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Using the orbital-free density functional theory as a model theory, we present an analysis of the field theoretic approach to quasi-continuum method. In particular, by perturbation method and multiple scale analysis, we provide a formal…
Using the tight-binding model with long-range Coulomb interactions between electrons, we study some of the electronic properties of graphene. The Coulomb interactions are treated with the renormalized-ring-diagram approximation. By…
Neighbourhood Evaluation Criteria is a heuristical approximate algorithm that attempts to solve the Minimum Vertex Cover. degree count is kept in check for each vertex and the highest count based vertex is included in our cover set. In the…
Vertex cover is one of the classical NP-complete problems in theoretical computer science. A vertex cover of a graph is a subset of vertices such that for each edge at least one of the two endpoints is contained in the subset. When studied…
In previous work, we proposed a method for leveraging efficient classical simulation algorithms to aid in the analysis of large-scale fault tolerant circuits implemented on hypothetical quantum information processors. Here, we extend those…
Network completion is a harder problem than link prediction because it does not only try to infer missing links but also nodes. Different methods have been proposed to solve this problem, but few of them employed structural information -…
The local and overall responses of nonlinear composites are classically investigated by the Finite Element Method. We propose an alternate method based on Fourier series which avoids meshing and which makes direct use of microstructure…
We describe an ab initio method for calculating the electronic structure, electronic transport, and forces acting on the atoms, for atomic scale systems connected to semi-infinite electrodes and with an applied voltage bias. Our method is…
A new density matrix and corresponding quantum kinetic equations are introduced for fermions undergoing coherent evolution either in time (coherent particle production) or in space (quantum reflection). A central element in our derivation…
Cross-coverage of a program P refers to the test coverage measured over a different program Q that is functionally equivalent to P. The novel concept of cross-coverage can find useful applications in the test of redundant software. We apply…
A fully analytical approximation for the observable characteristics of many-electron atoms is developed via a complete and orthonormal hydrogen-like basis with a single-effective charge parameter for all electrons of a given atom. The basis…
Uncertainty quantification of complex technical systems is often based on a computer model of the system. As all models such a computer model is always wrong in the sense that it does not describe the reality perfectly. The purpose of this…
The complex absorbing potential (CAP) formalism has been successfully employed in various wavefunction-based methods to study electronic resonance states. In contrast, Green's function-based methods are widely used to compute ionization…
We investigate the gap between theory and practice for exact branching algorithms. In theory, branch-and-reduce algorithms currently have the best time complexity for numerous important problems. On the other hand, in practice,…
Fast and reliable manipulation with qubits is fundamental for any quantum technology. The implementation of these manipulations in physical systems is the focus of studies involving optimal control theory. Realistic physical devices are…
This paper introduces a new Windowed Green Function (WGF) method for the numerical integral-equation solution of problems of electromagnetic scattering by obstacles in presence of dielectric or conducting half-planes. The WGF method, which…
Microlensing light curves are typically computed either by ray-shooting maps or by contour integration via Green's theorem. We present an improved version of the second method that includes a parabolic correction in Green's line integral.…
We present the concept, derivation, and implementation of dynamical configuration interaction, a quantum embedding theory that combines Green's function methodology with the many-body wave function. In a strongly-correlated active space, we…
In this work, we propose an efficient computational scheme for first-principle quantum transport simulations to evaluate the open-boundary conditions. Its partitioning differentiates from conventional methods in that the contact self-energy…
We investigate the optimal tradeoff between information gained about an unknown coherent state and the state disturbance caused by the measurement process. We propose several optical schemes that can enable this task, and we implement one…