相关论文: Numerical Assessment for Accuracy and GPU Accelera…

Electronic and/or vibronic coherence has been found by recent ultrafast spectroscopy experiments in many chemical, biological and material systems. This indicates that there are strong and complicated interactions between electronic states…

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…

In this paper recent substantial progress in applying the density-matrix renormalization-group (DMRG) to the simulation of the time-evolution of strongly correlated quantum systems in one dimension is reviewed. Various approaches to…

We compare accuracy of two prime time evolution algorithms involving Matrix Product States - tDMRG (time-dependent density matrix renormalization group) and TDVP (time-dependent variational principle). The latter is supposed to be superior…

The Density Matrix Renormalization Group (DMRG) algorithm is a powerful tool for solving eigenvalue problems to model quantum systems. DMRG relies on tensor contractions and dense linear algebra to compute properties of condensed matter…

Compared to ground state electronic structure optimizations, accurate simulations of molecular real-time electron dynamics are usually much more difficult to perform. To simulate electron dynamics, the time-dependent density 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 show that the time-dependent variational principle provides a unifying framework for time-evolution methods and optimisation methods in the context of matrix product states. In particular, we introduce a new integration scheme for…

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…

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…

An algorithm for the simulation of the evolution of slightly entangled quantum states has been recently proposed as a tool to study time-dependent phenomena in one-dimensional quantum systems. Its key feature is a time-evolving…

We implement and apply time-dependent density matrix renormalization group (TD-DMRG) algorithms at zero and finite temperature to compute the linear absorption and fluorescence spectra of molecular aggregates. Our implementation is within a…

We present a generalized adaptive time-dependent density matrix renormalization group (DMRG) scheme, called the {\it double time window targeting} (DTWT) technique, which gives accurate results with nominal computational resources, within…

In the numerical analysis of strongly correlated quantum lattice models one of the leading algorithms developed to balance the size of the effective Hilbert space and the accuracy of the simulation is the density matrix renormalization…

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…

We discuss a few simple modifications to time-dependent density matrix renormalization group (DMRG) algorithms which allow to access larger time scales. We specifically aim at beginners and present practical aspects of how to implement…

Combining the time-dependent variational principle (TDVP) algorithm with the parallelization scheme introduced by Stoudenmire and White for the density matrix renormalization group (DMRG), we present the first parallel matrix product state…

We propose an improved scheme to do the time dependent variational principle (TDVP) in finite matrix product states (MPS) for two-dimensional systems or one-dimensional systems with long range interactions. We present a method to represent…

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…

We study the dynamical density matrix renormalization group (DDMRG) and time-dependent density matrix renormalization group (td-DMRG) algorithms in the ab initio context, to compute dynamical correlation functions of correlated systems. We…