TDDFT in Chemistry and Biochemistry III - TDDFT.org
TDDFT in Chemistry and Biochemistry III - TDDFT.org
TDDFT in Chemistry and Biochemistry III - TDDFT.org
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Strategies for Solv<strong>in</strong>g Matrix EquationsChoose subspace S ⊂ LCompute projectionΛ S Λ of Λ on SIncrease subspaceS ′ = S ∪ U|δX, δY 〉Solve projected l<strong>in</strong>ear equation(Λ S − ω∆)|X S ,Y S 〉 = −|P S ,Q S 〉noyesConvergedCheck convergence|||δX, δY 〉|| < thrCompute gradient|δX, δY 〉 =(Λ − ω∆)|X S ,Y S 〉 + |P, Q〉Dmitrij Rappoport (Harvard U.) <strong>TDDFT</strong> <strong>in</strong> <strong>Chemistry</strong> <strong>III</strong> <strong>TDDFT</strong> W<strong>in</strong>ter School 2010 19 / 22
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