TY - GEN
T1 - Band structure of polymer extracted from oligomer calculations
AU - Pomogaeva, Anna
AU - Gu, Feng Long
AU - Kirtman, Bernard
AU - Aoki, Yuriko
PY - 2007/12/1
Y1 - 2007/12/1
N2 - A method to build band structure of polymers from oligomer calculations has been developed. The correspondence between calculated energies of finite molecular chain and wave vector is obtained by projecting molecular orbitals (MOs) on the model Bloch functions. On the example of polydiacetylene, the reliability of the method for different computational methods (Hartree-Fock (HF), Density Functional Theory (DFT) with different basis sets) is shown.
AB - A method to build band structure of polymers from oligomer calculations has been developed. The correspondence between calculated energies of finite molecular chain and wave vector is obtained by projecting molecular orbitals (MOs) on the model Bloch functions. On the example of polydiacetylene, the reliability of the method for different computational methods (Hartree-Fock (HF), Density Functional Theory (DFT) with different basis sets) is shown.
UR - http://www.scopus.com/inward/record.url?scp=71449091223&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=71449091223&partnerID=8YFLogxK
U2 - 10.1063/1.2835959
DO - 10.1063/1.2835959
M3 - Conference contribution
AN - SCOPUS:71449091223
SN - 9780735404786
T3 - AIP Conference Proceedings
SP - 118
EP - 121
BT - Computation in Modern Science and Engineering - Proceedings of the International Conference on Computational Methods in Science and Engineering 2007 (ICCMSE 2007)
T2 - International Conference on Computational Methods in Science and Engineering 2007, ICCMSE 2007
Y2 - 25 September 2007 through 30 September 2007
ER -