Related papers: A Physically Based Analytical Model to Predict Qua…
The variational quantum eigensolver (VQE) and its variants, which is a method for finding eigenstates and eigenenergies of a given Hamiltonian, are appealing applications of near-term quantum computers. Although the eigenenergies are…
Can physical concepts and laws emerge in a neural network as it learns to predict the observation data of physical systems? As a benchmark and a proof-of-principle study of this possibility, here we show an introspective learning…
The interaction between nano- or micro-sized particles and cell membranes is of crucial importance in many biological and biomedical applications such as drug and gene delivery to cells and tissues. During their cellular uptake, the…
Self-potential (SP) data are of interest to vadose zone hydrology because of their direct sensitivity to water flow and ionic transport. There is unfortunately little consensus in the literature about how to best model SP data under…
In this study, we have performed a detailed investigation of the electronic properties of a core/shell/well/shell multi-layered spherical quantum dot, such as energy eigenvalues, wave functions, electron probability distribution and binding…
We present a code-independent compact representation of one-electron wavefunctions and other volumetric data (electron density, electrostatic potential, etc.) produced by electronic-structure calculations. The compactness of the…
This paper derives and demonstrates a new, purely density-based ab initio approach for calculation of the energies and properties of many-electron systems. It is based upon the discovery of relationships that govern the "mechanics" of the…
In projective measurements of energy, a target system is projected to an eigenstate of the system Hamiltonian, and the measurement outcomes provide the information of corresponding eigen-energies. Recently, it has been shown that such a…
A simple decay model is introduced. The model comprises of a point potential well, which experiences an abrupt change. Due to the temporal variation the initial quantum state can either escape from the well or stay localized as a new bound…
We study structural and thermophysical properties of a one-dimensional classical fluid made of penetrable spheres interacting via an attractive square-well potential. Penetrability of the spheres is enforced by reducing from infinite to…
We propose an experiential formula for the calculation of the energy eigenvalues of a particle moving in a one-dimension finite-deep square well potential after some physical considerations. This formula shows a simple relation between the…
We introduce a highly-parallelizable architecture for estimating parameters of compact binary coalescence using gravitational-wave data and waveform models. Using a spherical harmonic mode decomposition, the waveform is expressed as a sum…
The projection of the eigenfunctions obtained in standard plane-wave first-principle electronic-structure calculations into atomic-orbital basis sets is proposed as a formal and practical link between the methods based on plane waves and…
Semiconductor devices are strong competitors in the race for the development of quantum com-putational systems. In this work, we interface two semiconductor building blocks of different di-mensionality and with complementary properties: (1)…
We report on the development of an original mesoscopic lattice model to predict structural, dynamical and capacitive properties of carbon-carbon supercapacitors. The model uses input from molecular simulations, such as free energy profiles…
Exciton-polariton propagation in a quantum well, under centre-of-mass quantization, is computed by a variational self-consistent microscopic theory. The Wannier exciton envelope functions basis set is given by the simple analytical model of…
First principles calculations based on density functional theory are having an incerasing impact on our understanding of molecule-surface interactions. For example, calculations of the multi-dimensional potential energy surface have…
An efficient numerical quadrature is proposed for the approximate calculation of the potential energy in the context of pseudo potential electronic structure calculations with Daubechies wavelet and scaling function basis sets. Our…
The GW approximation for the electronic self-energy is an important tool for the quantitative prediction of excited states in solids, but its mathematical exploration is hampered by the fact that it must, in general, be evaluated…
We describe a method for the calculation of accurate energy eigenvalues and expectation values of observables of separable quantum-mechanical models. We discuss the application of the approach to one-dimensional anharmonic oscillators with…