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Full-Text Articles in Physics
A Non-Linear Eigensolver-Based Alternative To Traditional Self-Consistent Electronic Structure Calculation Methods, Brendan E. Gavin
A Non-Linear Eigensolver-Based Alternative To Traditional Self-Consistent Electronic Structure Calculation Methods, Brendan E. Gavin
Masters Theses 1911 - February 2014
This thesis presents a means of enhancing the iterative calculation techniques used in electronic structure calculations, particularly Kohn-Sham DFT. Based on the subspace iteration method of the FEAST eigenvalue solving algorithm, this nonlinear FEAST algorithm (NLFEAST) improves the convergence rate of traditional iterative methods and dramatically improves their robustness. A description of the algorithm is given, along with the results of numerical experiments that demonstrate its effectiveness and offer insight into the factors that determine how well it performs.
Efficient Modeling Techniques For Time-Dependent Quantum System With Applications To Carbon Nanotubes, Zuojing Chen
Efficient Modeling Techniques For Time-Dependent Quantum System With Applications To Carbon Nanotubes, Zuojing Chen
Masters Theses 1911 - February 2014
The famous Moore's law states: Since the invention of the integrated circuit, the number of transistors that can be placed on an integrated circuit has increased exponentially, doubling approximately every two years. As a result of the downscaling of the size of the transistor, quantum effects have become increasingly important while affecting significantly the device performances. Nowadays, at the nanometer scale, inter-atomic interactions and quantum mechanical properties need to be studied extensively. Device and material simulations are important to achieve these goals because they are flexible and less expensive than experiments. They are also important for designing and characterizing new …