Research Explorer

Project

Quantum chemical aspects in electronic structure determination using semidefinite optimization of the the two-particle density matrix
Code
3G057510
Duration
01 January 2010 → 31 December 2015
Funding
Research Foundation - Flanders (FWO)
Research disciplines
  • Natural sciences
    • Condensed matter physics and nanophysics
    • Theoretical and computational chemistry
    • Other chemical sciences
Keywords
density matrix semidefinite optimization electronic structure
 
Project description

Development of an electronic structure method for molecules, based on a direct variational determination of the two-particle density matrix. Derivation of novel N-representability conditions. Application of semidefinite optimization techniques.