A natural orbital functional for multiconfigurational states.
暂无分享,去创建一个
X. López | J. M. Matxain | F. Ruipérez | X Lopez | M Piris | F Ruipérez | J M Matxain | J M Ugalde | M. Piris | J. Ugalde
[1] G. Herzberg,et al. Molecular Spectra and Molecular Structure , 1992 .
[3] E. Gross,et al. Density-matrix-power functional: Performance for finite systems and the homogeneous electron gas , 2008, 0812.4594.
[4] N. Helbig,et al. Size consistency of explicit functionals of the natural orbitals in reduced density matrix functional theory. , 2010, The Journal of chemical physics.
[5] T. H. Dunning. Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen , 1989 .
[6] S. Valone,et al. Consequences of extending 1‐matrix energy functionals from pure–state representable to all ensemble representable 1 matrices , 1980 .
[7] P. Otto,et al. One-particle density matrix functional for correlation in molecular systems , 2003 .
[8] G. Herzberg. Molecular Spectra and Molecular Structure IV. Constants of Diatomic Molecules , 1939 .
[9] M. Piris,et al. A NATURAL ORBITAL FUNCTIONAL STUDY FOR THE ELECTRIC RESPONSE PROPERTIES OF MOLECULES , 2005 .
[10] Discontinuities of the Chemical Potential in Reduced Density Matrix Functional Theory , 2007 .
[11] X. López,et al. Dispersion interactions within the Piris natural orbital functional theory: the helium dimer. , 2007, The Journal of chemical physics.
[12] D. Mazziotti. Comprar Advances in Chemical Physics, Volume 134, Reduced-Density-Matrix Mechanics: With Application to Many-Electron Atoms and Molecules | David A. Mazziotti | 9780471790563 | Wiley , 2007 .
[13] A. Cohen,et al. Variational density matrix functional calculations for the corrected Hartree and corrected Hartree–Fock functionals , 2002 .
[14] Mario Piris,et al. Iterative diagonalization for orbital optimization in natural orbital functional theory , 2009, J. Comput. Chem..
[15] T. Gilbert. Hohenberg--Kohn theorem for nonlocal external potentials , 1975 .
[16] E. Baerends,et al. Time-dependent density-matrix-functional theory , 2007 .
[17] X. López,et al. Spin conserving natural orbital functional theory. , 2009, The Journal of chemical physics.
[18] M. Piris. A new approach for the two-electron cumulant in natural orbital functional theory , 2006 .
[19] X. López,et al. Communications: Accurate description of atoms and molecules by natural orbital functional theory. , 2010, The Journal of chemical physics.
[20] X. López,et al. Communication: The role of the positivity N-representability conditions in natural orbital functional theory. , 2010, The Journal of chemical physics.
[21] O. Pankratov,et al. Adiabatic approximation in time-dependent reduced-density-matrix functional theory , 2009, 0911.0945.
[22] M. Piris. A generalized self‐consistent‐field procedure in the improved BCS theory , 1999 .
[23] Correlation holes for the helium dimer. , 2008, The Journal of chemical physics.
[24] E. Baerends,et al. A density matrix functional with occupation number driven treatment of dynamical and nondynamical correlation. , 2008, The Journal of chemical physics.
[25] P. Ayers,et al. Incorrect diatomic dissociation in variational reduced density matrix theory arises from the flawed description of fractionally charged atoms. , 2009, Physical chemistry chemical physics : PCCP.
[26] D. Mazziotti. Reduced-Density-Matrix Mechanics: With Application to Many-Electron Atoms and Molecules , 2007 .
[27] M. Piris,et al. Calculation of vertical ionization potentials with the piris natural orbital functional , 2006 .
[28] Debashis Mukherjee,et al. Cumulant expansion of the reduced density matrices , 1999 .
[29] M. Levy. Universal variational functionals of electron densities, first-order density matrices, and natural spin-orbitals and solution of the v-representability problem. , 1979, Proceedings of the National Academy of Sciences of the United States of America.
[30] E. Baerends,et al. Excitation energies with time-dependent density matrix functional theory: Singlet two-electron systems. , 2009, The Journal of chemical physics.
[31] FRANCESCO AQUILANTE,et al. MOLCAS 7: The Next Generation , 2010, J. Comput. Chem..
[32] M. Piris,et al. Description of high‐spin restricted open‐shell molecules with the Piris natural orbital functional , 2007 .
[33] D. Mazziotti. Approximate solution for electron correlation through the use of Schwinger probes , 1998 .
[34] X. López,et al. Complete basis set limit extrapolation calculations with PNOF3 , 2010 .
[35] M. Piris,et al. Assessment of a new approach for the two-electron cumulant in natural-orbital-functional theory. , 2005, The Journal of chemical physics.
[36] A. J. Coleman. THE STRUCTURE OF FERMION DENSITY MATRICES , 1963 .
[37] X. López,et al. Diradicals and diradicaloids in natural orbital functional theory. , 2011, Chemphyschem : a European journal of chemical physics and physical chemistry.
[38] J. M. Matxain,et al. Piris natural orbital functional study of the dissociation of the radical helium dimer. , 2008, The Journal of chemical physics.
[39] J. Herbert,et al. Self-interaction in natural orbital functional theory , 2003 .
[40] Miguel A L Marques,et al. Benchmark calculations for reduced density-matrix functional theory. , 2008, The Journal of chemical physics.