Related papers: A numerical method to efficiently calculate the tr…
We have modeled transport properties of nanostructures using the Green's function method within the framework of the density-functional theory. The scheme is computationally demanding so that numerical methods have to be chosen carefully. A…
We present a numerically stable re-formulization of the transfer matrix method (TMM). The iteration form of the traditional TMM is transformed into solving a set of linear equations. Our method gains the new ability of calculating accurate…
Full waveform inversion is a successful procedure for determining properties of the earth from surface measurements in seismology. This inverse problem is solved by a PDE constrained optimization where unknown coefficients in a computed…
A quasi-distribution function in phase space (based on Wigner functions) is used to write down the quantum version of Boltzmann equation (Wigner-Boltzmann transport equation). The relaxation time approximation is show to be a good approach…
Electron transport properties in nanostructures can be modeled, for example, by using the semiclassical Wigner formalism or the quantum mechanical Green's functions formalism. We compare the performance and the results of these methods in…
In [Q. Liao et al., Commun. Math. Sci., 20(2022)], a linear-time Sinkhorn algorithm is developed based on dynamic programming, which significantly reduces the computational complexity involved in solving optimal transport problems. However,…
Representing signals with sparse vectors has a wide range of applications that range from image and video coding to shape representation and health monitoring. In many applications with real-time requirements, or that deal with…
Predicting how a material's microscopic structure and dynamics determine its transport properties remains a fundamental challenge. To alleviate this task's often prohibitive computational expense, we propose a Mori-based generalized quantum…
A systematic method of calculating the dynamical conductivity tensor in a general multiband electronic model with strong boson-mediated electron-electron interactions is described. The theory is based on the exact semiclassical expression…
This work presents the implementation of a fragment-based, quantum-centric supercomputing workflow for computing molecular electronic structure using quantum hardware. The workflow is applied to predict the relative energies of two…
We present a method to perform fully selfconsistent density-functional calculations, which scales linearly with the system size and which is well suited for very large systems. It uses strictly localized pseudoatomic orbitals as basis…
This article introduces a novel framework for developing quantum algorithms for the Lattice Boltzmann Method (LBM) applied to the advection-diffusion equation. We formulate the collision-streaming evolution of the LBM as a compact…
The Wigner function W(q,p) is formulated as a phase-space path integral, whereby its sign oscillations can be seen to follow from interference between the geometrical phases of the paths. The approach has similarities to the path-centroid…
We develop a method to extract the universal conductance of junctions of multiple quantum wires, a property of systems connected to reservoirs, from static ground-state computations in closed finite systems. The method is based on a key…
Maximally-localized Wannier functions are quantum wavefunctions resembling atomic orbitals that are used to describe electrons in condensed matter. Since their introduction in 1997, these functions have become ubiquitous in ab initio…
We propose a numerical method to solve the Wigner equation in quantum systems of spinless, non-relativistic particles. The method uses a spectral decomposition into $L^2(\mathbb{R}^d)$ basis functions in momentum-space to obtain a system of…
Quantum computation of vibrational properties of molecules is a promising platform to obtain computational advantages for computational chemistry. However, fault-tolerant quantum computations of vibrational properties remain a relatively…
A simple statistical model for the effects of dephasing on electron transport in one-dimensional quantum systems is introduced, which allows to adjust the degree of phase and momentum randomization independently. Hence, the model is able to…
The discrete optimal transport (OT) problem, which offers an effective computational tool for comparing two discrete probability distributions, has recently attracted much attention and played essential roles in many modern applications.…
We study the efficiency of quantum algorithms which aim at obtaining phase space distribution functions of quantum systems. Wigner and Husimi functions are considered. Different quantum algorithms are envisioned to build these functions,…