Related papers: Vibrational Density Matrix Renormalization Group
We use the numerical renormalization group method (NRG) to investigate a single-impurity Anderson model with a coupling of the impurity to a superconducting host. Analysis of the energy flow shows, in contrast to previous belief, that NRG…
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…
Exascale computing delivers the raw power to simulate ever larger and more chemically realistic systems, but realizing this potential requires codes that can efficiently use thousands of processors. Our real-space multigrid (RMG) density…
A numerical approach to ground-state dynamical correlation functions from Density Matrix Renormalization Group (DMRG) is developed. Using sum rules, moments of a dynamic correlation function can be calculated with DMRG, and with the moments…
As an ensemble average result, vibrational spectrum simulation can be time-consuming with high accuracy methods. We present a machine learning approach based on the range-corrected deep potential (DPRc) model to improve computing…
The density matrix renormalization group (DMRG) is a powerful method to treat static correlation. Here we present an inexpensive way to add additional dynamic correlation energy to a DMRG self-consistent field (DMRG) wave function using…
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…
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 develop a correction to the density matrix used in density matrix renormalization group calculations to take into account the incompleteness of the environment block. The correction allows successful calculations using only a single site…
We propose an accurate and efficient method to compute vibrational spectra of molecules, based on exact diagonalization of an algebraically calculated matrix based on powers of Morse coordinate. The present work focuses on the 1D potential…
We extend a previously proposed rotation and truncation scheme to optimize quantum Anderson impurity calculations with exact diagonalization [PRB 90, 085102 (2014)] to density-matrix renormalization group (DMRG) calculations. The method…
While quantum computing algorithms have been widely applied for electronic structure calculations, applications to molecular dynamics remain scarce. Complex and varied landscapes of molecular potential energy surfaces give rise to…
Shared-memory parallelization (SMP) strategies for density matrix renormalization group (DMRG) algorithms enable the treatment of complex systems in solid state physics. We present two different approaches by which parallelization of the…
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 propose a renormalization group (RG) approach to compare and collapse eigenvalue densities of random matrix models of complex systems across different system sizes. The approach is to fix a natural spectral scale by letting the model…
We present a time-step targetting scheme to simulate real-time dynamics efficiently using the density matrix renormalization group (DMRG). The algorithm works on ladders and systems with interactions beyond nearest neighbors, in contrast to…
This thesis gives an extension for the Density Matrix Renormalisation Group (DMRG) to two dimensions and described a newly developed combination of the DMRG and a Green Function Monte Carlo simulation (GFMC). The first two chapters focus on…
Multidimensional spectroscopy unveils the interplay of nuclear and electronic dynamics, which characterizes the ultrafast dynamics of various molecular and solid-state systems. In a class of models widely used for the simulation of such…
In this work, we present the first implementation of the transcorrelated electronic Hamiltonian in an optimization procedure for matrix product states by the density matrix renormalization group (DMRG) algorithm. In the transcorrelation…
The density matrix renormalization group (DMRG) of White 1992 remains to this day an integral component of many state-of-the-art methods for efficiently simulating strongly correlated quantum systems. In quantum chemistry, QC-DMRG became a…