Search for dissertations about: "Multi-reference density functional method"

Found 2 swedish dissertations containing the words Multi-reference density functional method.

2. 1. Theoretical Actinide Chemistry – Methods and Models

   Author : Pernilla Wåhlin; Ulf Wahlgren; Luis Seijo; Stockholms universitet; []
   Keywords : Actinide; Quantum chemistry; Wave function; Density functional theory; Solvent models; Water exchange; Molecular configurations; Multi-reference density functional method; teoretisk fysik; Theoretical Physics;

   Abstract : The chemistry of actinides in aqueous solution is important, and it is essential to build adequate conceptual models and develop methods applicable for actinide systems. The complex electronic structure makes benchmarking necessary. READ MORE

4. 2. Spin-Spin and Spin-Orbit coupling studies of small species and magnetic system

   Author : Sathya S R R Perumal; Olav Vahtras; Ulf Wahlgren; KTH; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; spin-spin; spin-orbit; biradical; mcscf; Theoretical chemistry; Teoretisk kemi;

   Abstract : The spin of an electron often misleadingly interpreted as the classical rotationof a particle. The quantum spin distinguishes itself from classicalrotation by possessing quantized states and can be detected by its magneticmoment. The properties of spin and its collective behavior with otherfundamental properties are fascinating in basic sciences. READ MORE