Related papers: Marshall's sign rule and DMRG acceleration
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…
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…
Dynamical electronic- and vibrational-structure theories have received a growing interest in the last years due to their ability to simulate spectra recorded with ultrafast experimental techniques. The exact time evolution of a molecular…
The massive Schwinger model is studied, using a density matrix renormalization group approach to the staggered lattice Hamiltonian version of the model. Lattice sizes up to 256 sites are calculated, and the estimates in the continuum limit…
A distributed-memory parallelization strategy for the density matrix renormalization group is proposed for cases where correlation functions are required. This new strategy has substantial improvements with respect to previous works. A…
Wilson's numerical renormalization group (NRG) method for solving quantum impurity models yields a set of energy eigenstates that have the form of matrix product states (MPS). White's density matrix renormalization group (DMRG) for treating…
Representing massless Dirac fermions on a spatial lattice poses a potential challenge known as the Fermion Doubling problem. Addition of a quadratic term to the Dirac Hamiltonian circumvents this problem. We show that the modified…
We develop a density-matrix renormalization group (DMRG) algorithm for the simulation of quantum circuits. This algorithm can be seen as the extension of time-dependent DMRG from the usual situation of hermitian Hamiltonian matrices to…
Although many techniques have been applied to matrix factorization (MF), they may not fully exploit the feature structure. In this paper, we incorporate the grouping effect into MF and propose a novel method called Robust Matrix…
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…
We propose to execute deep neural networks (DNNs) with dynamic and sparse graph (DSG) structure for compressive memory and accelerative execution during both training and inference. The great success of DNNs motivates the pursuing of…
We study discretization effects of the Wilson and staggered Dirac operator with $N_{\rm c}>2$ using chiral random matrix theory (chRMT). We obtain analytical results for the joint probability density of Wilson-chRMT in terms of a…
Configuration-interaction-type calculations on electronic and vibrational structure are often the method of choice for the reliable approximation of many-particle wave functions and energies. The exponential scaling, however, limits their…
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…
Variational approaches for the calculation of vibrational wave functions and energies are a natural route to obtain highly accurate results with controllable errors. However, the unfavorable scaling and the resulting high computational cost…
We investigate the behavior of antiferromagnetic integer-spin chains in a staggered magnetic field, by means of the density-matrix renormalization group, carefully addressing the role of finite-size effects within the Haldane phase at small…
The presence of many degenerate $d/f$ orbitals makes polynuclear transition metal compounds such as iron-sulfur clusters in nitrogenase challenging for state-of-the-art quantum chemistry methods. To address this challenge, we present the…
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…
We reformulate the density matrix renormalization group method (DMRG) in terms of a single block, instead of the standard left and right blocks used in the construction of the superblock. This version of the DMRG, which we call the puncture…
I present a density-matrix renormalization-group (DMRG) method for calculating dynamical properties and excited states in low-dimensional lattice quantum many-body systems. The method is based on an exact variational principle for dynamical…