Abstract
For electronic-structure calculation of large-scale systems, we are developing a new formalism within the Kohn-Sham equation and periodic boundary. The formulation is based on (1) the optimized ultra-soft pseudo potential, (2) real-space uniform grid for a basis set, (3) the ‘unconstraint minimization’ technique, and (4) finite-difference forms for the kinetic-energy operator and the preconditioning operator. Test calculations are done on several systems.
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References
R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985).
For review articles, D. K. Remler and P. A. Madden, Mol. Phys. 70, 921 (1990);
M. C. Payne, M. P. Teter, D.C. Allan, T. A. Arias and J. D. Joannopoulos, Rev. Mod. Phys. 64, 1045 (1992).
D. Vanderbilt, Phys. Rev. B 41, 7892 (1990);
K. Laasonen, R. Car, C. Lee and D. Vanderbilt, Phys. Rev. B 43, 6796 (1991).
K. Laasonen, A. Pasquarello, R. Car, C. Lee and D. Vanderbilt, Phys. Rev. B 47, 10142 (1993).
F. Mauri, G. Galli and R. Car, Phys. Rev. B 47, 9973 (1993);
F. Mauri and G. Galli, Phys. Rev. B 50, 4316 (1994);
J. Kim, F. Mauri and G. Galli, Phys. Rev. B 52, 1640 (1995).
J. R. Chelikowsky, N. Troullier and Y. Saad, Phys. Rev. Lett. 72, 1240 (1994);
J. R. Chelikowsky, N. Troullier, K. Wu and Y. Saad, Phys. Rev. B 50, 11355 (1994).
X. Jing, N. Troullier, D. Dean, N. Binggeli, J. R. Chelikowsky, K. Wu and Y. Saad, Phys. Rev. B 50, 12234 (1994).
T. Fujiwara, and T. Hoshi, unpublished.
N. Troullier and J. L. Martins, Phys. Rev. B43, 1993 (1991).
T. Hoshi, M. Arai, and T. Fujiwara, Phys. Rev. B 52, R5459, (1995).
M. P. Teter, M. C. Payne and D. C. Allan, J. Chem. Phys. 40, 12255 (1989).
S. Fahy, X. W. Wang, and S. G. Louie, Phys. Rev. B45, 3503 (1990).
M. T. Yin and M. L. Cohen, Phys. Rev. B24, 6121 (1981).
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Hoshi, T., Fujiwara, T. (1998). Electronic Structure Calculations and Molecular Dynamics Using the Real-Space Method and Optimized Ultra-soft Pseudopotential. In: Kumar, V., Sengupta, S., Raj, B. (eds) Frontiers in Materials Modelling and Design. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-80478-6_4
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DOI: https://doi.org/10.1007/978-3-642-80478-6_4
Publisher Name: Springer, Berlin, Heidelberg
Print ISBN: 978-3-642-80480-9
Online ISBN: 978-3-642-80478-6
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