Simulation of a chemical reaction, 2LiH → Li2 + H 2, driven by doubly excitation

Science and Technology of Advanced Materials

Volumn 5, Issue 5-6, 2004, Pages 609-611

  Sawada, Takahiro ^a   Kawazoe, Yoshiyuki ^b   Ohno, Kaoru ^a  

^a YOKOHAMA NATIONAL UNIVERSITY   (Japan)

^b TOHOKU UNIVERSITY   (Japan)

Author keywords

Excited states; First principles; Relaxation; Time dependent

Indexed keywords

APPROXIMATION THEORY; CHEMICAL BONDS; COMPUTER SIMULATION; EIGENVALUES AND EIGENFUNCTIONS; GROUND STATE; HAMILTONIANS; KINETIC ENERGY; LITHIUM COMPOUNDS; MOLECULAR DYNAMICS; PROBABILITY DENSITY FUNCTION; REACTION KINETICS;

EXCITED STATES; FIRST PRINCIPLES; FIRST-PRINCIPLES MOLECULAR DYNAMICS (FPMD) SIMULATIONS; TIME DEPENDENT SCHRÖDINGER EQUATIONS (TDSE);

ELECTRON ENERGY LEVELS;

EID: 9444299056     PISSN: 14686996     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.stam.2004.02.020     Document Type: Conference Paper

References (11)

1. E. Runge, E.K.U. Gross, Phys. Rev. Lett. 52 (1984) 997.
2. see for a review K. Ohno, K. Esfarjani, Y. Kawazoe, Computational Materials Science, Solid-State Sciences, From Ab Initio to Monte Carlo Methods, vol. 129, Springer-Verlag, Berlin, 1999.
3. T. Sawada, J. Wu, Y. Kawazoe, K. Ohno, Trans. Mater. Res. Soc. Jpn. (to be published)
4. J.J. Sakurai, Modem Quantum Mechanics, The Benjamin/Cummings Publishing Company, 1985 Sect. 2.1.
5. K. Ohno, F. Mauri, S.G. Louie, Phys. Rev. B 87 (1997) 1009.
6. T. Ohtsuki, K. Ohno, K. Shiga, Y. Kawazoe, Y. Maruyama, K. Masumoto, Phys. Rev. Lett. 81 (1998) 967.
7. S. Ishii, K. Ohno, Y. Kawazoe, S.G. Louie, Phys. Rev. B 63 (2001) 155104.
8. K.M. Ho, C. Elsässer, C.T. Chan, M. Fähnle, J. Phys. Condens. Matter 4 (1992) 5189.
9. K. Fukui, T. Yonezawa, H. Shingu, J. Chem. Phys. 20 (1952) 722.
10. R.B. Woodward, R. Hoffmann, J. Am. Chem. Soc. 87 (1965) 395.
11. J. Simons, Quantum Mechanics in Chemistry, Oxford University Press, Oxford, 1997.