402
Références
170. J.C. Nédélec, Curved finite element methods for the solution of singular integral
equations on surface in IR
3 , Comput. Methods Appl. Mech. Engrg. 8 (1976)
61–80.
171. J.C. Nédélec, New trends in the use and analysis of integral equations, Proceedings of Symposia in Applied Mathematics 48 (1994) 151–176.
172. A. Neumaier, Molecular modeling of proteins and mathematical prediction of
protein structure, SIAM Rev. 39 (1997) 407–460.
173. L. Onsager, Electric moments of molecules in liquids, J. Am. Chem. Soc. 58
(1936) 1486–1492.
174. P. Ordejón, D.A. Drabold, M.D. Grumbach and R.M. Martin, Unconstrained
minimization approach for electronic computations that scales linearly with system size, Phys. Rev. B 48 (1993) 14646–14649.
175. A. Palser and D. Manopoulos, Canonical purification of the density matrix in
electronic structure theory, Phys. Rev. B 58 (1998) 12704–12711.
176. R.G. Parr and W. Yang, Density-functional theory of atoms and molecules,
Oxford University Press 1989.
177. M.C. Payne, M.P. Teter, D.C. Allan, T.A. Arias and J.D. Joannopoulos, Iterative minimization techniques for ab initio total-energy calculations : molecular
dynamics and conjugate gradients, Rev. Mod. Phys. 64 (1992) 1045–1097.
178. P.W. Payne, Density functionals in unrestricted Hartree-Fock theory, J. Chem.
Phys. 71 (1979) 490–496.
179. J.P. Perdew and Y. Wang, Accurate and simple analytic representation of the
gas correlation energy, Phys. Rev. B 45 (1992) 13244–13249.
180. G. Pichon, Groupes de Lie. Représentation linéaires et applications, Hermann
1973.
181. C. Pisani (ed.), Quantum mechanical ab initio calculation of the properties of
crystalline materials, Lecture Notes in Chemistry 67, Springer 1996.
182. N.A. Plate, Liquid-crystal polymers, Plenum Press 1993.
183. R. Poirier, R. Kari and I.G. Csizmadia, Handbook of gaussian basis sets, Elsevier 1985.
184. P. Pulay, Improved SCF convergence acceleration, J. Comp. Chem. 3 (1982)
556–560.
185. P. Pulay, Analytical derivative methods in quantum chemistry, Adv. Chem.
Phys. 69 (1987) 241–286.
186. P. Pyykkö, Relativistic quantum chemistry, Adv. Quantum Chem. 11 (1978)
354–409.
187. P. Pyykkö, Relativistic effects in structural chemistry, Chem. Rev. 88 (1988)
563–594.
188. A. Quarteroni and A. Valli, Numerical approximation of partial differential
equations, 2nd edition, Springer 1997.
189. D.F. Rapaport, The art of molecular dynamics simulations, Cambridge University Press 1995.
190. M. Reed and B. Simon, Methods of modern mathematical physics I. Functional
analysis, Academic Press 1980.
Références
170. J.C. Nédélec, Curved finite element methods for the solution of singular integral
equations on surface in IR
3 , Comput. Methods Appl. Mech. Engrg. 8 (1976)
61–80.
171. J.C. Nédélec, New trends in the use and analysis of integral equations, Proceedings of Symposia in Applied Mathematics 48 (1994) 151–176.
172. A. Neumaier, Molecular modeling of proteins and mathematical prediction of
protein structure, SIAM Rev. 39 (1997) 407–460.
173. L. Onsager, Electric moments of molecules in liquids, J. Am. Chem. Soc. 58
(1936) 1486–1492.
174. P. Ordejón, D.A. Drabold, M.D. Grumbach and R.M. Martin, Unconstrained
minimization approach for electronic computations that scales linearly with system size, Phys. Rev. B 48 (1993) 14646–14649.
175. A. Palser and D. Manopoulos, Canonical purification of the density matrix in
electronic structure theory, Phys. Rev. B 58 (1998) 12704–12711.
176. R.G. Parr and W. Yang, Density-functional theory of atoms and molecules,
Oxford University Press 1989.
177. M.C. Payne, M.P. Teter, D.C. Allan, T.A. Arias and J.D. Joannopoulos, Iterative minimization techniques for ab initio total-energy calculations : molecular
dynamics and conjugate gradients, Rev. Mod. Phys. 64 (1992) 1045–1097.
178. P.W. Payne, Density functionals in unrestricted Hartree-Fock theory, J. Chem.
Phys. 71 (1979) 490–496.
179. J.P. Perdew and Y. Wang, Accurate and simple analytic representation of the
gas correlation energy, Phys. Rev. B 45 (1992) 13244–13249.
180. G. Pichon, Groupes de Lie. Représentation linéaires et applications, Hermann
1973.
181. C. Pisani (ed.), Quantum mechanical ab initio calculation of the properties of
crystalline materials, Lecture Notes in Chemistry 67, Springer 1996.
182. N.A. Plate, Liquid-crystal polymers, Plenum Press 1993.
183. R. Poirier, R. Kari and I.G. Csizmadia, Handbook of gaussian basis sets, Elsevier 1985.
184. P. Pulay, Improved SCF convergence acceleration, J. Comp. Chem. 3 (1982)
556–560.
185. P. Pulay, Analytical derivative methods in quantum chemistry, Adv. Chem.
Phys. 69 (1987) 241–286.
186. P. Pyykkö, Relativistic quantum chemistry, Adv. Quantum Chem. 11 (1978)
354–409.
187. P. Pyykkö, Relativistic effects in structural chemistry, Chem. Rev. 88 (1988)
563–594.
188. A. Quarteroni and A. Valli, Numerical approximation of partial differential
equations, 2nd edition, Springer 1997.
189. D.F. Rapaport, The art of molecular dynamics simulations, Cambridge University Press 1995.
190. M. Reed and B. Simon, Methods of modern mathematical physics I. Functional
analysis, Academic Press 1980.