Related papers: Atomistic $k.p$ theory
In shape-constrained nonparametric inference, it is often necessary to perform preliminary tests to verify whether a probability mass function (p.m.f.) satisfies qualitative constraints such as monotonicity, convexity, or in general…
The past few years have seen a revived interest in quantum geometrical characterizations of band structures due to the rapid development of topological insulators and semi-metals. Although the metric tensor has been connected to many…
We have developed a symmetry-adapted modeling procedure for molecules and crystals. By using the completeness of multipoles to express spatial and time-reversal parity-specific anisotropic distributions, we can generate systematically the…
The single electron spectrum and wavefunctions in quasicrystals continue to be a fascinating problem, with few known solutions, especially in two and higher dimensions. This paper investigates the energy spectra and gap structures in…
Recent optical-potential studies of the phenomenology of kaonic atoms are reviewed. It is shown that the data can be fitted by a complex optical potential with either a relatively shallow attractive component (about -50 MeV at…
We develop a computational method for evaluating the damping of vibrational modes in mono-atomic metallic chains suspended between bulk crystals under external strain. The damping is due to the coupling between the chain and contact modes…
In this work, we present a ready-to-use symmetry invariant expansion form of the eight-band k.p Hamiltonian for inorganic and organic metal halide perovskites (CsPbX$_3$ and MAPbX$_3$ with $X = \{$Cl, Br, I$\}$). We use the k.p model to…
In this paper we present a modeling approach to bridge the atomistic with macroscopic scales in crystalline materials. The methodology combines identification and modeling of the controlling unit processes at microscopic level with the…
We formulate a new atomistic/continuum (a/c) coupling scheme that employs the boundary element method (BEM) to obtain an improved far-field boundary condition. We establish sharp error bounds in a 2D model problem for a point defect…
Conceiving a molecule as composed of smaller molecular fragments, or subunits, is one of the pillars of the chemical and physical sciences, and leads to productive methods in quantum chemistry. Using a fragmentation scheme, efficient…
Interactions in atomic and molecular systems are dominated by electromagnetic forces and the theoretical framework must be in the quantum regime. The physical theory for the combination of quantum mechanics and electromagnetism, quantum…
We study the two-body problem of the ultracold fermionic alkaline-earth (like) atoms in the electronic $^1$S$_0$ state ($g$-state) and $^3$P$_0$ state ($e$-state), which are confined in a quasi-one-dimensional (quasi-1D) tube. In addition,…
Measurements and feedback have emerged as powerful resources for creating many-body quantum states. However, a detailed understanding has been restricted to fixed-point representatives of phases of matter. Here, we go beyond this and…
Quantum tomography is a method to experimentally extract all that is observable about a quantum mechanical system. We introduce quantum tomography to collider physics with the illustration of the angular distribution of lepton pairs. The…
We present alphaPDE, a new multivariate analysis technique for parameter estimation. The method is based on a direct construction of joint probability densities of known variables and the parameters to be estimated. We show how posterior…
Quantum parameter estimation is central to many fields such as quantum computation, communications and metrology. Optimal estimation theory has been instrumental in achieving the best accuracy in quantum parameter estimation, which is…
Here, we propose a new modified quantum mechanics and its new algorithms of atomic fine-structure,asymmetric variational method based on hydrogen-like atom orbit. In addition, as we all know, the ab initio calculation of atomic…
A strategy for the systematic design of polymeric superlattices with tailor-made mini-bandgaps and carrier mini-effective masses is described and computationally implemented by means of an envelope crystalline-orbital method, which is a…
We discuss how to construct a tight binding model Hamiltonan for the simplest possible solid, composed of hydrogen-like atoms. A single orbital per atom is not sufficient because the on-site electron-electron repulsion mixes in higher…
Probabilistic bits (p-bits) are stochastic hardware elements whose output probability can be tuned by an input bias, offering a route to energy-efficient architectures that exploit, rather than suppress, fluctuations. Here we report p-bit…