Efficient electronic structure calculations for systems of one-dimensional periodicity with the restricted Hartree-Fock-linear combination of atomic orbitals method implemented in Fourier space

Theoretical Chemistry Accounts

Volumn 104, Issue 5, 2000, Pages 350-357

  Flamant, I ^a   Fripiat, J G ^a   Delhalle, J ^a   Harris, Frank E ^b,c  

^a UNIVERSITY OF NAMUR   (Belgium)

^b UNIVERSITY OF UTAH   (United States)

^c UNIVERSITY OF FLORIDA   (United States)

Author keywords

Band structure; Fourier space; Gaussian type functions; Polymers; Restricted Hartree Fock

Indexed keywords

EID: 0034393374     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s002140000151     Document Type: Article

References (27)

1. André JM, Delhalle J, Brédas JL (1991) Quantum chemistry aided design of organic polymers. World Scientific, London
2. Piela L, Delhalle J (1978) Int J Quantum Chem 13: 605
3. Delhalle J, Fripiat JG, Piela L (1980) Int J Quantum Chem 14: 431
4. Pisani C, Dovesi R, Roetti C (1988) In: Hartree-Fock ab initio treatment of crystalline systems, Lecture Notes in Chemistry, vol. 48. Springer, Berlin Heidelberg New York
5. Teramae H (1996) Theor Chim Acta 94: 311
6. Sun JQ, Bartlett RJ (1996) J Chem Phys 104: 8553
7. Harris FE, Monkhorst HJ (1970) Phys Rev B 2: 4400
8. Harris FE (1972) J Chem Phys 56: 4422
9. Delhalle J, Harris FE (1978) Theor Chim Acta 48: 127
10. Delhalle J, Harris FE (1985) Phys Rev B 31: 6755
11. Delhalle J, Cizek J, Flamant I, Calais JL, Fripiat JG (1994) J Chem Phys 101: 10717
12. Flamant I (1998) PhD thesis. Presses Universitaires de Namur, University of Namur
13. Flamant I, Fripiat JG, Delhalle J (1996) Int J Quantum Chem 60: 1487
14. Flamant I, Delhalle J, Fripiat JG (1997) Int J Quantum Chem 63: 709
15. Flamant I, Fripiat JG, Delhalle J (1997) Theor Chem Acc 98: 155
16. Flamant I, Fripiat JG, Delhalle J (1998) Int J Quantum Chem 70: 1045
17. Fripiat JG, Mosley DH, Champagne B, André JM PLH-93 from METECC-94
18. Dovesi R, Saunders VR, Roetti C, Causà M, Harrison NM, Orlando R, Aprà E (1996) Crystal95 user's manual. University of Torino, Torino
19. Agrest MM, Maksimov MS (1971) Theory of incomplete cylindrical functions and their applications. Springer, Berlin Heidelberg New York
20. Abramowitz M, Stegun I (1964) Handbook of mathematical functions. Dover, New York
21. Harris FE (1997) Int J Quantum Chem 63: 913
22. Harris FE (1998) Int J Quantum Chem 70: 623
23. Kohn W (1959) Phys Rev 115: 1460
24. Bulyanitsa DS, Svetlow Yu E (1962) Sov Phys Solid State 4: 981
25. Des Cloizeaux J (1963) Phys Rev 129: 554
26. (a) Des Cloizeaux J (1964) Phys Rev A 135: 685;
27. (b) Des Cloizeaux J (1964) Phys Rev A 135: 698