Sökning: "Christian Ochsenfeld"

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1. 1. Quantum Chemistry for Large Systems

   Författare :Elias Rudberg; Pawel Salek; Christian Ochsenfeld; KTH; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; quantum chemistry; fast multipole method; density matrix purification; sparse matrices; Theoretical chemistry; Teoretisk kemi;

   Sammanfattning : This thesis deals with quantum chemistry methods for large systems. In particular, the thesis focuses on the efficient construction of the Coulomb and exchange matrices which are important parts of the Fock matrix in Hartree-Fock calculations. LÄS MER