| People
- Faculty
- Professor:
Bernard Kirtman |
| Field(s): |
Theoretical Chemistry |
 |
| Email: |
kirtman@chem.ucsb.edu |
| Phone: |
(805)
893-
2217 |
Fax:
(805)
893-
4120 |
| Office: |
4144 Chem |
 |
Selected
Publications |
|
Go
to Research Group website |
| Bio: |
Dr. Kirtman received his Ph.D. from Harvard University
in 1960. He was a postdoctoral at
the University of Washington (Seattle) and a member of
the UC Berkeley faculty before
coming to UC Santa Barbara in 1965. He has received the
Distinguished Teaching Award
of the UCSB Academic Senate (1983) and the ICCMSE 2005
Prize for Theoretical and
Computational Chemistry. |
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Current
Research
My research deals with the theory, as well as computation,
of electronic structure and properties. Two
general topics are of primary current interest, namely vibronic
(vibrational/electronic) effects in structure
and spectroscopy and the interaction of molecules or materials
with electric and magnetic fields. Some
specific areas under investigation include: (i) quasilinear
polymers in electric and magnetic fields;
(ii) giant vibrational contributions to linear and nonlinear
optical properties of conjugated organic
systems; (iii) construction of reduced dimensionality potential
energy surfaces for chemical reactions;
(iv) calculation of molecular Franck-Condon factors; (v) treatment
of impurities, defects, and localized
states in 1-, 2- and 3-D systems; (vi) electric field polarization
of ionic solids, carbon nanotubes,
fullerenes, and hydrogen-bonded systems; (vii) optimized effective
potentials in Density Functional
Theory; (viii) advanced methods for treating vibrational anharmonicity;
(ix) properties of electrides;
(x) design of nonlinear optical materials; and (xi) computation
of electronic structure by combining at
the same or different levels of approximation.
|
| Selected
Research Publications |
| Efficient vector potential method for calculating electronic and nuclear reponse of infinite periodic systems to finite electric fields, M. Springborg and B. Kirtman, J. Chem. Phys. 126, 104107 (2007). |
| Evaluation of alternative sum-over-states expressions for the first hyperpolarizability of push-pull pi-conjugated systems, B. Champagne and B. Kirtman, J. Chem. Phys. 125, 024101 (2006).
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Elongation method with cut-off technique for linear SCF scaling,
J. Korchowiec, F.L. Gu, B. Kirtman and
Y. Aoki, Int. J. Quantum Chem. 102, 785 (2005).
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Variational calculation of vibrational linear and nonlinear
optical properties, M. Torrent-Sucarrat, J.M. Luis
and B. Kirtman, J. Chem. Phys. 122, 204108 (2005).
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Large effect of dopant level on second hyperpolarizability
of alkali-doped polyacetylene chains, M. Spassova,
B. Champagne and B. Kirtman, Chem. Phys. Lett. 412, 217 (2005).
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Periodic Hartree-Fock and Density Functional Theory calculations
of Li-doped polyacetylene chains,
A. Ramirez-Solis, C. Zicovic-Wilson and B. Kirtman, J. Chem.
Phys. 124, 244703 (2006).
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Density Functional Theory investigation of the polarizability
and second hyperpolarizability of polydiacetylene
and polybutatriene chains. Treatment of exact exchange and
role of correlation, B. Champagne, F.A. Bulat,
W. Yang, S. Bonness and B. Kirtman, J. Chem. Phys. 125, 194114
(2006).
|
A
variational approach for calculating Franck-Condon factors including
mode-mode anharmonic coupling,
J.M. Luis, B. Kirtman and O Christiansen, J. Chem. Phys. 125,
154114 (2006). |
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