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Full-Text Articles in Physics
Radial Basis Densities And The Density Functional-Based Atom-In-Molecule: Designing Charge-Transfer Potentials, Godwin Amo-Kwao
Radial Basis Densities And The Density Functional-Based Atom-In-Molecule: Designing Charge-Transfer Potentials, Godwin Amo-Kwao
Nanoscience and Microsystems ETDs
Classical potentials that are capable of describing charge transfer and charge polarization in complex systems are of central importance for classical atomistic simulation of biomolecules and materials. Current potentials—regardless of the system—do not generalize well, and, with the exception of highly-specialized empirical potentials tuned for specific systems, cannot describe chemical bond formation and breaking. The charge-transfer embedded atom method (CT-EAM), a formal, DFT-based extension to the original EAM for metals, has been developed to address these issues by modeling charge distortion and charge transfer in interacting systems using pseudoatom building blocks instead of the electron densities of isolated atoms. CT-EAM …
On The Complexity Of Boson Sampling Using Atoms In Optical Lattices, Gopikrishnan Muraleedharan
On The Complexity Of Boson Sampling Using Atoms In Optical Lattices, Gopikrishnan Muraleedharan
Physics & Astronomy ETDs
The extended Church-Turing thesis says that any computation that can be done by a physically realizable model of computers can be efficiently computed by the simplest model of classical computer, a Turing machine. Since the introduction of the concept of quantum computers, a central goal has been to find instances where the extended Church- Turing thesis fails. In the current noisy intermediate-scale quantum devices era, one looks for such instances that can be simulated on modest devices of small scale in the presence of noise. In this thesis, we work with one such problem, namely the Boson Sampling problem. We …