DFTversus CI determination of the electron-transfer matrix element in some case examples

[1]  R. Willett Tetraethylammonium tetrachlorodicuprate(1-): an ordered, mixed valence (Cu2Cl4)nn-chain , 1987 .

[2]  A. Becke Density-functional thermochemistry. III. The role of exact exchange , 1993 .

[3]  J. Perdew,et al.  Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation. , 1986, Physical review. B, Condensed matter.

[4]  P. Durand,et al.  A theoretical method to determine atomic pseudopotentials for electronic structure calculations of molecules and solids , 1975 .

[5]  Parr,et al.  Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. , 1988, Physical review. B, Condensed matter.

[6]  U. V. Barth,et al.  Local-density theory of multiplet structure , 1979 .

[7]  A. Aviram Molecules for memory, logic and amplification , 1988 .

[8]  K. Müller,et al.  Earlier and Recent Aspects of Superconductivity , 1990 .

[9]  K. Mikkelsen,et al.  Electron Tunneling in Solid-State Electron-Transfer Reactions , 1987 .

[10]  B. Lundqvist,et al.  Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalism , 1976 .

[11]  Mats Jonson,et al.  Descriptions of exchange and correlation effects in inhomogeneous electron systems , 1979 .

[12]  Harold Basch,et al.  Compact effective potentials and efficient shared‐exponent basis sets for the first‐ and second‐row atoms , 1984 .

[13]  A. Becke,et al.  Density-functional exchange-energy approximation with correct asymptotic behavior. , 1988, Physical review. A, General physics.

[14]  Rubió,et al.  Origin of magnetic coupling in La2CuO4. , 1996, Physical review. B, Condensed matter.

[15]  Wang,et al.  Electronic structure and magnetic coupling in copper oxide superconductors. , 1992, Physical review. B, Condensed matter.

[16]  Harold Basch,et al.  Relativistic compact effective potentials and efficient, shared-exponent basis sets for the third-, fourth-, and fifth-row atoms , 1992 .

[17]  R. Martin Ab Initio Cluster Studies of La2CuO4 , 1992 .

[18]  E. Clementi,et al.  Electric-field induced intramolecular electron transfer in spiro .pi.-electron systems and their suitability as molecular electronic devices. A theoretical study , 1990 .

[19]  C. Zener Non-Adiabatic Crossing of Energy Levels , 1932 .

[20]  R. Bishop,et al.  Recent Progress in MANY-BODY THEORIES , 1988 .

[21]  M. Newton,et al.  Quantum chemical probes of electron-transfer kinetics: the nature of donor-acceptor interactions , 1991 .

[22]  Zhang,et al.  Effective Hamiltonian for the superconducting Cu oxides. , 1988, Physical review. B, Condensed matter.

[23]  Peter Day,et al.  Mixed Valence Chemistry-A Survey and Classification , 1968 .

[24]  Javier Fernández Sanz,et al.  AB INITIO CALCULATIONS OF THE ELECTRON-TRANSFER MATRIX ELEMENT IN CUI-CUIIMIXED-VALENCE COMPOUNDS , 1998 .