参考文献とさらなる学習#
主要な参考文献の厳選リスト — 基礎理論、qc-rs が実装する手法、そして築く土台となるソフトウェア。これは深く学ぶ ための出発点であり、網羅的な引用データベースではありません;各手法の章が、それが従う具体的な文献を挙げます。
教科書#
A. Szabo and N. S. Ostlund, Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory (Dover, 1996) — Hartree–Fock とポスト HF 法の標準的入門。
R. G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules (Oxford, 1989) — DFT と概念 DFT。
F. Jensen, Introduction to Computational Chemistry (Wiley) — 幅広い実践的概観。
基礎理論#
C. C. J. Roothaan, "New Developments in Molecular Orbital Theory," Rev. Mod. Phys. 23, 69 (1951) — Roothaan 方程式。
P. Hohenberg and W. Kohn, "Inhomogeneous Electron Gas," Phys. Rev. 136, B864 (1964) — Hohenberg–Kohn 定理。
W. Kohn and L. J. Sham, "Self-Consistent Equations Including Exchange and Correlation Effects," Phys. Rev. 140, A1133 (1965) — Kohn–Sham 方程式。
C. Møller and M. S. Plesset, "Note on an Approximation Treatment for Many-Electron Systems," Phys. Rev. 46, 618 (1934) — MP 摂動論。
手法#
T. H. Dunning Jr., "Gaussian basis sets for use in correlated molecular calculations," J. Chem. Phys. 90, 1007 (1989) — 相関無矛盾（cc-pVXZ）基底。
P. Pulay, "Convergence acceleration of iterative sequences (DIIS)," Chem. Phys. Lett. 73, 393 (1980); J. Comput. Chem. 3, 556 (1982)。
S. Grimme et al., "A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D3)," J. Chem. Phys. 132, 154104 (2010); E. Caldeweyher et al. (DFT-D4), J. Chem. Phys. 150, 154122 (2019)。
J. Tomasi, B. Mennucci, R. Cammi, "Quantum Mechanical Continuum Solvation Models," Chem. Rev. 105, 2999 (2005) — PCM。
解析手法（物性スイート）#
R. F. W. Bader, Atoms in Molecules: A Quantum Theory (Oxford, 1990) — QTAIM。
A. D. Becke and K. E. Edgecombe, "A simple measure of electron localization," J. Chem. Phys. 92, 5397 (1990) — ELF。
F. L. Hirshfeld, "Bonded-atom fragments for describing molecular charge densities," Theor. Chim. Acta 44, 129 (1977) — Hirshfeld 電荷。
A. E. Reed, R. B. Weinstock, F. Weinhold, "Natural population analysis," J. Chem. Phys. 83, 735 (1985) — NPA/NBO。
E. R. Johnson et al., "Revealing Noncovalent Interactions," J. Am. Chem. Soc. 132, 6498 (2010) — NCI。
J. Kruszewski and T. M. Krygowski, "Definition of aromaticity based on the harmonic oscillator model," Tetrahedron Lett. 13, 3839 (1972) — HOMA。
T. Lu and F. Chen, "Multiwfn: A multifunctional wavefunction analyzer," J. Comput. Chem. 33, 580 (2012) — qc-rs がクリーンルーム再実装し検証の基準とする解析スイート。
qc-rs が築く土台のソフトウェア#
libcint — Q. Sun, "Libcint: An efficient general integral library for Gaussian basis functions," J. Comput. Chem. 36, 1664 (2015). sunqm/libcint
libxc — S. Lehtola et al., "Recent developments in libxc," SoftwareX 7, 1 (2018). libxc/libxc
geomeTRIC — L.-P. Wang and C. Song, "Geometry optimization made simple with translation and rotation coordinates," J. Chem. Phys. 144, 214108 (2016). leeping/geomeTRIC
PCMSolver — R. Di Remigio et al. PCMSolver/pcmsolver
s-dftd3 / dftd4 — Grimme グループ。dftd3/simple-dftd3, dftd4/dftd4
gpu4pyscf — 任意の CUDA パス用にベンダーされた GPU 積分/DFT カーネル。 pyscf/gpu4pyscf
PySCF — 全編で検証参照として使用。pyscf/pyscf
qc-rs の特定機能が従う正確な引用は、ガイド の手法の章とソースツリーの crate/ファイルヘッダを参照してください。