Fast Time-Dependent Density Functional Theory Calculations of the X-ray Absorption Spectroscopy of Large Systems

摘要: The computational cost of calculations K-edge X-ray absorption spectra using time-dependent density functional (TDDFT) within the Tamm–Dancoff approximation is significantly reduced through introduction a severe integral screening procedure that includes only integrals involve core s basis function absorbing atom(s) coupled with quality numerical quadrature for associated exchange and correlation functionals. memory required construction TDDFT matrix orbitals excitation space exploiting further truncation virtual orbital space. resulting method, denoted fTDDFTs, leads to much faster makes study large systems tractable. capability method demonstrated at carbon chlorophyll a, C60 C70.