Sökning: "Elias Rudberg"

Hittade 3 avhandlingar innehållade orden Elias Rudberg.

1. 1. Fock Matrix Construction for Large Systems

   Författare :Elias Rudberg; Pawel Salek; Itai Panas; KTH; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; quantum chemistry; Theoretical chemistry; Teoretisk kemi;

   Sammanfattning : This licentiate 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

3. 2. 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

4. 3. Efficient Density Matrix Methods for Large Scale Electronic Structure Calculations

   Författare :Anastasia Kruchinina; Emanuel H. Rubensson; Elias Rudberg; David Bowler; Uppsala universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; electronic structure; linear scaling; density matrix; density functional theory; Hartree-Fock; recursive polynomial expansion; density matrix purification; eigenvectors; molecular orbitals; stopping criteria; inverse factorization; matrix sparsity; parallelization; Scientific Computing; Beräkningsvetenskap;

   Sammanfattning : Efficient and accurate methods for computing the density matrix are necessary to be able to perform large scale electronic structure calculations. For sufficiently sparse matrices, the computational cost of recursive polynomial expansions to construct the density matrix scales linearly with increasing system size. LÄS MER