100 research outputs found
Die Veränderung beginnt in den Köpfen: Ressourceneffizienz als Topthema in Politik, Wirtschaft und Bildung
Die Steigerung der Ressourceneffizienz ist für Bildung, Politik und für unser Handeln die entscheidende Maxime, um eine nachhaltige Entwicklung zu erreichen
Stahl - ein Werkstoff mit Innovationspotenzial : Ergebnisse des "Zukunftsdialogs Rohstoffproduktivität und Ressourcenschonung"
The four-component DFT method for the calculation of the EPR g-tensor using a restricted magnetically balanced basis and London atomic orbitals
ABSTRACT
Four-component relativistic treatments of the electron paramagnetic resonance g-tensor have so far been based on a common gauge origin and a restricted kinetically balanced basis. The results of such calculations are prone to exhibit a dependence on the choice of the gauge origin for the vector potential associated with uniform magnetic field and a related dependence on the basis set quality. In this work, this gauge problem is addressed by a distributed-origin scheme based on the London atomic orbitals, also called gauge-including atomic orbitals (GIAOs), which have proven to be a practical approach for calculations of other magnetic properties. Furthermore, in the four-component relativistic domain, it has previously been shown that a restricted magnetically balanced (RMB) basis for the small component of the four-component wavefunctions is necessary for achieving robust convergence with regard to the basis set size. We present the implementation of a four-component density functional theory (DFT) method for calculating the g-tensor, incorporating both the GIAOs and RMB basis and based on the Dirac–Coulomb Hamiltonian. The approach utilizes the state-of-the-art noncollinear Kramers-unrestricted DFT methodology to achieve rotationally invariant results and inclusion of spin-polarization effects in the calculation. We also show that the gauge dependence of the results obtained is connected to the nonvanishing integral of the current density in a finite basis, explain why the results of cluster calculations exhibit surprisingly low gauge dependence, and demonstrate that the gauge problem disappears for systems with certain point-group symmetries
Innovative Ressourcenpolitikansätze auf Mikroebene : unternehmensnahe Instrumente und Ansatzpunkte ; Abschlussbericht zu AP 4 ; Abschlussbericht des Arbeitspakets 4 des Projekts "Materialeffizienz und Ressourcenschonung" (MaRess)
Maßnahmenvorschläge zur Ressourcenpolitik im Bereich unternehmensnaher Instrumente : Meilensteinpapier zu Arbeitsschritt 4.2 ; Arbeitspapier zu Arbeitspaket 4 des Projekts "Materialeffizienz und Ressourcenschonung" (MaRess)
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