Title of article :
The sharp-G N-representability condition
Author/Authors :
Johnson، نويسنده , , Paul A. and Ayers، نويسنده , , Paul W. and Verstichel، نويسنده , , Brecht and Van Neck، نويسنده , , Dimitri and Aggelen، نويسنده , , Helen van، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2013
Abstract :
The G-condition for the N-representability of the two-electron reduced density matrix is tightened by replacing the semidefiniteness constraint with the true upper and lower bounds of the G-type Hamiltonian operator. The lower bound is not easily computed (in contrast to the sharp P- and Q-conditions), but maps onto a well-known integer programming problem. The sharp-G, sharp-P, and sharp-Q conditions are just three members of a much broader class of conditions based on exactly solvable model Hamiltonians.
Keywords :
reduced density matrix , N-representability conditions , Exactly solvable model Hamiltonians
Journal title :
Computational and Theoretical Chemistry
Journal title :
Computational and Theoretical Chemistry