Related papers: Vibrational Density Matrix Renormalization Group
Strong-Disorder Renormalization Group (SDRG), despite being a relatively simple real-space renormalization procedure, provides in principle exact results on the critical properties at the infinite-randomness fixed point of random quantum…
We report cutting edge performance results for a hybrid CPU-multi GPU implementation of the spin adapted ab initio Density Matrix Renormalization Group (DMRG) method on current state-of-the-art NVIDIA DGX-H100 architectures. We evaluate the…
A biorthonormal-block density-matrix renormalization group algorithm is proposed to accurately compute properties of large-scale non-Hermitian many-body systems, in which a renormalized-space partition of the non-Hermitian reduced density…
QCMaquis is a quantum chemistry software package for general molecular structure calculations in a matrix product state/matrix product operator formalism of the density matrix renormalization group (DMRG). It supports a wide range of…
The density matrix renormalization group (DMRG) approach is extended to complex-symmetric density matrices characteristic of many-body open quantum systems. Within the continuum shell model, we investigate the interplay between many-body…
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 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…
An efficient density matrix renormalization group (DMRG) algorithm is presented and applied to Y-junctions, systems with three arms of $n$ sites that meet at a central site. The accuracy is comparable to DMRG of chains. As in chains, new…
We have developed a formulation of density functional perturbation theory for the calculation of vibrational frequencies in molecules and solids, which uses numerical atomic orbitals as a basis set for the electronic states. The (harmonic)…
We combine the Density Matrix Technique (DMRG) with Green Function Monte Carlo (GFMC) simulations. The DMRG is most successful in 1-dimensional systems and can only be extended to 2-dimensional systems for strips of limited width. GFMC is…
We study the one-dimensional $S=1/2$ Heisenberg model with a uniform and a staggered magnetic fields, using the dynamical density-matrix renormalization group (DDMRG) technique. The DDMRG enables us to investigate the dynamical properties…
We report a physical background of the wave function prediction in the infinite system density matrix renormalization group (DMRG) method, from the view point of two-dimensional vertex model, a typical lattice model in statistical…
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…
Google's Tensor Processing Units (TPUs) are integrated circuits specifically built to accelerate and scale up machine learning workloads. They can perform fast distributed matrix multiplications and therefore be repurposed for other…
The symmetrized Density-Matrix-Renormalization-Group (DMRG) method is used to study linear and nonlinear optical properties of Free base porphine and metallo-porphine. Long-range interacting model, namely, Pariser-Parr-Pople (PPP) model is…
We consider chains with an optical phonon spectrum and study the reduced density matrices which occur in density-matrix renormalization group (DMRG) calculations. Both for one site and for half of the chain, these are found to be…
We explore the universal signatures of quantum phase transitions that can be extracted with the density matrix renormalization group (DMRG) algorithm applied to quantum chains with a gradient. We present high-quality data collapses for the…
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…
The strongly-contracted variant of second order N -electron valence state perturbation theory (NEVPT2) is an efficient perturbative method to treat dynamic correlation without the problems of intruder states or level shifts, while the…
A major advance in density-matrix renormalization group (DMRG) calculations has been achieved by the invention of highly efficient DMRG techniques for the simulation of real-time dynamics of strongly correlated quantum systems in one…