相关论文: First multi-reference correlation treatment of bul…
We discuss diagrammatic modifications to the coupled cluster doubles (CCD) equations, wherein different groups of terms out of rings, ladders, crossed-rings and mosaics can be removed to form approximations to the coupled cluster method, of…
Multiferroic materials, which simultaneously exhibit ferroelectricity and magnetism, have attracted substantial attention due to their fascinating physical properties and potential technological applications. With the trends towards device…
The two-leg Hubbard ladder is characterized by the ratio of the inter- to intra-leg hopping t_perp/t, the relative interaction strength U/t and the electron filling. Here, using density matrix renormalization group and Monte Carlo…
We report a new implementation of multireference algebraic diagrammatic construction theory (MR-ADC) for simulations of electron attachment and ionization in strongly correlated molecular systems (EA/IP-MR-ADC). Following our recent work on…
In this study, we evaluate multi-configurational trial wave function protocols for phaseless auxiliary field quantum Monte Carlo (ph-AFQMC) on transition metal containing systems. First, we benchmark vertical ionization potentials for 22 3d…
We present algebraic diagrammatic construction theory for simulating spin-orbit coupling and electron correlation in charged electronic states and photoelectron spectra. Our implementation supports Hartree-Fock and multiconfigurational…
We use a Green's function method with Random Phase Approximation to show how magnetic correlations may affect electric polarization in multiferroic materials with magnetic-exchange-type magnetoelectric coupling. We use a model spin 1/2…
The $\Lambda_c p$ momentum correlation functions are investigated using $\Lambda_c N$ interactions derived within the covariant chiral effective field theory. Our analysis reveals that the interaction is weakly attractive in the…
The femtoscopic correlation function has been established in recent years as a high-precision tool for investigating hadron-hadron interactions and exotic states, providing stringent constraints on the dynamics of low-energy strong…
This paper introduces a novel ansatz-based technique for solution of the Hubbard model over two length scales. Short range correlations are treated exactly using a dynamical cluster approximation QMC simulation, while longer-length-scale…
We incorporate explicit, non-perturbative treatment of spin-orbit coupling into ab initio auxiliary-field quantum Monte Carlo (AFQMC) calculations. The approach allows a general computational framework for molecular and bulk systems in…
We study s-wave Cooper pairing in heavy-fermion systems. We analyze the periodic Anderson model by means of the variational cluster approach (VCA) focusing on the interorbital Cooper pairing between a conduction electron ($c$ electron) and…
Many-body perturbation theory (MBPT) based on Green's functions and Feynman diagrams provides a fundamental theoretical framework for various \emph{ab initio} computational approaches in molecular and materials science, including the random…
The coupled cluster method (CCM) is a method of quantum many-body theory that may provide accurate results for the ground-state properties of lattice quantum spin systems even in the presence of strong frustration and for lattices of…
We present and discuss some ideas concerning an ``average-pair-density functional theory'', in which the ground-state energy of a many-electron system is rewritten as a functional of the spherically and system-averaged pair density. These…
Functional magnetic resonance (fMRI) is an invaluable tool in studying cognitive processes in vivo. Many recent studies use functional connectivity (FC), partial correlation connectivity (PC), or fMRI-derived brain networks to predict…
In the quest of why there should be a single transition temperature in a multi-gapped system like Fe-based materials we use two band model for simplicity. The model comprises of spin density wave (SDW), orbital density wave (ODW) arising…
The electronic band structure of bulk ferromagnetic iron is explored by angle-resolved photoemission for electron correlation effects. Fermi surface cross-sections as well as band maps are contrasted with density functional calculations.…
Due to the infinite summation of bubble diagrams, the $GW$ approximation of Green's function perturbation theory has proven particularly effective in the weak correlation regime, where this family of Feynman diagrams is important. However,…
Multimodal image fusion aims to combine relevant information from images acquired with different sensors. In medical imaging, fused images play an essential role in both standard and automated diagnosis. In this paper, we propose a novel…