Localized Orbital Scaling Correction to Linear-Response Time-Dependent Density Functional Approximations DOI
Ye Li, Chen Li

Journal of Chemical Theory and Computation, Год журнала: 2025, Номер unknown

Опубликована: Май 20, 2025

The localized orbital scaling correction (LOSC) method, which was developed for eliminating the delocalization error in density functional approximations (DFAs), is extended to linear-response regime calculating excitation energies with time-dependent theory (TDDFT). Corrections exchange-correlation kernel are derived within frozen-orbitalet approximation. Extensive numerical tests on various data sets show that LOSC-DFAs able maintain good performance of parent DFAs valence excitations while systematically improving Rydberg and charge-transfer by reducing error. For excitations, LOSC can produce correct asymptotic behaviors donor-acceptor separation R as well energy at infinite limit. Moreover, through example trans-polyacetylene oligomers, we demonstrate does not deteriorate increasing system size, holding promise application bulk systems.

Язык: Английский

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

и другие.

The Journal of Chemical Physics, Год журнала: 2025, Номер 162(9)

Опубликована: Март 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

Язык: Английский

Процитировано

0
Localized Orbital Scaling Correction to Linear-Response Time-Dependent Density Functional Approximations DOI
Ye Li, Chen Li

Journal of Chemical Theory and Computation, Год журнала: 2025, Номер unknown

Опубликована: Май 20, 2025

The localized orbital scaling correction (LOSC) method, which was developed for eliminating the delocalization error in density functional approximations (DFAs), is extended to linear-response regime calculating excitation energies with time-dependent theory (TDDFT). Corrections exchange-correlation kernel are derived within frozen-orbitalet approximation. Extensive numerical tests on various data sets show that LOSC-DFAs able maintain good performance of parent DFAs valence excitations while systematically improving Rydberg and charge-transfer by reducing error. For excitations, LOSC can produce correct asymptotic behaviors donor-acceptor separation R as well energy at infinite limit. Moreover, through example trans-polyacetylene oligomers, we demonstrate does not deteriorate increasing system size, holding promise application bulk systems.

Язык: Английский

Процитировано

0