Related papers: Complex potential energy surfaces: gradients with …
Two dimensional electric potential maps based on voltage detection in conducting paper are common practice in many physics courses in college. Most frequently, students work on `capacitor-like' geometries with current flowing between two…
While the coherent potential approximation (CPA) is the prevalent method for the study of disordered electronic systems, it fails to capture non-local correlations and Anderson localization. To incorporate such effects, we extend the dual…
We present a spectral finite-element formulation of the optimized effective potential (OEP) method for atomic structure calculations in the random phase approximation (RPA). In particular, we develop a finite-element framework that employs…
Magnetic quantum sensors based on trapped ions utilize properties of quantum mechanics which have optimized precision and beat current limits in sensor technology. Trapped ions are highly sensitive in a large span of signal ranging from DC…
Complex field measurements are increasingly becoming the standard for state-of-the-art astronomical instrumentation. Complex field measurements have been used to characterize a suite of ground, airborne, and space-based heterodyne receiver…
The aim of this paper is to understand the behaviour of a large number of coupled subwavelength resonators. We use layer potential techniques in combination with numerical computations to study the acoustic pressure field due to scattering…
In order to study electron-transfer mediated chemical processes on a metal surface, one requires not one but two potential energy surfaces (one ground state and one excited state) as in Marcus theory. In this letter, we report that a novel,…
Broad resonances are a unique phenomenon in nuclear many-body systems. Theoretical studies usually involve the continuum degree of freedom, which drastically increases the model space of calculations, and may lead to non-convergence or…
Surface ion traps with two-dimensional layouts of trapping regions are natural architectures for storing large numbers of ions and supporting the connectivity needed to implement quantum algorithms. Many of the components and operations…
The role of numerical accuracy in training and evaluating neural network-based potential energy surfaces is examined for different experimental observables. For observables that require third- and fourth-order derivatives of the total…
Full-dimensional reactive potential energy surfaces (PESs) for the OCS$^+$ cation are constructed to describe S$^+$ loss in the electronic ground state and seven low-lying electronically excited states. High-level \textit{ab initio}…
Topological phononic crystals (PCs) offer an innovative method for manipulating acoustic or elastic waves. In this study, we introduce the gradient PC structures with coupled interfaces, specifically designed to achieve topological rainbow…
Today's quantum computers are comprised of tens of qubits interacting with each other and the environment in increasingly complex networks. In order to achieve the best possible performance when operating such systems, it is necessary to…
The structure and dynamics of a molecular system is governed by its potential energy surface (PES), representing the total energy as a function of the nuclear coordinates. Obtaining accurate potential energy surfaces is limited by the…
The influence of hydrated cation-{\pi} interaction forces on the adsorption and filtration capabilities of graphene-based membrane materials is significant. However, the lack of interaction potential between hydrated Cs+ and graphene limits…
In this thesis we address a series of new problems in non-hermitian optical scattering with increasing degrees of complexity. We develop the theory of reflectionless scattering modes, introducing a novel and broad class of impedance-matched…
We show how complex resonance poles and threshold energies for systems in hadron physics can be accurately obtained by using a method based on the Pad\'{e}-approximant which was recently developed for the calculation of resonance poles for…
In a recent work, we introduced the foundations of an orthogonally constrained complete active space self-consistent field (OC-CASSCF) framework that produces state-specific molecular orbitals for mutually orthogonal multiconfigurational…
Quantum optimal control methods, such as gradient ascent pulse engineering (GRAPE), are used for precise manipulation of quantum states. Many of those methods were pioneered in magnetic resonance spectroscopy where instrumental distortions…
We propose and develop the complex scaled multiconfigurational spin-tensor electron propagator (CMCSTEP) technique for theoretical determination of resonance parameters with electron-atom/molecule systems including open-shell and highly…