相关论文: First multi-reference correlation treatment of bul…
The tailored coupled cluster (TCC) approach is a promising ansatz that preserves the simplicity of single-reference coupled cluster theory, while incorporating a multi-reference wave function through amplitudes obtained from a preceding…
We propose a streamlined combination scheme of the transcorrelation (TC) and coupled cluster (CC) theory, which not only increases the convergence rate with respect to the basis set, but also extends the applicability of the lowest order CC…
We consider an electrostatically induced square lattice of quantum dots and study the role of electron-electron correlations in the resulting electronic features of the system. We utilize the Wannier functions methodology in order to…
The GW approximation is a cornerstone of many-body perturbation theory for computing single-particle excitations, yet it fundamentally breaks down in strongly correlated systems where the single-reference picture fails. To overcome this…
We explore multiband effects on d-wave superconducting instabilities driven by electron-electron interactions. Our models on the two-dimensional square lattice consist of a main band with an extended Fermi surface and predominant weight…
A relativistic coupled-cluster (RCC) theory is implemented to study electron impact excitations of atomic species. As a test case, the electron impact excitations of the $3s ~ ^2S_{1/2} - 3p ~ ^2P_{1/2;3/2}$ resonance transitions are…
Accurate yet efficient modeling of chemical systems with pronounced static correlation in their excited states remains a significant challenge in quantum chemistry, as most electronic structure methods that can adequately capture static…
In correlated electron materials, the application of many-body techniques for the study of interaction effects or unconventional superconductivity often requires the formulation of an effective low-energy model that contains only the…
Multilevel Monte Carlo (MLMC) has become an important methodology in applied mathematics for reducing the computational cost of weak approximations. For many problems, it is well-known that strong pairwise coupling of numerical solutions in…
We investigate the role of the electron correlation effects in the calculations of the electric dipole polarizabilities (\alpha) of elements belonging to three different groups of periodic table. To understand the propagation of the…
Combined first order reversal curve (FORC) analyses of the magnetization (M-FORC) and magnetoresistance (MR-FORC) have been employed to provide a comprehensive study of the M-MR correlation in two canonical systems: a NiFe/Cu/FePt pseudo…
We present an embedding approach to treat local electron correlation effects in periodic environments. In a single, consistent framework, our plane-wave based scheme embeds a local high-level correlation calculation (here Coupled Cluster…
Quantum-mechanical methods are widely used for understanding molecular interactions throughout biology, chemistry, and materials science. Quantum diffusion Monte Carlo (DMC) and coupled cluster with single, double, and perturbative triple…
In this work, we develop a size extensive Auxiliary-Field Quantum Monte Carlo (AFQMC) approach that scales as $O(N^5)$ for local energy evaluation by treating the Coupled Cluster Singles and Doubles (CCSD) trial wavefunctions…
Multi-configurational approaches yield universal wave function parameterizations that can qualitatively well describe electronic structures along reaction pathways. For quantitative results, multi-reference perturbation theory is required…
Low-dimensional beryllium systems constitute interesting case studies for the test of correlation methods because of the importance of both static and dynamical correlation in the formation of the bond. Aiming to describe the whole…
We develop a theory for electron-electron interaction-induced many-body effects in three dimensional (3D) Weyl or Dirac semimetals, including interaction corrections to the polarizability, electron self-energy, and vertex function, up to…
Effects of electron correlation on the electronic structure and magnetic properties of the Gd(0001) surface are investigated using of the full-potential linearized augmented plane wave implementation of correlated band theory ("LDA+U"). The…
The spectroscopic effects of electron-phonon coupling in mixed-valence chlorine-bridged Pt chains complexes are investigated through a parallel infrared and Raman study of three compounds with decreasing Pt-Pt distance along the chain. The…
A systematic method to account for electron correlation in periodic systems which can predict quantitatively correct band structures of non-conducting solids from first principles is presented. Using localized Hartree-Fock orbitals (both…