Skip to content
DraconiticResearch
Search Sources API
203,948 studies31 sourcesUpdated 20 min ago
PreprintCC BY-NC-NDChemRxiv

Project ⟨χ|χ⟩: Extending Dragonball towards Quantum Vibrational Spectroscopy

  • Giacomo Botti1,2
  • Antonino Famulari3,4
  • Sophya Garashchuk1,2
  • Giacomo Mandelli3,4
4 affiliations
  1. 1Department of Chemistry and Biochemistry
  2. 2University of South Carolina
  3. 3Department of Chemistry, Materials, and Chemical Engineering “Giulio Natta
  4. 4Politecnico di Milano
Open at sourcePDFDOICite

Abstract

Semiclassical dynamics is able to add nuclear quantum effects to classical trajectories, in an approximate yet effective manner. However, moving from classical to semiclassical dynamics requires the careful consideration and implementation of many tools, especially in the case of ab initio semiclassical dynamics. In this paper, we present Project ⟨χ|χ⟩, a set of tools designed to extend the capability of the recently released Dragonball beyond quasi-classical trajectories. First, we improve Dragonball accessibility by providing a set of PySCF scripts to substitute ab initio software. Second, we expand Dragonball infrastructure by adding Adiabatic Switching and Hessian Database to make it semiclassical-ready, and CandyBeam to safely store the data. Finally, we showcase these tools by computing the semiclassical spectra of H2, H2O, CO2 and H2 ·C60 using Frieza, a code to compute Gaussian Wavepacket autocorrelation spectra, fully compatible with Dragonball.

Related

  1. Ultra-broadband quantum infrared spectroscopy extending to 20 {\textmu}m
    Yu Mukai, Ryo Okamoto, Shigeki Takeuchi
    arXivPreprintarXiv licenceFull textOptics & photonicsQuantum physics & quantum informationarXiv
  2. Vibrational spectroscopy identifies the bond asymmetry of hexagonal diamond
    Li Zhu
    arXivPreprintCC BY 4.0Full textPhysical chemistryCondensed matterarXiv
  3. Probing the vibrational and electronic structures of azide contact ion pairs in DMSO with fourier-transform infrared and soft x-ray absorption spectroscopy
    Debkumar Rana, Sambit K. Das, Anna Luisa Upterworth +9
    ChemRxivPreprintCC BY-NC-NDFull textAtomic, molecular & optical physicsChemRxiv
  4. Extending the limits of rotationally resolved mid-IR spectroscopy: an accurate model of trioxane derived from combining Fourier transform and sub-Doppler measurements
    Pierre Asselin, Dang-Bao-An Tran, Alexander Shelkovnikov +3
    HALPreprintCC BY 4.0Full textAtomic, molecular & optical physicsApplied physics & instrumentationHALarXiv
  5. A General Method for Extending Isoscattering Non-Isospectral Quantum Graphs
    Omer Farooq, Michal Lawniczak, Leszek Sirko
    arXivPreprintCC BY 4.0Full textQuantum physics & quantum informationarXiv

Cite

BibTeXRIS
BibTeX
@misc{botti2026project,
  title = {{Project ⟨χ|χ⟩: Extending Dragonball towards Quantum Vibrational Spectroscopy}},
  author = {Giacomo Botti and Antonino Famulari and Sophya Garashchuk and Giacomo Mandelli},
  howpublished = {ChemRxiv},
  year = {2026},
  month = oct,
  doi = {10.26434/chemrxiv.15009730/v1},
  url = {https://chemrxiv.org/doi/full/10.26434/chemrxiv.15009730/v1},
  note = {CC BY-NC-ND},
}
RIS
TY  - UNPB
TI  - Project ⟨χ|χ⟩: Extending Dragonball towards Quantum Vibrational Spectroscopy
AU  - Giacomo Botti
AU  - Antonino Famulari
AU  - Sophya Garashchuk
AU  - Giacomo Mandelli
PY  - 2026
DA  - 2026/10/01
PB  - ChemRxiv
DO  - 10.26434/chemrxiv.15009730/v1
UR  - https://chemrxiv.org/doi/full/10.26434/chemrxiv.15009730/v1
AB  - Semiclassical dynamics is able to add nuclear quantum effects to classical trajectories, in an approximate yet effective manner. However, moving from classical to semiclassical dynamics requires the careful consideration and implementation of many tools, especially in the case of ab initio semiclassical dynamics. In this paper, we present Project ⟨χ|χ⟩, a set of tools designed to extend the capability of the recently released Dragonball beyond quasi-classical trajectories. First, we improve Dragonball accessibility by providing a set of PySCF scripts to substitute ab initio software. Second, we expand Dragonball infrastructure by adding Adiabatic Switching and Hessian Database to make it semiclassical-ready, and CandyBeam to safely store the data. Finally, we showcase these tools by computing the semiclassical spectra of H2, H2O, CO2 and H2 ·C60 using Frieza, a code to compute Gaussian Wavepacket autocorrelation spectra, fully compatible with Dragonball.
ER  -