Zobrazeno 1 - 10
of 105
pro vyhledávání: '"Polizzi, Eric"'
This paper presents real-time time-dependent density functional theory (TDDFT) ab-initio simulations of selected armchair carbon nanotubes (CNTs). By scaling the lengths of CNTs, we provide a comprehensive analysis of the Tomonaga-Luttinger (T-L) 1-D
Externí odkaz:
http://arxiv.org/abs/2411.00996
Autor:
Li, Dongming, Polizzi, Eric
The use of Green's function in quantum many-body theory often leads to nonlinear eigenvalue problems, as Green's function needs to be defined in energy domain. The $GW$ approximation method is one of the typical examples. In this article, we introduc
Externí odkaz:
http://arxiv.org/abs/2409.06119
We introduce a practical and efficient approach for calculating the all-electron full potential bandstructure in real space, employing a finite element basis. As an alternative to the k-space method, the method involves the self-consistent solution o
Externí odkaz:
http://arxiv.org/abs/2307.12165
Autor:
Williams, Ivan, Polizzi, Eric
A neural solver and differentiable simulation of the quantum transmitting boundary model is presented for the inverse quantum transport problem. The neural solver is used to engineer continuous transmission properties and the differentiable simulatio
Externí odkaz:
http://arxiv.org/abs/2307.09311
Publikováno v:
In Computer Physics Communications February 2024 295
Autor:
Brenneck, Julien, Polizzi, Eric
Contour integration techniques have become a popular choice for solving the linear and non-linear eigenvalue problems. They principally include the Sakurai-Sugiura methods, the Beyn's algorithm, the FEAST/NLFEAST algorithms and other rational filteri
Externí odkaz:
http://arxiv.org/abs/2007.03000
Autor:
Kestyn, James, Polizzi, Eric
This paper outlines how modern first-principle calculations can adequately address the needs for ever higher levels of numerical accuracy and high-performance in large-scale electronic structure simulations, and pioneer the fundamental study of quant
Externí odkaz:
http://arxiv.org/abs/2002.06732
Autor:
Polizzi, Eric
The FEAST library package represents an unified framework for solving various family of eigenvalue problems and achieving accuracy, robustness, high-performance and scalability on parallel architectures. Its originality lies with a new transformative
Externí odkaz:
http://arxiv.org/abs/2002.04807
New features and enhancements for the SPIKE banded solver are presented. Among all the SPIKE algorithm versions, we focus our attention on the recursive SPIKE technique which provides the best trade-off between generality and parallel efficiency, but
Externí odkaz:
http://arxiv.org/abs/1811.03559
The linear FEAST algorithm is a method for solving linear eigenvalue problems. It uses complex contour integration to calculate the eigenvectors whose eigenvalues that are located inside some user-defined region in the complex plane. This makes it po
Externí odkaz:
http://arxiv.org/abs/1801.09794