Shared Memory Parallelization of the Multiconfiguration Time-Dependent Hartree Method and Application to the Dynamics and Spectroscopy of the Protonated Water Dimer

被引：2

作者：

Brill, Michael ^{[1
]}

Vendrell, Oriol ^{[1
]}

Meyer, Hans-Dieter ^{[1
]}

机构：

[1] Univ Heidelberg, Inst Phys Chem, D-69120 Heidelberg, Germany

来源：

ADVANCES IN THE THEORY OF ATOMIC AND MOLECULAR SYSTEMS: DYNAMICS, SPECTROSCOPY, CLUSTERS, AND NANOSTRUCTURES | 2009年 / 20卷

关键词：

Quantum Dynamics; MCTDH; IR-Spectroscopy; Parallelization; INITIO POTENTIAL-ENERGY; INFRARED-SPECTRUM; VIBRATIONAL PREDISSOCIATION; PROPAGATING WAVEPACKETS; MOLECULAR-DYNAMICS; MCTDH METHOD; GAS-PHASE; QUANTUM; H5O2+; EFFICIENT;

D O I：

10.1007/978-90-481-2985-0_4

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The Heidelberg multiconfiguration time-dependent Hartree (MCTDH) code for propagation of wavepackets is parallelized using shared memory techniques. A parallelization scheme based on a scheduler worker approach is introduced. The performance of the parallel code is evaluated by benchmark tests. Using the parallelized version of the MCTDH code, the infrared absorption spectrum of the protonated water dimer (H5O2+) is simulated in full dimensionality (15D) in the spectral range 0-4,000 cm(-1). The middle spectral region, between 800 and 2,000 wavenumbers, is discussed and the couplings that shape this region of the spectrum are identified and explained, and the corresponding spectral lines are assigned.

引用

页码：67 / 80

页数：14

共 28 条

[1] Gas-phase infrared spectrum of the protonated water dimer [J].

Asmis, KR ;

Pivonka, NL ;

Santambrogio, G ;

Brümmer, M ;

Kaposta, C ;

Neumark, DM ;

Wöste, L .

SCIENCE, 2003, 299 (5611) :1375-1377

[2] TIME-DEPENDENT QUANTUM DYNAMICS OF MOLECULAR PHOTOFRAGMENTATION PROCESSES [J].

BALINTKURTI, GG ;

DIXON, RN ;

MARSTON, CC .

JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 1990, 86 (10) :1741-1749

[3] The multiconfiguration time-dependent Hartree (MCTDH) method:: a highly efficient algorithm for propagating wavepackets [J].

Beck, MH ;

Jäckle, A ;

Worth, GA ;

Meyer, HD .

PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS, 2000, 324 (01) :1-105

[4] An efficient and robust integration scheme for the equations of motion of the multiconfiguration time-dependent Hartree (MCTDH) method [J].

Beck, MH ;

Meyer, HD .

ZEITSCHRIFT FUR PHYSIK D-ATOMS MOLECULES AND CLUSTERS, 1997, 42 (02) :113-129

[5] Shared memory parallelization of the multi-configuration time-dependent Hartree method and application to the dynamics and spectroscopy of the protonated water-diner [J].

Brill, Michael ;

Wndrell, Oriol ;

Gatti, Fabien ;

Meyer, Hans-Dieter .

HIGH PERFORMANCE COMPUTING IN SCIENCE AND ENGINEERING '07, 2008, :141-+

[6] Photoinduced nonadiabatic dynamics of ethene: Six-dimensional wave packet propagations using two different approximations of the kinetic energy operators [J].

Brill, Michael R. ;

Gatti, Fabien ;

Lauvergnat, David ;

Meyer, Hans-Dieter .

CHEMICAL PHYSICS, 2007, 338 (2-3) :186-199

[7]

Caillat J, 2004, AURORA TECHNICAL REP, V19, P1

[8] A theoretical study of vibrational mode coupling in H5O2+ [J].

Dai, J ;

Bacic, Z ;

Huang, XC ;

Carter, S ;

Bowman, JM .

JOURNAL OF CHEMICAL PHYSICS, 2003, 119 (13) :6571-6580

[9] infrared spectrum of the protonated water dimer in the gas phase [J].

Fridgen, TD ;

McMahon, TB ;

MacAleese, L ;

Lemaire, J ;

Maitre, P .

JOURNAL OF PHYSICAL CHEMISTRY A, 2004, 108 (42) :9008-9010

[10] The vibrational predissociation spectra of the H5O2+•RGn(RG=Ar,Ne) clusters:: Correlation of the solvent perturbations in the free OH and shared proton transitions of the Zundel ion -: art. no. 244301 [J].

Hammer, NI ;

Diken, EG ;

Roscioli, JR ;

Johnson, MA ;

Myshakin, EM ;

Jordan, KD ;

McCoy, AB ;

Huang, X ;

Bowman, JM ;

Carter, S .

JOURNAL OF CHEMICAL PHYSICS, 2005, 122 (24)

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