Related papers: An improved Green's function algorithm applied to …
Quantum computing is a promising technology to address combinatorial optimization problems, for example via the quantum approximate optimization algorithm (QAOA). Its potential, however, hinges on scaling toy problems to sizes relevant for…
A local-orbital based ab initio approach to obtain the Green function for large heterogeneous systems is developed. First a Green function formalism is introduced based on exact diagonalization. Then the self energy is constructed from an…
Quantum computers, using efficient Hamiltonian evolution routines, have the potential to simulate Green's functions of classically-intractable quantum systems. However, the decoherence errors of near-term quantum processors prohibit large…
We present an ab initio approach to electronic transport in nanoscale systems which includes electronic correlations through the GW approximation. With respect to Landauer approaches based on density-functional theory (DFT), we introduce a…
The nonequilibrium Green's function method is used to study the ballistic transport in metallic carbon nanotubes when a current is injected from the electrodes with finite bias voltages. We reveal, both analytically and numerically, that…
Quantum transport properties through single polycyclic hydrocarbon molecules attached to two metallic electrodes are studied by the use of Green's function technique. A parametric approach based on the tight-binding model is introduced to…
Quantum transport of strongly correlated fermions is of central interest in condensed matter physics. Here, we present first-principle nonequilibrium Green functions results using $T$-matrix selfenergies for finite Hubbard clusters of…
A biorthonormal-block density-matrix renormalization group algorithm is proposed to accurately compute properties of large-scale non-Hermitian many-body systems, in which a renormalized-space partition of the non-Hermitian reduced density…
The random phase approximation (RPA) as formulated as an orbital-dependent, fifth-rung functional within the density functional theory (DFT) framework offers a promising approach for calculating the ground-state energies and the derived…
Solving large scale entropic optimal transport problems with the Sinkhorn algorithm remains challenging, and domain decomposition has been shown to be an efficient strategy for problems on large grids. Unbalanced optimal transport is a…
We discuss the steady-state electronic transport in solid-state and molecular devices in the quantum regime. The decimation technique allows a comprehensive description of the electronic structure. Such a method is used, in conjunction with…
We show that a lattice formulation of density-functional theory (DFT), guided by renormalization-group concepts, can be used to obtain numerical predictions of energy gaps, spin-density profiles, critical exponents, sound velocities,…
A linear algebraic method named the shifted conjugate-orthogonal-conjugate-gradient method is introduced for large-scale electronic structure calculation. The method gives an iterative solver algorithm of the Green's function and the…
We develop a non-overlapping domain decomposition method (DDM) for scalar wave scattering by periodic layered media. Our approach relies on robust boundary-integral equation formulations of Robin-to-Robin (RtR) maps throughout the frequency…
To compute models for Water Distribution Networks (WDN), a large system of non-linear equations needs to be solved. The hallmark algorithm for computing these models is the Newton-Raphson Global Gradient Algorithm (NR-GGA), which solves…
It is shown that the conventional many-body techniques to calculate the Green's functions can be applied to the wide, compressible edge of a quantum Hall bar. The only ansatz we need is the existence of stable density modes that yields a…
The Non-Equilibrium Green's Function (NEGF) method combined with ab initio calculations has been widely used to study charge transport in molecular junctions. However, the significant computational demands of high-resolution calculations…
Optimal transportation provides a means of lifting distances between points on a geometric domain to distances between signals over the domain, expressed as probability distributions. On a graph, transportation problems can be used to…
This paper considers the problem of decentralized optimization on compact submanifolds, where a finite sum of smooth (possibly non-convex) local functions is minimized by $n$ agents forming an undirected and connected graph. However, the…
In this paper, a green transportation location problem is considered with uncertain demand parameter. Increasing robustness influences the number of trucks for sending goods and products, and consequently, makes the air pollution enhance.…