相关论文: Multi-reference perturbation theory with Cholesky …

We present a renormalized second-order perturbation theory (rPT2), based on a Kohn-Sham (KS) reference state, for the electron correlation energy that includes the random-phase approximation (RPA), second-order screened exchange (SOSEX),…

The density-matrix renormalization group (DMRG) method, which can deal with a large active space composed of tens of orbitals, is nowadays widely used as an efficient addition to traditional complete active space (CAS)-based approaches. In…

The density matrix renormalization group (DMRG) method has already proved itself as a very efficient and accurate computational method, which can treat large active spaces and capture the major part of strong correlation. Its application on…

In this work, we simulate the electron dynamics in molecular systems with the Time-Dependent Density Matrix Renormalization Group (TD-DMRG) algorithm. We leverage the generality of the so-called tangent-space TD-DMRG formulation and design…

The $\Delta$NO two-electron density matrix (2-RDM) and energy expression are derived from a multideterminantal wave function. The approximate $\Delta$NO 2-RDM is combined with an on-top density functional and a double-counting correction to…

We present a numerical implementation of the density matrix renormalization group (DMRG) using the discrete variable representation (DVR) basis set. One main advantage of using the local DVR basis sets is that the computations of…

We apply the density-matrix renormalization group technique to magnetic molecules in order to evaluate the low-lying energy spectrum. In particular, we investigate the giant Keplerate molecule Mo72Fe30 where 30 Fe3+ ions (spins 5/2) occupy…

We explore the application of the nonperturbative functional renormalization group (NPFRG) within its most common approximation scheme based on truncations of the derivative expansion, to the $Z_2$-symmetric scalar $\varphi^4$ theory as the…

In this work, we introduce a new approach for constructing a renormalized and regularized Fock matrix for self-consistent field calculations. The scheme relies on second-order perturbation theory and is conceptually related to quasiparticle…

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…

High resolution Neutron Spin Echo (NSE) spectroscopy was used to investigate the dynamics of an 3D Heisenberg ferromagnet in the exchange-controlled regime over a broad range of temperatures and momentum transfer. These results allow for…

Multireference density functional theory (MR-DFT) has been a pivotal method for studying nuclear low-lying states and neutrinoless double-beta ($0\nu\beta\beta$) decay. However, quantifying their theoretical uncertainties has been a…

By using the density matrix renormalization group (DMRG) technique, the incommensurate quantum Frenkel-Kontorova model is investigated numerically. It is found that when the quantum fluctuation is strong enough, the \emph{g}-function…

We report the development of the theory and computer program for analytical nuclear energy gradients for (extended) multi-state complete active space perturbation theory (CASPT2) with full internal contraction. The vertical shifts are also…

A new density matrix renormalisation group (DMRG) approach is presented for quantum systems of two spatial dimensions. In particular, it is shown that it is possible to create a multi-chain-type 2D DMRG approach which utilises previously…

Efficiently recovering dynamic correlation in strongly correlated systems without incurring prohibitive computational costs remains a central challenge in quantum chemistry. In this Perspective, we review and benchmark methods capable of…

Numerical renormalization group (NRG) calculations of quantum impurity models, based on a logarithmic discretization in energy of electronic or bosonic Hamiltonians, provide a powerful tool to describe physics involving widely separated…

The density matrix renormalization group (DMRG) method generates the low-energy states of linear systems of $N$ sites with a few degrees of freedom at each site by starting with a small system and adding sites step by step while keeping…

We adapt White's density matrix renormalisation group (DMRG) to the direct study of critical phenomena. We use the DMRG to generate transformations in the space of coupling constants. We postulate that a study of density matrix eigenvalues…

We show that the numerical renormalization group (NRG) is a viable multi-band impurity solver for Dynamical Mean Field Theory (DMFT), offering unprecedent real-frequency spectral resolution at arbitrarily low energies and temperatures. We…