Related papers: Electronic structure of semiconductor nanostructur…
Organic Quantum Chains (OQCs) represent a newly synthesized class of carbon-based nanostructures whose quasi-one-dimensional nature gives rise to unconventional electronic and transport phenomena. Here we investigate the electronic and…
We present a detailed theoretical analysis of the electronic and optical properties of c-plane InGaN/GaN quantum well structures with In contents ranging from 5% to 25%. Special attention is paid to the relevance of alloy induced carrier…
Variational algorithms have received significant attention in recent years due to their potential to solve practical problems using noisy intermediate-scale quantum (NISQ) devices. A fundamental step of these algorithms is the evaluation of…
Stationary points (SPs) of the potential energy landscapes can be classified by their Morse index, i.e., the number of negative eigenvalues of the Hessian evaluated at the SPs. In understanding chemical clusters through their potential…
We develop an analytical method for the processing of electron spin resonance (ESR) spectra. The goal is to obtain the distributions of trapped carriers over both their degree of localization and their binding energy in semiconductor…
We discuss the generalized eigenvalue problem for computing energies and matrix elements in lattice gauge theory, including effective theories such as HQET. It is analyzed how the extracted effective energies and matrix elements converge…
We investigate the localization behavior of electrons in a random lattice which is constructed from a quasi-one-dimensional chain with large coordinate number $Z$ and rewired bonds, resembling the small-world network proposed recently but…
Determining the ground state of a many-body Hamiltonian is a central problem across physics, chemistry, and combinatorial optimization, yet it is often classically intractable due to the exponential growth of Hilbert space with system size.…
Electron and phonon states in two different models of intentionally disordered superlattices are studied analytically as well as numerically. The localization length is calculated exactly and we found that it diverges for particular…
The equilibrium free energy landscape of off-lattice model heteropolymers as a function of an internal coordinate, namely the end-to-end distance, is reconstructed from out-of-equilibrium steered molecular dynamics data. This task is…
Iterative multiscale methods for electronic structure calculations offer several advantages for large-scale problems. Here we examine a nonlinear full approximation scheme (FAS) multigrid method for solving fixed potential and…
Current implementations of the Variational Quantum Eigensolver (VQE) technique for solving the electronic structure problem involve splitting the system qubit Hamiltonian into parts whose elements commute within their single qubit…
The physics of electronic energy level alignment at interfaces formed between molecules and metals can in general be accurately captured by the \emph{ab initio} $GW$ approach. However, the computational cost of such $GW$ calculations for…
Nonlinear corrections are proposed to the discrete equispaced area spectrum of quantum black holes obtained previously in some quantisation schemes. It is speculated that such a modified spectrum might be related to the fine structure found…
Anticipating the low energy arrangements of atoms in space is an indispensable scientific task. Modern stochastic approaches to searching for these configurations depend on the optimisation of structures to nearby local minima in the energy…
The eigenstate thermalization hypothesis provides a framework for understanding thermalization in isolated quantum many-body systems by characterizing statistical properties of local observables in energy eigenstates. Here we demonstrate…
The exchange coupling of the spins of two electrons in double well potentials in a semiconductor background is calculated within the Heitler-London (HL) approximation. Atomic and quantum dot types of confining potentials are considered, and…
We present a rigorous and functorial quantization scheme for affine field theories, i.e., field theories where local spaces of solutions are affine spaces. The target framework for the quantization is the general boundary formulation,…
Solving for the lowest energy eigenstate of the many-body Schrodinger equation is a cornerstone problem that hinders understanding of a variety of quantum phenomena. The difficulty arises from the exponential nature of the Hilbert space…
The development of new electrolyte solutions with improved characteristics is a key challenge for creating high-performance batteries, fuel cells, supercapacitors, and other electrochemical devices. The study of the potential energy…