Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › Research › peer-review
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).Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › Research › peer-review
}
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