Related papers: Electronic structure of semiconductor nanostructur…
We revisit the three-body problem in quantum mechanics in two and three dimensions, generating both exact eigenvalues and eigenvectors of the Hamiltonian and a series of approximate solutions as calculated with a variety of different…
Recent studies of concentrated solid solutions have highlighted the role of varied solute interactions in the determination of a wide variety of mesoscale properties. These solute interactions emerge as spatial fluctuations in potential…
We describe a semi-empirical atomic basis Extended H\"uckel Theoretical (EHT) technique that can be used to calculate bulk bandstructure, surface density of states, electronic transmission and interfacial chemistry of various materials…
We calculate ground-state energies and densities of a helium atom confined in an impenetrable spherical box within density functional theory. These calculations are performed by variationally solving Kohn-Sham equation with the ground-state…
For the example of the SiC(111)-(3x3) reconstruction we show that a holographic interpretation of discrete Low Energy Electron Diffraction (LEED) spot intensities arising from ordered, large unit cell superstructures can give direct access…
Global optimization of atomistic structure rely on the generation of new candidate structures in order to drive the exploration of the potential energy surface (PES) in search for the global minimum energy (GM) structure. In this work, we…
Bandgap tunability of lead mixed-halide perovskites makes them promising candidates for various applications in optoelectronics since they exhibit sharp optical absorption onsets despite the presence of disorder from halide alloying. Here…
The notoriously low and fluctuating valley splitting is one of the key challenges for electron spin qubits in silicon (Si), limiting the scalability of Si-based quantum processors. In silicon-germanium (SiGe) heterostructures, the problem…
Herein, the problem of simultaneous localization of two sources given a modest number of samples is examined. In particular, the strategy does not require knowledge of the target signatures of the sources a priori, nor does it exploit…
A thought experiment considering conservation of energy and momentum for a pair of free bodies together with their internal energy is used to show the existence of states that have localised position while being eigenstates of energy and…
We present a new method for calculating electronic states in low-dimensional semiconductor heterostructures, which is based on the real-space Hamiltonian in the envelope function approximation. The numerical implementation of the method is…
Graph neural networks (GNNs) have shown promise in learning the ground-state electronic properties of materials, subverting ab initio density functional theory (DFT) calculations when the underlying lattices can be represented as small…
We propose the unitary variational quantum-neural hybrid eigensolver (U-VQNHE), which improves upon the original VQNHE by enforcing unitary neural transformations. The non-unitary nature of VQNHE causes normalization issues and divergence…
This chapter concerns with the recent development of a new DFT methodology for accurate, reliable prediction of many-electron systems. Background, need for such a scheme, major difficulties encountered, as well as their potential remedies…
The equilibrium equations for wide, developable, Moebius strips undergoing large deformations have recently been derived, and solved, numerically. We use these results to compute the eigenvalues and eigenstates of non-interacting electrons…
Electronic ground states are of central importance in chemical simulations, but have remained beyond the reach of efficient classical algorithms except in cases of weak electron correlation or one-dimensional spatial geometry. We introduce…
There is recent interest in the inter and intra element interactions of metamaterial unit cells. To calculate the effects of these interactions which can be substantial, an ab initio general coupled mode equation, in the form of an…
Significant effort in applied quantum computing has been devoted to the problem of ground state energy estimation for molecules and materials. Yet, for many applications of practical value, additional properties of the ground state must be…
We modeled the electron and hole states in Si/SiO2 quantum wells within a basis of standing waves using the 30-band k.p theory. The hard-wall confinement potential is assumed, and the influence of the peculiar band structure of bulk silicon…
Systems where all energy eigenstates are localized are known to display an emergent local integrability, in the sense that one can construct an extensive number of operators that commute with the Hamiltonian and are localized in real space.…