Related papers: One-Step Relativistic Driven Similarity Renormaliz…
It is well-known that not only the orbital ordering but also the choice of the orbitals themselves as the basis may significantly influence the computational efficiency of density-matrix renormalization group (DMRG) calculations. In this…
Embedding techniques allow the efficient description of correlations within localized fragments of large molecular systems, while accounting for their environment at a lower level of theory. We introduce FragPT2: a novel embedding framework…
We introduce a hybrid approach for computing dynamical observables in strongly correlated systems using higher-order moments. This method integrates memory kernel coupling theory (MKCT) with the density matrix renormalization group (DMRG),…
We present a new theoretical approach for the simulations of X-ray photoelectron spectra of strongly correlated molecular systems that combines multireference algebraic diagrammatic construction theory (MR-ADC) [J. Chem. Phys., 2018, 149,…
The computationally expensive evaluation and storage of high-rank reduced density matrices (RDMs) has been the bottleneck in the calculation of dynamic correlation for multireference wave functions in large active spaces. We present a…
New qualitative picture of vortex length-scale dependence has been found in recent electrical transport measurements performed on strongly anisotropic BSCCO single crystals in zero magnetic field. This indicates the need for a better…
We examine the real space renormalization group method of finding \textit{excited eigenstate} (RSRG-X) of the XX spin-1/2 chain, from entanglement perspectives. Eigenmodes of entanglement Hamiltonian, especially the maximally entangled mode…
We extend the spin-adapted density matrix renormalization group (DMRG) algorithm of McCulloch and Gulacsi [Europhys. Lett.57, 852 (2002)] to quantum chemical Hamiltonians. This involves two key modifications to the non-spin-adapted DMRG…
With the increased availability of high intensity time-of-flight neutron and synchrotron X-ray scattering sources that can access wide ranges of momentum transfer, the pair distribution function method has become a standard analysis…
We study the reliability of the constrained random phase approximation (cRPA) method for the calculation of low-energy effective Hamiltonians by considering multi-orbital lattice models with one strongly correlated "target" band and two…
Exploiting symmetries in the numerical renormalization group (NRG) method significantly enhances performance by improving accuracy, increasing computational speed, and optimizing memory efficiency. Published codes focus on continuous…
The open-shell reference relativistic equation-of-motion coupled-cluster method within its four-component description is successfully implemented with the consideration of single- and double- excitation approximation. The one-body and…
Wilson's Numerical Renormalization Group (NRG) is so far the only nonperturbative technique that can reliably access low-energy properties of quantum impurity systems. We present a recent extension of the method, the DM-NRG, which yields…
Transcorrelation (TC) techniques effectively enhance convergence rates in strongly correlated fermionic systems by embedding electron-electron cusp into the Jastrow factor of similarity transformations, yielding a non-Hermitian, yet…
In this paper we examine how the predictions of conformal invariance can be widely exploited to overcome the difficulties of the density-matrix renormalization group near quantum critical points. The main idea is to match the set of…
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…
Core-level spectra of 1s electrons of elements heavier than Ne show significant relativistic effects. We combine advances in orbital optimized DFT (OO-DFT) with the spin-free exact two-component (X2C) model for scalar relativistic effects,…
Explicit stabilized methods are highly efficient time integrators for large and stiff systems of ordinary differential equations especially when applied to semi-discrete parabolic problems. However, when local spatial mesh refinement is…
We present a recently-developed renormalization group scheme, the functional renormalization group (fRG), as a many-particle method suited to account for the two-particle interactions between the electrons in complex quantum dot geometries.…
We introduce a perturbative approximation to the combined density functional theory and multireference configuration interaction (DFT/MRCI) method. The method, termed DFT/MRCI(2), results from the application of quasi-degenerate…