Related papers: Wavefunction optimization at the complete basis se…
Given a Hamiltonian with a continuous symmetry one can generally factorize that symmetry and consider the dynamics on invariant Hilbert Spaces. In Statistical Mechanics this procedure is known as the vertex-IRF map, and in certain cases,…
We summarize our recent efforts to develop the Density Matrix Renormalization Group (DMRG) method into a practical truncation strategy for large-scale nuclear shell model calculations. Following an overview of the essential features of the…
We present two new analytic formulations of the Density Matrix Renormalization Group Method. In these formulations we combine the block renormalization group (BRG) procedure with Variational and Fokker-Planck methods. The BRG method is used…
The density matrix renormalization group (DMRG) approach is arguably the most successful method to numerically find ground states of quantum spin chains. It amounts to iteratively locally optimizing matrix-product states, aiming at better…
In this study, we report a parallel algorithm for the infinite-size density matrix renormalization group (iDMRG) that is applicable to one-dimensional (1D) quantum systems with $\ell$-site periods, where $\ell$ is an even number. It…
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…
There has been recent interest in the deployment of ab initio density matrix renormalization group computations on high performance computing platforms. Here, we introduce a reformulation of the conventional distributed memory ab initio…
The projection-based wave function (WF)-in-DFT embedding enables an efficient description of both the energetics and properties of large and complex chemical systems, with accuracy exceeding that of pure DFT. Recently, we have proposed…
In the derivation of low-energy effective models for solids targeting the bands near the Fermi level, the constrained random phase approximation (cRPA) has become an appreciated tool to compute the effective interactions. The Wick-ordered…
We study the application of the density matrix renormalization group (DMRG) to systems with one-dimensional acoustic phonons. We show how the use of a local oscillator basis circumvents the difficulties with the long-range interactions…
We present a procedure to construct a configuration-interaction expansion containing arbitrary excitations from an underlying full-configuration-interaction-type wave function defined for a very large active space. Our procedure is based on…
An efficient density matrix renormalization group (DMRG) algorithm is presented for the Bethe lattice with connectivity $Z = 3$ and antiferromagnetic exchange between nearest neighbor spins $s= 1/2$ or 1 sites in successive generations $g$.…
A zero-site density matrix renormalization algorithm (DMRG0) is proposed to minimize the energy of matrix product states (MPS). Instead of the site tensors themselves, we propose to optimize sequentially the "message" tensors between…
We investigate convergence of the density matrix renormalization group (DMRG) in the thermodynamic limit for gapless systems. Although the DMRG correlations always decay exponentially in the thermodynamic limit, the correlation length at…
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…
Explicitly correlated methods, such as the transcorrelated method which shifts a Jastrow or Gutzwiller correlator from the wave function to the Hamiltonian, are designed for high-accuracy calculations of electronic structures, but their…
We propose a novel many-body framework combining the density matrix renormalization group (DMRG) with the valence-space (VS) formulation of the in-medium similarity renormalization group. This hybrid scheme admits for favorable…
The accurate electronic structure calculation for strongly correlated chemical systems requires an adequate description for both static and dynamic electron correlation, and is a persistent challenge for quantum chemistry. In order to…
We introduce DMRG[FEAST], a new method for optimizing excited-state many-body wave functions with the density matrix renormalization group (DMRG) algorithm. Our approach applies the FEAST algorithm, originally designed for large-scale…
In this paper, we analyze the numerical aspects of the inherently multi-reference density matrix renormalization group (DMRG) calculations on top of the periodic Kohn-Sham density functional theory (DFT) using the complete active space…