Yang Guo, Ning Zhang, Minrui Wei, Lu Zhang, Weijie Hua
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引用次数: 0
Abstract
We
present a near-full configuration interaction framework
based
on iterative configuration interaction with selection and second-order
perturbation theory (iCIPT2) for simulating vibrationally resolved
X-ray absorption spectra. By combining high-fidelity potential energy
curves with quantum wavepacket dynamics, our approach captures strong
correlation and nuclear dynamics. Benchmarking on six diatomic systems
yields sub-0.1 eV accuracy and quantitative agreement with high-resolution
experiments. This work demonstrates a promising approach for interpreting
vibrationally resolved core-level spectroscopy, established here for
diatomic systems as an initial step, and lays a theoretical foundation
for applications in more-complex ultrafast experiments at large-scale
X-ray facilities.
期刊介绍：
The Journal of Chemical Theory and Computation invites new and original contributions with the understanding that, if accepted, they will not be published elsewhere. Papers reporting new theories, methodology, and/or important applications in quantum electronic structure, molecular dynamics, and statistical mechanics are appropriate for submission to this Journal. Specific topics include advances in or applications of ab initio quantum mechanics, density functional theory, design and properties of new materials, surface science, Monte Carlo simulations, solvation models, QM/MM calculations, biomolecular structure prediction, and molecular dynamics in the broadest sense including gas-phase dynamics, ab initio dynamics, biomolecular dynamics, and protein folding. The Journal does not consider papers that are straightforward applications of known methods including DFT and molecular dynamics. The Journal favors submissions that include advances in theory or methodology with applications to compelling problems.
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