相关论文: $py$GWBSE: A high throughput workflow package for …
We present a heterogeneous search algorithm for broadband extended gravitational-wave emission (BEGE), expected from gamma-ray bursts and energetic core-collapse supernovae. It searches the $(f,\dot{f})$-plane for long duration bursts by…
Recent advances in generative AI offer promising solutions for synthetic data generation but often rely on large datasets for effective training. To address this limitation, we propose a novel generative model that learns from limited data…
Our understanding of the dynamics of the interstellar medium is informed by the study of the detailed velocity structure of emission line observations. One approach to study the velocity structure is to decompose the spectra into individual…
Space-borne gravitational wave detectors will expand the scope of gravitational wave astronomy to the milli-Hertz band in the near future. The development of data analysis software infrastructure at the current stage is crucial. In this…
Large, multi-dimensional spatio-temporal datasets are omnipresent in modern science and engineering. An effective framework for handling such data are Gaussian process deep generative models (GP-DGMs), which employ GP priors over the latent…
The GW approximation is widely used for reliable and accurate modeling of single-particle excitations. It also serves as a starting point for many theoretical methods, such as its use in the Bethe-Salpeter equation (BSE) and dynamical…
Programming-by-Example (PBE) systems synthesize an intended program in some (relatively constrained) domain-specific language from a small number of input-output examples provided by the user. In this paper, we motivate and define the…
Fully self-consistent GW (sc-GW) methods are now available to evaluate quasiparticle and spectral properties of various molecular and bulk systems. However, such techniques based on the full matrix of G and W are computationally demanding.…
The $GW$ approach of many-body perturbation theory (MBPT) has become a common tool for calculating the electronic structure of materials. However, with increasing number of published results, discrepancies between the values obtained by…
The calculation of quasi-particle spectra based on the GW approximation is extended to systems of hundreds of atoms, thus expanding the size range of current approaches by more than one order of magnitude. This is achieved through an…
We have recently implemented a new version of the quasiparticle self-consistent GW (QSGW) method in the ecalj package released at http://github.com/tkotani/ecalj. Since the new version of the ecalj is numerically stable and accurate…
In this paper, we investigate a class of approximate Gaussian processes (GP) obtained by taking a linear combination of compactly supported basis functions with the basis coefficients endowed with a dependent Gaussian prior distribution.…
The quasi-particle band structure and dielectric function for the so-called magic sequence SiGe$_2$Si$_2$Ge$_2$SiGe$_{12}$ (or $\alpha_{12}$) structure [PRL 108, 027401 (2012)] are calculated by many-body perturbation theory (MBPT) within…
We present PYATB, a Python package designed for computing band structures and related properties of materials using the ab initio tight-binding Hamiltonian. The Hamiltonian is directly obtained after conducting self-consistent calculations…
The GW method is a many-body electronic structure technique capable of generating accurate quasiparticle properties for realistic systems spanning physics, chemistry, and materials science. Despite its power, GW is not routinely applied to…
Ground State Energy Estimation (GSEE) is a central problem in quantum chemistry and condensed matter physics, demanding efficient algorithms to solve complex electronic structure calculations. This work introduces a structured benchmarking…
We present a Bethe-Salpeter equation (BSE) solver based on a self-consistent $GW$ reference evaluated on the Matsubara frequency axis, referred to as BSE@sc$GW$. The self-consistent $GW$ starting point provides a robust quasiparticle…
Extracting compact, physically interpretable representations from high-dimensional scientific data is a persistent challenge due to the complex, nonlinear structures inherent in physical systems. We propose a Gaussian Mixture Variational…
Gaussian Boson Sampling (GBS) is a quantum computing concept based on drawing samples from a multimode nonclassical Gaussian state using photon-number resolving detectors. It was initially posed as a near-term approach aiming to achieve…
The continuum theory applied to bimolecular electrostatics leads to an implicit-solvent model governed by the Poisson-Boltzmann equation. Solvers relying on a boundary integral representation typically do not consider features like…