相关论文: The AiiDA-KKR plugin and its application to high-t…
The purpose of our research is to study the nuclear spin lattice relaxation rate of impure d-wave superconductors. We use the Green function method to derive the approximation equation of density of states including the impurity scattering…
In this paper, we propose a new Green's function embedding method called PEXSI-$\Sigma$ for describing complex systems within the Kohn-Sham density functional theory (KSDFT) framework, after revisiting the physics literature of Green's…
This paper presents a novel {\em Interpolated Factored Green Function} method (IFGF) for the accelerated evaluation of the integral operators in scattering theory and other areas. Like existing acceleration methods in these fields, the IFGF…
Computational chemical combustion problems are known to be stiff, and are typically solved with implicit time integration methods. A novel exponential time integrator, EPI3V, is introduced and applied to a spatially homogeneous isobaric…
We apply the tensor cross interpolation (TCI) algorithm to solve equilibrium quantum impurity problems with high precision based on the weak-coupling expansion. The TCI algorithm, a kind of active learning method, factorizes…
We propose quantum simulation experiments of the Kondo impurity problem using cold alkaline-earth(-like) atoms (AEAs) in a combination of optical lattice and optical tweezer potentials. Within an ab initio model for atomic interactions in…
Predicting equipment anomalies before they escalate into failures is a critical challenge in industrial facility management. Existing approaches rely either on hand-crafted threshold rules, which lack generalizability, or on large neural…
The GW approximation represents the state-of-the-art ab-initio method for computing excited-state properties. Its execution requires control over a larger number of (often interdependent) parameters, and therefore its application in…
We consider the problem of numerically integrating functions with hyperplane discontinuities over the entire Euclidean space in many dimensions. We describe a simple process through which the Euclidean space is partitioned into simplices on…
We present a new boundary integral formulation for time-harmonic wave diffraction from two-dimensional structures with many layers of arbitrary periodic shape, such as multilayer dielectric gratings in TM polarization. Our scheme is robust…
We describe an efficient quantum embedding framework for realistic ab initio density matrix embedding (DMET) calculations in solids. We discuss in detail the choice of orbitals and mapping to a lattice, treatment of the virtual space and…
The true power of computational research typically can lay in either what it accomplishes or what it enables others to accomplish. In this work, both avenues are simultaneously embraced across several distinct efforts existing at three…
We introduce the Integrated Tsallis Combination (ITC), a hybrid impurity measure for decision tree learning that combines normalized Tsallis entropy with an exponential polarization component. While many existing measures sacrifice…
The viability of past, current and future devices for information technology hinges on their sensitivity to the presence of impurities. The latter can lead to resistivity anomalies, the so-called Kondo effect, reshape extrinsically Hall…
Many boundary element integral equation kernels are based on the Green's functions of the Laplace and Helmholtz equations in three dimensions. These include, for example, the Laplace, Helmholtz, elasticity, Stokes, and Maxwell's equations.…
Determining crystal structures from powder X-ray diffraction (PXRD) has been a significant challenge in materials science, particularly when experimental data contain noise or the target structure has a high complexity. While recent AI…
A reformulation of site-occupation embedding theory (SOET) in terms of Green's functions is presented. Referred to as site-occupation--Green's function embedding theory (SOGET), this novel extension of density-functional theory for model…
The accurate theoretical description of materials with strongly correlated electrons is a formidable challenge in condensed matter physics and computational chemistry. Dynamical Mean Field Theory (DMFT) is a successful approach that…
We generalize the interpolative separable density fitting (ISDF) method, used for compressing the four-index electron repulsion integral (ERI) tensor, to incorporate adaptive real space grids for potentially highly localized single-particle…
We consider a one-dimensional gas of spin-1/2 fermions interacting through $\delta$-function repulsive potential of an arbitrary strength. For the case of all fermions but one having spin up, we calculate time-dependent two-point…