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

被引：7

作者：

Brill, Michael ^{[1
]}

Wndrell, Oriol ^{[1
]}

Gatti, Fabien ^{[2
]}

Meyer, Hans-Dieter ^{[1
]}

机构：

[1] Heidelberg Univ, Inst Phys Chem, INF 229, Theoretische Chem, D-69120 Heidelberg, Germany

[2] Univ Montpellier 2, LDSMS UMR 536 CNRS, F-34095 Montpellier, France

来源：

HIGH PERFORMANCE COMPUTING IN SCIENCE AND ENGINEERING '07 | 2008年

关键词：

D O I：

10.1007/978-3-540-74739-0_10

中图分类号：

TP3 [计算技术、计算机技术];

学科分类号：

0812 ;

摘要：

引用

页码：141 / +

页数：2

共 23 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] MULTIMODE: a code to calculate rovibrational energies of polyatomic molecules [J].

Bowman, JM ;

Carter, S ;

Huang, XC .

INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY, 2003, 22 (03) :533-549

[5] 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

[6] 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

[7] Vector parametrization of the N-atom problem in quantum mechanics.: III.: Separation into two subsystems:: Application to NH3 [J].

Gatti, F .

JOURNAL OF CHEMICAL PHYSICS, 1999, 111 (16) :7225-7235

[8] 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)

[9] Spectral signatures of hydrated proton vibrations in water clusters [J].

Headrick, JM ;

Diken, EG ;

Walters, RS ;

Hammer, NI ;

Christie, RA ;

Cui, J ;

Myshakin, EM ;

Duncan, MA ;

Johnson, MA ;

Jordan, KD .

SCIENCE, 2005, 308 (5729) :1765-1769

[10] Predissociation spectroscopy of the argon-solvated H5O2+ "zundel" cation in the 1000-1900 cm-1 region [J].

Headrick, JM ;

Bopp, JC ;

Johnson, MA .

JOURNAL OF CHEMICAL PHYSICS, 2004, 121 (23) :11523-11526

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