Accelerating Periodic Coupled Cluster and Algebraic Diagrammatic Construction Theories With Frozen Natural Orbitals
Abstract
We present a unified frozen natural orbital (FNO) framework for periodic Gaussian-orbital post-Hartree-Fock calculations with explicit k-point sampling. The approach includes conventional ground-state FNOs together with state-specific (SS-FNO) and state-averaged (SA-FNO) variants constructed from perturbative one-particle density matrices. We implement these approximations for periodic Moller-Plesset perturbation theory, algebraic diagrammatic construction, and equation-of-motion coupled cluster methods in the PySCF software package and benchmark them for correlation energies, equations of state, fundamental band gaps, and quasiparticle band structures of semiconductors and insulators. FNO truncation reproduces canonical results with small errors while substantially reducing computational cost. SS-FNO enables accurate large-basis band-gap calculations, including quadruple-zeta results, whereas SA-FNO efficiently compresses the virtual space for multi-state band-structure calculations. Combined with basis-set and thermodynamic-limit extrapolations, the framework provides a practical route to high-accuracy correlated calculations in periodic systems.
Related
- Relativistic Cavity Quantum Electrodynamical Algebraic Diagrammatic Construction Method for Strong Light-Matter Coupling
- Low-Cost Third-order Algebraic Diagrammatic Construction Method for Excited States Using Tensor Hypercontraction and State-Specific Frozen Natural Orbitals
- Third-Order Algebraic Diagrammatic Construction Renormalized by Particle-Particle Ladders
- Decoding Transient X-ray Absorption Spectra of Acetylacetone With Multireference Algebraic Diagrammatic Construction Theory
- Efficient Spin-Orbit Coupling in Algebraic Diagrammatic Construction Theory: A State-Interaction Approach
BibTeX
@misc{chen2026accelerating,
title = {{Accelerating Periodic Coupled Cluster and Algebraic Diagrammatic Construction Theories With Frozen Natural Orbitals}},
author = {Ning-Yuan Chen and James D. Serna and Alexander Yu. Sokolov},
howpublished = {arXiv},
year = {2026},
month = oct,
doi = {10.48550/arxiv.2609.13098},
eprint = {2609.13098},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2609.13098},
}
RIS
TY - UNPB
TI - Accelerating Periodic Coupled Cluster and Algebraic Diagrammatic Construction Theories With Frozen Natural Orbitals
AU - Ning-Yuan Chen
AU - James D. Serna
AU - Alexander Yu. Sokolov
PY - 2026
DA - 2026/10/21
PB - arXiv
DO - 10.48550/arxiv.2609.13098
UR - https://arxiv.org/abs/2609.13098
AB - We present a unified frozen natural orbital (FNO) framework for periodic Gaussian-orbital post-Hartree-Fock calculations with explicit k-point sampling. The approach includes conventional ground-state FNOs together with state-specific (SS-FNO) and state-averaged (SA-FNO) variants constructed from perturbative one-particle density matrices. We implement these approximations for periodic Moller-Plesset perturbation theory, algebraic diagrammatic construction, and equation-of-motion coupled cluster methods in the PySCF software package and benchmark them for correlation energies, equations of state, fundamental band gaps, and quasiparticle band structures of semiconductors and insulators. FNO truncation reproduces canonical results with small errors while substantially reducing computational cost. SS-FNO enables accurate large-basis band-gap calculations, including quadruple-zeta results, whereas SA-FNO efficiently compresses the virtual space for multi-state band-structure calculations. Combined with basis-set and thermodynamic-limit extrapolations, the framework provides a practical route to high-accuracy correlated calculations in periodic systems.
ER -