Representations and descriptors unifying the study of molecular and bulk systems
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D. functional theory (DFT) has progressively emerged in the last 40 years as a leading methodol. for the modeling and simulation of chem. systems. In this paper, some historical landmarks in the development of this method are outlined, emphasizing on its m ...
When two different periodic potentials are present at the same time in a solid, the electron wavefunctions must conform to the resulting overall periodicity. It is the case of the broken-symmetry phases which are often observed in low-dimensional systems. ...
Institute of Physics (IoP) and Deutsche Physikalische Gesellschaft2005
Within the Born-Oppenheimer picture of the electronic Schrödinger equation the external potential due to the nuclei influences the resulting expectation values during the self consistent field procedure. In this thesis, the optimization and the benefit of ...