2026
4 posts
01-24
深層学習による交換相関汎関数の構築:Skalaアーキテクチャの数理と物理的意義
#Computational Chemistry #Density Functional Theory #Machine Learning #Exchange-Correlation Functional #Neural Networks
01-22
電気陰性度:密度汎関数理論からの視座
#Theoretical Chemistry #Density Functional Theory #Electronegativity #Chemical Potential #Quantum Chemistry
01-04
NCIplot (Non-Covalent Interaction plot) の数理的基盤とアルゴリズム:密度汎関数理論からの導出と応用
#Computational Chemistry #NCIplot #Quantum Chemistry #Density Functional Theory #QTAIM #Python
01-02
Universal Solvation Model Based on Solute Electron Density (SMD): 理論的構成とパラメータ化の体系
#Computational Chemistry #SMD #Solvation Model #Truhlar #IEF-PCM #Thermodynamics #Density Functional Theory