 1114

EP - 1123

BT - Computational Science and Its Applications - ICCSA 2007 - International Conference, Proceedings

PB - Springer Nature

T2 - International Conference on Computational Science and its Applications, ICCSA 2007

Y2 - 26 August 2007 through 29 August 2007

ER -

ID: 77309566