Title of article
The adiabatic connection method: a non-empirical hybrid
Author/Authors
Burke، نويسنده , , Kieron and Ernzerhof، نويسنده , , Matthias and Perdew، نويسنده , , John P.، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 1997
Pages
6
From page
115
To page
120
Abstract
For systems in which generalized gradient approximations (GGAs) work better for exchange-correlation energies than for exchange alone, a simple hybrid of GGA energies with the exact exchange energy is derived which improves the GGA result. A criterion is given which shows when this hybrid makes the greatest improvement. Results for molecules are given, showing that multiply bonded systems are most improved.
Journal title
Chemical Physics Letters
Serial Year
1997
Journal title
Chemical Physics Letters
Record number
1779414
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