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PreprintCC BYChemRxiv

An Algorithm for computing Three- and Four-Body Density Matrices from CASCI Wavefunction and AI-Assisted Code Optimization

  • Kiyoshi Tanaka1
  • Takahiro Katagiri2,3
  • Tatsuya Nakano4
  • Yuji Mochizuki5,6
6 affiliations
  1. 1Hokkaido University, 5 Nishi - 8 Kita, Kita-ku, Sapporo-shi, Hokkaido, Japan, 060-0808
  2. 2Information Technology Center
  3. 3Nagoya University
  4. 4Advanced HPC Promotion and Support Center, Research Organization for Information Science and Technology, 1-5-2 Minatojima-Minamicho, Chuo-ku, Kobe, Japan, 650-0047
  5. 5Department of Chemistry and Research Center for Smart Molecules, Rikkyo University, 3-34-1 Nishi-ikebukuro, Toshima-ku, Tokyo, 171-8501
  6. 6Institute of Industrial Science, University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo
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Abstract

Three- and four-body reduced density matrices in the active space are required for second-order n-electron valence perturbation theory (NEVPT2) following complete active-space configuration interaction (CASCI) calculations. We developed an algorithm to generate these computationally demanding quantities by extending the pi-CASCI program, which is based on the graphical symmetric group approach (GSGA). A manually written prototype was subsequently optimized through AI-assisted code optimization, resulting in substantially improved performance.

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Cite

BibTeXRIS
BibTeX
@misc{tanaka2026algorithm,
  title = {{An Algorithm for computing Three- and Four-Body Density Matrices from CASCI Wavefunction and AI-Assisted Code Optimization}},
  author = {Kiyoshi Tanaka and Takahiro Katagiri and Tatsuya Nakano and Yuji Mochizuki},
  howpublished = {ChemRxiv},
  year = {2026},
  month = oct,
  doi = {10.26434/chemrxiv.15009760/v1},
  url = {https://chemrxiv.org/doi/full/10.26434/chemrxiv.15009760/v1},
  note = {CC BY},
}
RIS
TY  - UNPB
TI  - An Algorithm for computing Three- and Four-Body Density Matrices from CASCI Wavefunction and AI-Assisted Code Optimization
AU  - Kiyoshi Tanaka
AU  - Takahiro Katagiri
AU  - Tatsuya Nakano
AU  - Yuji Mochizuki
PY  - 2026
DA  - 2026/10/01
PB  - ChemRxiv
DO  - 10.26434/chemrxiv.15009760/v1
UR  - https://chemrxiv.org/doi/full/10.26434/chemrxiv.15009760/v1
AB  - Three- and four-body reduced density matrices in the active space are required for second-order n-electron valence perturbation theory (NEVPT2) following complete active-space configuration interaction (CASCI) calculations. We developed an algorithm to generate these computationally demanding quantities by extending the pi-CASCI program, which is based on the graphical symmetric group approach (GSGA). A manually written prototype was subsequently optimized through AI-assisted code optimization, resulting in substantially improved performance.
ER  -