Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
Results
Showing 1 to 4 of 4 for “"Periodic Solids"”.
-
In Pursuit of Local Correlation for Reduced-Scaling Electronic Structure Methods in Molecules and Periodic Solids
… orbital localization robustly to infinite periodic crystalline systems [Clement, et al. 2021, Submitted to J. Chem. Theory Comput.]. In the case of the latter, we discuss a number of different ways in which the virtual space can be compressed before presenting our pioneering work in the …
-
Accelerating vibrational free energy calculations for anharmonic crystals
… presents a study of vibrational modelling of periodic solids, focussing in particular on vibrational self-consistent field theory (VSCF). Firstly, the mathematical framework within which vibrational modelling takes place is detailed. The approximations which must be made are introduced, and …
-
From atoms to extended structures via ab-initio and multi-scale simulations
… to Density Functional Theory used for periodic solids, such as diamond and graphene-related materials composed by a few to some hundred of atoms, to Density Functional Tight Binding or plane Tight Binding to study nanowires or Beltrami pseudospheres, which are composed by some hundreds …
-
First-principles investigation of transport and magnetism
… the Schrödinger's equation for many-electron periodic solids. Starting from the atomic position of their constituent atoms, using one of the most accurate methods of all-electron calculations, here in this thesis, I present my investigations of several such different materials in light of …