Effect of Exact Exchange on the Energy Landscape in Self-Consistent Field Theory.

• Tác giả: Hugh G A Burton, Yuthika Pillai, David J Wales
• Ngôn ngữ: eng
• Ký hiệu phân loại: 363.737 Measures to prevent, protect against, limit effects of pollution
• Thông tin xuất bản: United States : Journal of chemical theory and computation , 2025
• Bộ sưu tập: NCBI
• ID: 60774

Tóm tắt

Density functional approximations can reduce the spin symmetry breaking observed for self-consistent field (SCF) solutions compared to Hartree-Fock theory, but the amount of exact Hartree-Fock (HF) exchange appears to be a key determinant in broken