A generalized exchange-correlation functional: the Neural-Networks approach ☆

[1]  W. Kohn,et al.  Self-Consistent Equations Including Exchange and Correlation Effects , 1965 .

[2]  S. H. Vosko,et al.  Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis , 1980 .

[3]  Lei Peng,et al.  Can , 1984 .

[4]  Geoffrey E. Hinton,et al.  Learning representations by back-propagating errors , 1986, Nature.

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

[7]  Wang,et al.  Accurate and simple analytic representation of the electron-gas correlation energy. , 1992, Physical review. B, Condensed matter.

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

[9]  van Leeuwen R,et al.  Molecular Kohn-Sham exchange-correlation potential from the correlated ab initio electron density. , 1995, Physical review. A, Atomic, molecular, and optical physics.

[10]  Yoshua Bengio,et al.  Pattern Recognition and Neural Networks , 1995 .

[11]  Nicholas C. Handy,et al.  Exchange‐correlation potentials , 1996 .

[12]  A. Becke.  Density-functional thermochemistry. V. Systematic optimization of exchange-correlation functionals , 1997 .

[13]  Krishnan Raghavachari,et al.  Assessment of Gaussian-2 and density functional theories for the computation of ionization potentials and electron affinities , 1998 .

[14]  Fred A. Hamprecht,et al.  Development and assessment of new exchange-correlation functionals , 1998 .

[15]  John P. Perdew,et al.  Erratum: Accurate Density Functional with Correct Formal Properties: A Step Beyond the Generalized Gradient Approximation [Phys. Rev. Lett. 82, 2544 (1999)] , 1999 .

[16]  John P. Perdew,et al.  Accurate Density Functional with Correct Formal Properties: A Step Beyond the Generalized Gradient Approximation , 1999 .

[17]  Ruisheng Zhang,et al.  Prediction of Enthalpy of Alkanes by the Use of Radial Basis Function Neural Networks , 2001, Comput. Chem..

[18]  Lihong Hu,et al.  Combined first-principles calculation and neural-network correction approach for heat of formation , 2003 .

[19]  GuanHua Chen,et al.  A Combined First-principles Calculation and Neural Networks Correction Approach for Evaluating Gibbs Energy of Formation , 2004 .