MDPM99 Scientific Program

Oral Presentation / Poster Presentatrion

(The program is also available in PDF file.)

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PROGRAM (tentative)

Thursday, December 9

10:00-10:10 Opening Remark Motoi Suwa (ONRI)

Oral Session 1 NLO: Extended System

T-1 10:10-10:50 Nonlinear optical responses of strongly correlated system
E. Hanamura, N. Trung Dan, and Y. Tanabe

T-2 10:50-11:20 New approaches to modeling the nonlinear optical properties of organic materials
D. Yaron, J. Weibel, B. Armitage, and J. Zyss

T-3 11:20-11:50 Theoretical design of molecular aggregates with high static nonlinear optical properties
V. M. Yartsev

T-4 11:50-12:20 Nonlinear optical properties of a hypervalent iodine molecule: configuration analysis of hyperpolarizability
H. Nobutoki

12:20-13:20 Lunch

Oral Session 2 Photo-Induced Process

T-5 13:20-14:00 An ab-initio MO study on organic photochromic molecules
S. Nakamura, D. Guillaumont, F. Pichierri, A. Murakami, K. Kanda, M. Adachi, S. Maeda, K. Mitsuhashi, K. Uchida, and M. Irie

T-6 14:00-14:30 Thoeretical study on emission spectra of metal 8-quinolinolato compounds
M. Sugimoto, M. Anzai, K. Sakanoue, and S.Sakaki

T-7 14:30-15:00 Theoretical study on the mechanism of electron transfer at photosynthetics reaction centers
O. Kitao, K. Aoki, and T. Ogawa

 

Oral Session 3 NLO: Vibrational Effect

T-8 15:00-15:30 Electronic versus vibrational hyperpolarizabilities: structure-property relationships for conjugated organic materials
B. Champagne

T-9 15:30-16:00 Intensity-carrying vibrational modes important for nonlinear optical properties derived from algebraic properties of intensity formulas
H. Torii

Poster Session

P-n 16:00-18:30 Poster Session

18:30-20:30 Banquet (at room "Oozora-no-ma", 9F)

Friday, December 10

Oral Session 4 NLO: Methodology

F- 1 8:50-9:20 Time-dependent density functional calculations on frequency-dependent hyperpolarizabilities: current status and future prospects
S.J.A. van Gisbergen, E.J. Baerends, and J.G. Snijders

F- 2 9:20-9:50 Dynamic hyperpolarizability calculation without basis functions
J. Iwata and K. Yabana

F- 3 9:50-10:20 An efficient quantum chemical program development in material science using quasi particle formalism
H. Sekino

F- 4 10:20-10:50 Calculation of dynamic hyperpolarizabilities at the TDHF and MP2 levels based on the quasienergy derivative method
T. Kobayashi, M. Shiga, K. Sasagane, F. Aiga, and K. Yamaguchi

10:50-11:10 Coffee Break

Oral Session 5 (Excited State Theory)

F- 5 11:10-11:50 Recent advances in electronic structure theory for excited states
K. Hirao

F- 6 11:50-12:20 An MO theoretical study of the electronic spectra of p-conjugated systems and the molecular design of functional dyes -- the effect of spectrochemical softness on the electronic spectra
K. Nishimoto

12:20-13:20 Lunch

Oral Session 6 (Two-Photon Absorption)

F- 7 13:20-14:00 Multi-photon absorption and other non linear optical processes studied by analytic response theory calculations
H. Ågren, P. Cronstrand, P. Macak, Y. Luo, and P. Norman

F- 8 14:00-14:30 Theory of excitonic two-photon absorption in molecular aggregates
S. Abe

F- 9 14:30-15:00 Two-photon absorption in conjugated materials: structure/property relationships
D. Beljonne, H. Vögel, T. Kogej, S.R. Marder, J.W. Perry, and J.L. Brédas

15:00-15:20 Coffee Break

Oral Session 7 (NLO: Materials Design)

F-10 15:20-15:50 Structure-property correlation of the second hyperpolarizabilities and visualization of its spatial contribution
M. Nakano and K. Yamaguchi

F-11 15:50-16:20 Molecular design of donor-acceptor heterocyclic structures for photonics and electronics
S. Karna

F-12 16:20-16:50 Design of nonlinear optical materials by molecular orbital methods
T. Hamada

16:50-17:00 Concluding Remark Koji Ohta (ONRI) / Closing Remark Hironobu Okuyama (ONRI)

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POSTER PRESENTATION

P- 1 Adiabatic electronic excitation to a specific vibrational level of diatomic molecule using the delayed pulse method
Y. Ohta, T. Yoshimoto, and K. Nishikawa

P- 2 Alkyl azide as a source material to photolytically produce a refined beam of neutral radicals
M. Fujiyama, A. Maeda, and K. Hayashi

P- 3 Computational wavelet model of molecular mechanics for photo sensitive material simulation
T. Aratani

P- 4 An algebraic probability theory of nonlinear interaction of photon and matter without dipole approximation
T. Fukumi

P- 5 Calculation of polarizabilities using the full-CI fully variational molecular orbital method
M. Tachikawa, K. Sasagane, and Y. Osamura

