Active-Space -Representability Constraints for Variational Two-Particle Reduced Density Matrix Calculations
- Duke Univ., Durham, NC (United States). Dept. of Chemistry
- Yale Univ., New Haven, CT (United States). Dept. of Chemistry
The ground-state energy of a system of fermions can be calculated by minimizing a linear functional of the two-particle reduced density matrix (2-RDM) if an accurate set of N-representability conditions is applied. In this Letter we introduce a class of linear N-representability conditions based on exact calculations on a reduced active space. Unlike wave-function-based approaches, the 2-RDM methodology allows us to combine information from calculations on different active spaces. By adding active-space constraints, we can iteratively improve our estimate for the ground-state energy. Applying our methodology to a 1D Hubbard model yields a significant improvement over traditional 2-positivity constraints with the same computational scaling.
- Research Organization:
- Energy Frontier Research Centers (EFRC) (United States). Center for Solar Fuels (UNC EFRC)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- DOE Contract Number:
- SC0001011
- OSTI ID:
- 1065774
- Journal Information:
- Physical Review Letters, Vol. 105, Issue 21; Related Information: UNC partners with University of North Carolina (lead); Duke University; University of Florida; Georgia Institute of Technology; University; North Carolina Central University; Research Triangle Institute; ISSN 0031-9007
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
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