Survey of eigenproblem treatment in quantum chemistry and density functional theory.
Conference
·
OSTI ID:947346
{sm_bullet}HF/DFT are one-particle approximation to the Schrodinger equation {sm_bullet} The one-particle, mean field approaches are what lead to the nonlinear eigenvalue problem {sm_bullet} DFT includes a parameterized XC functional that reproduces many-electron effects -Very accurate ground state structures and energies - Problematic for excited states, band gaps
- Research Organization:
- Sandia National Laboratories
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC04-94AL85000
- OSTI ID:
- 947346
- Report Number(s):
- SAND2004-4308C
- Country of Publication:
- United States
- Language:
- English
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