RECORD
Symmetric Quasi Classical Dynamics with Quasi Diabatic Propagation Scheme
Chemical Physics · Submitted 19 Apr 2018
abstract compiled · 2026-09-23 · no language-model review
The authors' main claim This study opens up the possibility for combining accurate diabatic quantum dynamics methods such as SQC with any adiabatic electronic structure calculations for non-adiabatic on-the-fly propagations.
The compiled record
The paper's own sentences, arranged. Each label is drawn from a closed vocabulary; the number beside it is the probability the classifier gave that label. Numbers in the tables are the authors', checked by code. No sentence in this record was written by a model.
Open the compiled record
The abstract, sentence by sentence
We apply a recently developed quasi-diabatic (QD) scheme to the symmetric quasi-classical (SQC) approach for accurate quantum dynamics propagation. By using the adiabatic states as the quasi-diabatic states during a short-time quantum dynamics propagation, the QD scheme allows directly interfacing diabatic SQC method with commonly used adiabatic electronic structure calculations, thus alleviate tedious theoretical efforts to reformulate SQC in the adiabatic representation. Further, the QD scheme ensures a stable propagation of the dynamics and allows using a much larger time step compared to directly propagating SQC dynamics in the adiabatic representation. This is due to the fact that the QD scheme does not explicitly require non-adiabatic couplings that could exhibit highly peaked values during non-adiabatic dynamics propagation. We perform the QD-SQC calculations with a wide range of model non-adiabatic systems to demonstrate the accuracy of the proposed scheme. This study opens up the possibility for combining accurate diabatic quantum dynamics methods such as SQC with any adiabatic electronic structure calculations for non-adiabatic on-the-fly propagations.
background contribution method result interpretation main claim
| # | sentence | role | the authors' own work | states the main conclusion | strength |
|---|---|---|---|---|---|
| s0 | We apply a recently developed quasi-diabatic (QD) scheme to the symmetric quasi-classical (SQC) approach for accurate quantum dynamics propagation. | contribution 0.95 | 0.91 | 0.09 | asserted 0.99 |
| s1 | By using the adiabatic states as the quasi-diabatic states during a short-time quantum dynamics propagation, the QD scheme allows directly interfacing diabatic SQC method with commonly used adiabatic electronic structure calculations, thus alleviate tedious theoretical efforts to reformulate SQC in the adiabatic representation. | method 0.91 | 0.58 | 0.15 | asserted 0.99 |
| s2 | Further, the QD scheme ensures a stable propagation of the dynamics and allows using a much larger time step compared to directly propagating SQC dynamics in the adiabatic representation. | result 0.86 | 0.72 | 0.15 | asserted 0.99 |
| s3 | This is due to the fact that the QD scheme does not explicitly require non-adiabatic couplings that could exhibit highly peaked values during non-adiabatic dynamics propagation. | interpretation 0.92 | 0.47 | 0.07 | asserted 0.88 |
| s4 | We perform the QD-SQC calculations with a wide range of model non-adiabatic systems to demonstrate the accuracy of the proposed scheme. | method 0.60 | 0.96 | 0.07 | asserted 0.98 |
| s5 | This study opens up the possibility for combining accurate diabatic quantum dynamics methods such as SQC with any adiabatic electronic structure calculations for non-adiabatic on-the-fly propagations. | interpretation 0.85 | 0.31 | 0.68 | hedged possibility 0.94 |
What was examined, and what was not
- arXiv listing abstract v2
- full text
- figures and tables
- references and citing sentences
- relations to other papers
- P abstract
- S sections
- T body sentences
- C citations
- R cross-paper relations
The paper
Original abstract
We apply a recently developed quasi-diabatic (QD) scheme to the symmetric quasi-classical (SQC) approach for accurate quantum dynamics propagation. By using the adiabatic states as the quasi-diabatic states during a short-time quantum dynamics propagation, the QD scheme allows directly interfacing diabatic SQC method with commonly used adiabatic electronic structure calculations, thus alleviate tedious theoretical efforts to reformulate SQC in the adiabatic representation. Further, the QD scheme ensures a stable propagation of the dynamics and allows using a much larger time step compared to directly propagating SQC dynamics in the adiabatic representation. This is due to the fact that the QD scheme does not explicitly require non-adiabatic couplings that could exhibit highly peaked values during non-adiabatic dynamics propagation. We perform the QD-SQC calculations with a wide range of model non-adiabatic systems to demonstrate the accuracy of the proposed scheme. This study opens up the possibility for combining accurate diabatic quantum dynamics methods such as SQC with any adiabatic electronic structure calculations for non-adiabatic on-the-fly propagations.
Human review
Discussion
Know something about this paper? Leave a comment, or highlight any passage above to comment on it.