相关论文: Optimization of highly excited matrix product stat…

We introduce the density matrix renormalization group (DMRG) method as an efficient computational tool for one-exciton approximations with off-diagonal disorder. This method allows us to reduce the computational effort by targetting only a…

We present a general approach to converge excited state solutions to any quantum chemistry orbital optimization process, without the risk of variational collapse. The resulting Square Gradient Minimization (SGM) approach only requires…

We have devised and implemented a local ab initio Density Matrix Renormalization Group (DMRG) algorithm to describe multireference nondynamic correlations in large systems. For long molecules that are extended in one of their spatial…

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…

We apply the DMRG method to the 2 dimensional delta function potential which is a simple quantum mechanical model with asymptotic freedom and formation of bound states. The system block and the environment block of the DMRG contain the low…

We extend our previous work [J. Chem. Phys, \textbf{136}, 124121], which described a spin-adapted (SU(2) symmetry) density matrix renormalization group (DMRG) algorithm, to additionally utilize general non-Abelian point group symmetries. A…

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 describe the use of the Density Matrix Renormalization Group method as a means of approximately solving large-scale nuclear shell-model problems. We focus on an angular-momentum-conserving variant of the method and report test results…

We develop a variant of the density matrix renormalization group (DMRG) algorithm for two-dimensional cylinders that uses a real space representation along the cylinder and a momentum space representation in the perpendicular direction. The…

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 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…

Excited electronic states of molecules and solids play a fundamental role in fields such as catalysis and electronics. In electronic structure calculations, excited states typically correspond to saddle points on the surface described by…

During the past 15 years, the density matrix renormalization group (DMRG) has become increasingly important for ab initio quantum chemistry. Its underlying wavefunction ansatz, the matrix product state (MPS), is a low-rank decomposition of…

We employ the density matrix renormalization group (DMRG) and the wave function factorization method for the numerical solution of large scale nuclear structure problems. The DMRG exhibits an improved convergence for problems with realistic…

Density functional calculations of Rydberg excited states up to high energy are carried out for several molecules using an approach where the orbitals are variationally optimized by converging on saddle points on the electronic energy…

In this paper we give an introduction to the numerical density matrix renormalization group (DMRG) algorithm, from the perspective of the more general matrix product state (MPS) formulation. We cover in detail the differences between the…

The density matrix renormalization group (DMRG) is applied to some one-dimensional reaction-diffusion models in the vicinity of and at their critical point. The stochastic time evolution for these models is given in terms of a non-symmetric…

Systems of Y-junctions are interesting both from a fundamental viewpoint and because of their potential use in nanoscale devices. These systems can be studied numerically with the density matrix renormalization group(DMRG), but existing…

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…

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 $g$.…