相关论文: Exploring Coupled Cluster Green's function as a me…

This paper investigates the problem of Graph Spectral Clustering with negative similarities, resulting from document embeddings different from the traditional Term Vector Space (like doc2vec, GloVe, etc.). Solutions for combinatorial…

Earth embedding models transform Earth observation data into embeddings uniquely tied to locations on the Earth's surface. These models are typically evaluated in isolation, comparing the downstream task performance across different Earth…

Coupled cluster methods are widely regarded as the gold standard of computational quantum chemistry as they are perceived to offer the best compromise between computational cost and a high-accuracy resolution of the ground state eigenvalue…

Motivated by the observation and prediction of clustering behavior for impurities substituted into the host lattice of a real material, and the dramatic impact this can have on electronic properties, we develop a simple approach to describe…

The development of numerical methods capable of simulating realistic materials with strongly correlated electrons, with controllable errors, is a central challenge in quantum many-body physics. Here we describe how a hybrid between…

A numerical method for calculation of the electronic structure of transition metal impurities in semiconductors based on the Green function technique is developed. The electronic structure of 3d impurity is calculated within the LDA+U…

The accurate determination of the electronic structure of strongly correlated materials using first principle methods is of paramount importance in condensed matter physics, computational chemistry, and material science. However, due to the…

The family of Green's function methods based on the $GW$ approximation has gained popularity in the electronic structure theory thanks to its accuracy in weakly correlated systems combined with its cost-effectiveness. Despite this,…

We present a complete prescription for the numerical calculation of surface Green's functions and self-energies of semi-infinite quasi-onedimensional systems. Our work extends the results of Sanvito et al. [1] generating a robust algorithm…

The Cluster Expansion (CE) Method encounters significant computational challenges in multicomponent systems due to the computational expense of generating training data through density functional theory (DFT) calculations. This work aims to…

Molecular fragment or embedding methods are powerful techniques for overcoming scalability limitations in electronic structure theory by dividing large molecular systems into individual units that are small enough to be treated using…

The O vacancy (Ov) formation energy, $E_\textrm{Ov}$, is an important property of a metal-oxide, governing its performance in applications such as fuel cells or heterogeneous catalysis. These defects are routinely studied with density…

In the present work, genetic algorithm method (GA) is applied to the problem of impurity at the center of a spherical quantum dot for infinite confining potential case. For this purpose, any trial variational wave function is considered for…

We study in this paper a non-equilibrium Fermi-edge problem where the system under investigation is a single electron reservoir putting under an AC electric field. We show that the electron Green's function and other correlation functions…

The single particle Green's function provides valuable information on the momentum and energy-resolved spectral properties for a strongly correlated system. In large-scale numerical calculations using quantum Monte Carlo (QMC), dynamical…

The iterative qubit coupled cluster (iQCC) method is a systematic variational approach to solve the electronic structure problem on universal quantum computers. It is able to use arbitrarily shallow quantum circuits at expense of iterative…

We introduce three new analytical and semi-analytical tools that allow one to determine the topological character of impurity Shiba chains. The analytical methods are based on calculating the effective Green's function of an infinite…

We revisit the volume Green's function integral equation for modelling light scattering with discretization strategies as well as numerical integration recipes borrowed from finite element method. The merits of introducing finite element…

We review the recent progress in the theory of inhomogeneous superconductors. It was shown that Gor'kov's self-consistency equation needs a pairing constraint derived from the Anomalous Green's function. The Bogoliubov-de Gennes equations…

In this work we introduce a generalized flavor, in the sense of generalized Kohn-Sham density functional theory (gKS-DFT), of the recently derived local potential functional embedding theory (LPFET) [J. Chem. Theory Comput. 2025, 21, 20,…