Sökning: "Katharina Kormann"

Hittade 2 avhandlingar innehållade orden Katharina Kormann.

1. 1. Numerical methods for quantum molecular dynamics

   Författare :Katharina Kormann; Sverker Holmgren; Uppsala universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Beräkningsvetenskap med inriktning mot numerisk analys; Scientific Computing with specialization in Numerical Analysis;

   Sammanfattning : The time-dependent Schrödinger equation models the quantum nature of molecular processes. Numerical simulations of these models help in understanding and predicting the outcome of chemical reactions. LÄS MER

3. 2. Efficient and Reliable Simulation of Quantum Molecular Dynamics

   Författare :Katharina Kormann; Sverker Holmgren; Gunilla Kreiss; Hans O. Karlsson; Christian Lubich; Uppsala universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; time-dependent Schrödinger equation; quantum optimal control; exponential integrators; spectral elements; radial basis functions; global error control and adaptivity; high-performance computing implementation; Beräkningsvetenskap med inriktning mot numerisk analys; Scientific Computing with specialization in Numerical Analysis;

   Sammanfattning : The time-dependent Schrödinger equation (TDSE) models the quantum nature of molecular processes.  Numerical simulations based on the TDSE help in understanding and predicting the outcome of chemical reactions. LÄS MER