Related papers: Scalable GW software for quasiparticle properties …
Charged excitations of the oligoacene family of molecules, relevant for astrophysics and technological applications, are widely studied and therefore provide an excellent system for benchmarking theoretical methods. In this work, we…
Generalized linear mixed-effects models in the context of genome-wide association studies (GWAS) represent a formidable computational challenge: the solution of millions of correlated generalized least-squares problems, and the processing…
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 address in this thesis the current need to design new parallel algorithms and tools that ease the development of geodynamic modelling applications that are suited for today's and tomorrow's hardware. We present (1) the MATLAB HPC…
Context. As the importance of Gravitational Wave (GW) Astrophysics increases rapidly, astronomers in different fields and with different backgrounds can have the need to get a quick idea of which GW source populations can be detected by…
Computational chemistry is the leading application to demonstrate the advantage of quantum computing in the near term. However, large-scale simulation of chemical systems on quantum computers is currently hindered due to a mismatch between…
We extend analytic formulas for the gravitational-wave (GW) spectrum from first-order phase transitions to include cosmic expansion under the thin-wall and envelope approximations. We demonstrate that even for strongly supercooled…
This paper presents the first parallel implementation of the novel "Interpolated Factored Green Function" (IFGF) method introduced recently for the accelerated evaluation of discrete integral operators arising in wave scattering and other…
Spectral data is routinely broadened in order to improve appearance, approximate a higher sampling level or model experimental measurement effects. While there has been extensive work in the signal processing field to develop efficient…
In the context of photoelectron spectroscopy, the $GW$ approach has developed into the method of choice for computing excitation spectra of weakly correlated bulk systems and their surfaces. To employ the established computational schemes…
We present algorithmic and implementation details for the fully self-consistent finite-temperature $GW$ method in Gaussian Bloch orbitals for solids. Our implementation is based on the finite-temperature Green's function formalism in which…
In this paper we deal with the impact of multi and many-core processor architectures on simulation. Despite the fact that modern CPUs have an increasingly large number of cores, most softwares are still unable to take advantage of them. In…
The surge in availability of genomic data holds promise for enabling determination of genetic causes of observed individual traits, with applications to problems such as discovery of the genetic roots of phenotypes, be they molecular…
The $GW$ approximation is a widely used framework for studying correlated materials, but it struggles with certain limitations, such as its inability to explain pseudogap phenomena. To overcome these problems, we propose a systematic…
To demonstrate supremacy of quantum computing, increasingly large-scale superconducting quantum computing chips are being designed and fabricated. However, the complexity of simulating quantum systems poses a significant challenge to…
While the proper orthogonal decomposition (POD) is optimal under certain norms it's also expensive to compute. For large matrix sizes, it is well known that the QR decomposition provides a tractable alternative. Under the assumption that it…
We develop a novel parallel resampling algorithm for fully parallelized particle filters, which is designed with GPUs (graphics processing units) or similar parallel computing devices in mind. With our new algorithm, a full cycle of…
Quasiparticle excitation energies and optical properties of TiO$_{2}$ in the rutile and anatase structures are calculated using many-body perturbation theory methods. Calculations are performed for a frozen crystal lattice; electron-phonon…
Simulation of materials at the atomistic level is an important tool in studying microscopic structure and processes. The atomic interactions necessary for the simulation are correctly described by Quantum Mechanics. However, the…
We propose a robust and scalable scheme to generate an $N$-qubit $W$ state among separated quantum nodes (cavity-QED systems) by using linear optics and postselections. The present scheme inherits the robustness of the Barrett-Kok scheme…