.png){kind=icon}
返回
Spin-crossover complexes: Self-interaction correction vs density correction
.png){kind=icon}
OA
AI
DOI：10.1063/5.0128950.png)
.png){kind=icon}
原文求助.png){kind=icon}
分享.png){kind=icon}
收藏
摘要
En 中文
Complexes containing a transition metal atom with a 3d(4)-3d(7) electron configuration typically have two low-lying, high-spin (HS) and low-spin (LS) states. The adiabatic energy difference between these states, known as the spin-crossover energy, is small enough to pose a challenge even for electronic structure methods that are well known for their accuracy and reliability. In this work, we analyze the quality of electronic structure approximations for spin-crossover energies of iron complexes with four different ligands by comparing energies from self-consistent and post-self-consistent calculations for methods based on the random phase approximation and the Fermi-Lowdin self-interaction correction. Considering that Hartree-Fock densities were found by Song et al., J. Chem. Theory Comput. 14, 2304 (2018), to eliminate the density error to a large extent, and that the Hartree-Fock method and the Perdew-Zunger-type self-interaction correction share some physics, we compare the densities obtained with these methods to learn their resemblance. We find that evaluating non-empirical exchange-correlation energy functionals on the corresponding self-interaction-corrected densities can mitigate the strong density errors and improves the accuracy of the adiabatic energy differences between HS and LS states.
Keyword:
STRUCTURAL DIFFERENCES
FUNCTIONAL THEORY
STATE ENERGETICS
ELECTRON-GAS
ACCURATE
ENERGY
DFT
PARADOX
CASPT2
期刊
IF:
3.1
论文数:
7.2W
被引数:
23.2W
机构
引用论文
Elevating density functional theory to chemical accuracy for water simulations through a density-corrected many-body formalism.png)
NATURE COMMUNICATIONS
OAAI
NATURE COMMUNICATIONSIF15.7
OAAI分享收藏分享收藏分享收藏Frailty modeling of bimodal age-incidence curves of nasopharyngeal carcinoma in low-risk populationsOAAI
OAAI分享收藏Renormalized second-order perturbation theory for the electron correlation energy: Concept, implementation, and benchmarksPHYSICAL REVIEW BOAAI
PHYSICAL REVIEW BIF3.7
OAAI分享收藏
查看更多内容