Ergebnisse für: Pseudopotentials
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The first edition of this book, published in 1994, provided an exposition of the LAPW method and its relationship with other electronic structure approaches, especially Car-Parrinello based planewave methods. Since publication of that book, the LAPW method has been transformed from a specialized met...
Over the past decade the world's technological and industrial base has become increasingly dependent on advanced materials. There is every indication that this trend will accelerate and that progress in many areas will increasingly depend on the development of new materials and processing techni...
The first edition of this book, published in 1994, provided an exposition of the LAPW method and its relationship with other electronic structure approaches, especially Car-Parrinello based planewave methods. Since publication of that book, the LAPW method has been transformed from a specialized met...
The first edition of this book, published in 1994, provided an exposition of the LAPW method and its relationship with other electronic structure approaches, especially Car-Parrinello based planewave methods. Since publication of that book, the LAPW method has been transformed from a specialized met...
In this thesis two sets of relativistic energy-consistent pseudopotentials for the superheavy elements with nuclear charges of 111 to 120 have been adjusted. The first set of pseudopotentials, which is only available for the elements 111 to 118, has been adjusted to multiconfigurational Dirac-Hartre...
This thesis presents results from a combined atomic-resolution Z-contrast and annular bright-field imaging and electron energy loss spectroscopy in the Scanning Transmission Electron Microscopy, as well as first principles studies of the interfaces between crystalline β−Si3N4 and amorphous (i) Ce...
This thesis presents results from a combined atomic-resolution Z-contrast and annular bright-field imaging and electron energy loss spectroscopy in the Scanning Transmission Electron Microscopy, as well as first principles studies of the interfaces between crystalline β−Si3N4 and amorphous (i) Ce...
This book provides a broad and nuanced overview of the achievements and legacy of Professor William (“Bill”) Goddard in the field of computational materials and molecular science. Leading researchers from around the globe discuss Goddard’s work and its lasting impacts, which can be seen in tod...
This thesis presents results from a combined atomic-resolution Z-contrast and annular bright-field imaging and electron energy loss spectroscopy in the Scanning Transmission Electron Microscopy, as well as first principles studies of the interfaces between crystalline β−Si3N4 and amorphous (i) Ce...
Topic of this thesis is the development and extension of quantum transport simulators for the modeling of nanowire and planar field effect transistors (FETs) at the nanometer scale, as well as the investigation of band structure effects by various atomistic methods in order to improve the effective ...
This book provides a broad and nuanced overview of the achievements and legacy of Professor William (“Bill”) Goddard in the field of computational materials and molecular science. Leading researchers from around the globe discuss Goddard’s work and its lasting impacts, which can be seen in tod...
This book provides a broad and nuanced overview of the achievements and legacy of Professor William (“Bill”) Goddard in the field of computational materials and molecular science. Leading researchers from around the globe discuss Goddard’s work and its lasting impacts, which can be seen in tod...
This volume presents a thorough treatment of the subject, covering a full decade of progress in the understanding of Diffusion in Silicon....