Sökning: "Stefan Goedecker"

Hittade 1 avhandling innehållade orden Stefan Goedecker.

1. 1. Matrix Algebra for Quantum Chemistry

   Författare :Emanuel H. Rubensson; Pawel Salek; Stefan Goedecker; KTH; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; linear scaling; reduced complexity; electronic structure; density functional theory; Hartree-Fock; density matrix purification; congruence transformation; inverse factorization; eigenvalues; eigenvectors; numerical linear algebra; occupied subspace; canonical angles; invariant subspace; Theoretical chemistry; Teoretisk kemi;

   Sammanfattning : This thesis concerns methods of reduced complexity for electronic structure calculations.  When quantum chemistry methods are applied to large systems, it is important to optimally use computer resources and only store data and perform operations that contribute to the overall accuracy. LÄS MER