P- 6 PPP molecular orbital calculations of absorption maxima for diarylpolyenes using new-g
H. Ishihara, F. Noguchi, T. Tachikawa, S. Tokita, I. Iwamoto, K. Hiruta, and K. Nishimoto

P- 7 Utilization of the spectrochemical softness parameter evaluated from the absolute hardness to the PPP molecular orbital calculations of the absorption maxima of anthraquinones
T. Tachikawa, K. Hiruta, S. Tokita, and K Nishimoto

P- 8 AM1-RPA calculation for predicting UV-visible spectra of some dyes
S. Kawauchi, H. Muta, M. Satoh, J. Komiyama, J. Watanabe, Y. Tamura, K. Mori, and K. Suzuki

P- 9 MO calculations for absorption spectral changes of dyes from solution to solid state
H. Shiozaki, Y. Sakurai, S. Nakao, and M. Kimoto

P-10 Excitons and optical absorption spectra in the conjugated polymers PPV and MEH-PPV
Y. Matsuzaki, K. Tanaka, T. Yamabe, S. Narita, and T. Shibuya

P-11 A first-principles study of polydiacetylene
H. Katagiri, Y. Shimoi, and S. Abe

P-12 Tetrathiafluvalene derivatives with photochromic diarylethene moieties
K. Uchida, G. Masuda, Y. Aoi, and M. Irie

P-13 Molecular orbital calculations of substitutent effects on conformations of N-benzylideneanilines
Y. Kogo, S. Tokita, and K. Nishimoto

P-14 Phenylacetylene molecules and dendrimers - ab initio calculations and tight binding model
Y. Shimoi and B.A. Friedman

P-15 Exciton dynamics in model dendrimers
H. Nagao, M. Nakano, K. Kamada, K. Ohta, and K. Yamaguchi

P-16 Ab inito calculations of first-order hyperpolarizabilities for donor-acceptor azobenzenes and their dimers
Y. Okuno, S. Yokoyama, and S. Mashiko

P-17 Ab initio study of substituent effect on SHG-activity of aromatic esters
T. Imase, S. Kawauchi, and J. Watanabe

P-18 Molecular design of nonlinear optical chromophores for long-term photochemical stability
S. Yokoyama, S. Mashiko, Y. Yamaguchi, and Y. Yokomichi

P-19 Molecular optical hyperpolarizability of substituted p conjugation system: missing-orbital analysis and simplified sum-over-state calculations
M. Tomonari and N. Ookubo

P-20 Density functional theory calculations of hyperpolarizabilities of various molecules
N. Matsuzawa and D.A. Dixon

P-21 Theoretical calculation of hyperpolarizability of molecules with DA-substituents by density functional theory
K. Ohta, R. Shikata, K. Kiyohara, K. Tawa, and K. Kamada

P-22 Nonlinear optical properties of specific polymethines: influence of substituents and chain length
A. Feldner, D. Scherer, M. Welscher, Th. Vogtmann, M. Schwoerer, U. Lawrentz, Th. Laue, H.-H. Johannes, and W. Grahn

P-23 Precise comparison of electronic third-order nonlinearity of thiophene homologues by ab initio calculation and femtosecond optical Kerr experiment
K. Kamada and K. Ohta

P-24 Spatial contribution of virtual excitations to the second hyperpolarizabilities of fractal antenna molecular aggregates
H. Fujita, M. Takahata, M. Nakano, S. Kiribayashi, H. Nagao, and K. Yamaguchi

P-25 Third-order nonlinear optical properties of fractal antenna molecular aggregates: effects of aggregate architecture
M. Takahata, H. Fujita, M. Nakano, S. Kiribayashi, H. Nagao, and K. Yamaguchi

P-26 Molecular orbital approach to the surface chemical treatment of CdS ultrafine particles
K. Okano, T. Hayashi, and A. Miyamoto

P-27 Molecular dyanmics simulation study of tempreature and density dependece of the optical Kerr effect of liquid carbon disulfide
K. Kiyohara, K. Kamada, and K. Ohta

P-28 Use of coherent phonon spectroscopy as a probe for distribution of defects in solids
K. Ushida, M. Hase, K. Ishioka, and M. Kitajima

P-29 Molecular reorientational photorefractive effect in charge-trapping polymer layered liquid crystal
J. Mun and C.S. Yoon

P-30 Hole transport property of N,N,N',N'-tetraphenyl-(1,1'-biphenyl)-4,4'-diamine and its analogues. A theoretical study
K. Sakanoue, M. Sugimoto, M. Motoda, and S. Sakaki

P-31 Spectral hole-burning properties of Eu-doped oxide single crystals
I. Tanaka, N. Ishii, R. Sato, T. Tamaki, and H. Sasaki

P-32 Poly{2,7-bis[2'-(4'-hexylthienyl)]-9,9-dioctylfluorene} -- A New Green Fluorescent Polymer for Light-Emitting Diodes
B. Liu, W.-L. Yu, Z.-K. Chen, Y.-H. Lai, and W. Huang

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Banquet

Banquet is planned for 18:30-20:30 on Dec. 9 at Room "Oozora-no-ma" on the 9th floor of Takarazuka Hotel (banquet fee is planned to be 3,000 yen).