Accurate and efficient prediction of double excitation energies using the particle–particle random phase approximation DOI
Jincheng Yu, Jiachen Li, Tianyu Zhu

et al.

The Journal of Chemical Physics, Journal Year: 2025, Volume and Issue: 162(9)

Published: March 3, 2025

Double excitations are crucial to understanding numerous chemical, physical, and biological processes, but accurately predicting them remains a challenge. In this work, we explore the particle–particle random phase approximation (ppRPA) as an efficient accurate approach for computing double excitation energies. We benchmark ppRPA using various exchange-correlation functionals 21 molecular systems two point defect systems. Our results show that with containing appropriate amounts of exact exchange provides accuracy comparable high-level wave function methods such CCSDT CASPT2, significantly reduced computational cost. Furthermore, demonstrate use starting from excited (N − 2)-electron state calculated by ΔSCF first time, well its application in bulk periodic These findings suggest is promising tool calculation partial energies both

Language: Английский

Accurate and efficient prediction of double excitation energies using the particle–particle random phase approximation DOI
Jincheng Yu, Jiachen Li, Tianyu Zhu

et al.

The Journal of Chemical Physics, Journal Year: 2025, Volume and Issue: 162(9)

Published: March 3, 2025

Double excitations are crucial to understanding numerous chemical, physical, and biological processes, but accurately predicting them remains a challenge. In this work, we explore the particle–particle random phase approximation (ppRPA) as an efficient accurate approach for computing double excitation energies. We benchmark ppRPA using various exchange-correlation functionals 21 molecular systems two point defect systems. Our results show that with containing appropriate amounts of exact exchange provides accuracy comparable high-level wave function methods such CCSDT CASPT2, significantly reduced computational cost. Furthermore, demonstrate use starting from excited (N − 2)-electron state calculated by ΔSCF first time, well its application in bulk periodic These findings suggest is promising tool calculation partial energies both

Language: Английский

Citations

0