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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

12 posts

有理関数最適化法（RFO）の系譜と革新：P-RFOによる空間分割からRS-I-RFOによる統一的解法まで

#Theoretical Chemistry #Geometry Optimization #Transition State #RFO #P-RFO #RS-RFO #Algorithm

冗長内部座標系における測地線アプローチを用いた幾何構造最適化の加速

#Computational Chemistry #Geometry Optimization #Differential Geometry #Geodesic Equation #Redundant Internal Coordinates

幾何構造最適化における初期ヘシアン推定の数理的基礎と拡張：Schlegel Hessianについて

#Computational Chemistry #Geometry Optimization #Hessian #Force Constants #Algorithm #Schlegel

冗長内部座標系における自動化された鞍点探索アルゴリズムの数理と実装：Sellaについて

#Computational Chemistry #Geometry Optimization #Saddle Point #Sella #Algorithm #Python

Synchronous-Transit Method (STM) の理論的枠組み：反応経路探索における幾何学的補間と直交最適化

#Theoretical Chemistry #Reaction Path #Transition State #LST-QST #PRDDO #Geometry Optimization

初期反応経路探索の進化：IDPP法からS-IDPP法への理論的展開と数値的安定性

#Theoretical Chemistry #NEB Method #IDPP #S-IDPP #Geometry Optimization #Reaction Path

初心者から学ぶ構造最適化と反応経路：ポテンシャル曲面の歩き方

#Theoretical Chemistry #Geometry Optimization #PES #Transition State #NEB #Beginner Guide

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

反応経路追跡の幾何学的革新：Gonzalez-Schlegel (GS) 法によるIRC計算のロバスト化と高効率化

#Computational Chemistry #Intrinsic Reaction Coordinate #GS Method #Reaction Dynamics #Algorithm #Geometry Optimization

RS-I-RFO法とヘシアンの固有値変換: 鞍点探索を極小化問題へ帰着させる数理的アプローチ

#Computational Chemistry #Geometry Optimization #Transition State Search #RS-I-RFO #Householder Transformation #Eigenvalue Problem