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ss0832

ss0832のサイト。主に計算化学の検証データベース及び勉強の備忘録兼、Linux/PowerShellの技術メモ。検証ログをアーカイブしています。管理人は現状GitHubと当ブログでのみ活動しております。 This is ss0832's website. Primarily a verification database and study notes for computational chemistry, as well as technical memos for Linux and PowerShell. Archiving verification logs. I am currently active only on GitHub and this blog, mainly for computational chemistry projects.

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Recent Posts

2026

6 posts

デカルト座標系における角度ポテンシャル勾配の特異点除去：数値的正則化手法の数理的導出と実装

#Computational Chemistry #Numerical Analysis

勾配降下法に基づく最適化アルゴリズムの数理的構造と収束特性に関する包括的レビュー

#Machine Learning #Optimization #Gradient Descent #Numerical Analysis #Deep Learning #Adam #SGD

G行列のスペクトル分解に基づく非局在化内部座標（DIC）の数理的構造と最適化アルゴリズムへの適用

#Computational Chemistry #Geometry Optimization #Delocalized Internal Coordinates #Numerical Analysis #Linear Algebra #JCP

冗長内部座標系を用いた平衡構造および遷移状態最適化の数理的展開と計算効率の評価

#Computational Chemistry #Geometry Optimization #Redundant Internal Coordinates #Quantum Chemistry #Numerical Analysis #Gaussian

冗長内部座標系を用いた平衡構造および遷移状態最適化の数理的展開と計算効率の評価

#Computational Chemistry #Geometry Optimization #Redundant Internal Coordinates #Quantum Chemistry #Numerical Analysis #Gaussian

振動自己無撞着場（VSCF）法の理論的基礎と数値的実装：結合振動子系への変分アプローチ

#Computational Chemistry #Quantum Dynamics #VSCF #Vibrational Spectroscopy #Variational Method #Numerical Analysis