Related papers: Excited-state DMRG made simple with FEAST
We have studied transition metal clusters from a quantum information theory perspective using the density-matrix renormalization group (DMRG) method. We demonstrate the competition between entanglement and interaction localization. We also…
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…
Problems in quantum chemical simulations, especially achieving accurate excited-state potential energy surfaces, are among the primary applications to achieve quantum utility. On near-term quantum hardware, variants of the variational…
The fuzzy sphere regularization provides a powerful framework for studying three-dimensional (3D) conformal field theories (CFTs) by mapping them onto numerically tractable lattice models on the spherical lowest Landau level. However, the…
This paper provides a study and discussion of earlier as well as novel more efficient schemes for the precise evaluation of finite-temperature response functions of strongly correlated quantum systems in the framework of the time-dependent…
We introduce a novel methodology for simulating the excited-state dynamics of extensive molecular aggregates in the framework of the long-range corrected time-dependent density-functional tight-binding fragment molecular orbital method…
Using the dynamical mean-field theory (DMFT) as a `booster-rocket', the functional renormalization group (fRG) can be upgraded from a weak-coupling method to a powerful computation tool for strongly interacting fermion systems. The strong…
Charge and energy transfer in biological and synthetic organic materials are strongly influenced by the coupling of electronic states to high-frequency underdamped vibrations under dephasing noise. Non-perturbative simulations of these…
The FEAST algorithm, due to Polizzi, is a typical contour-integral based eigensolver for computing the eigenvalues, along with their eigenvectors, inside a given region in the complex plane. It was formulated under the circumstance that the…
The purpose of this paper is (i) to present a generic and fully functional implementation of the density-matrix renormalization group (DMRG) algorithm, and (ii) to describe how to write additional strongly-correlated electron models and…
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…
Variational calculations of excited electronic states are carried out by finding saddle points on the surface that describes how the energy of the system varies as a function of the electronic degrees of freedom. This approach has several…
In this paper we describe how the density matrix renormalization group (DMRG) can be used for quantum chemical calculations for molecules, as an alternative to traditional methods, such as configuration interaction or coupled cluster…
The Density Matrix Renormalization Group (DMRG) method is developed for application to realistic nuclear systems. Test results are reported for 24Mg.
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…
The reduced density matrix (RDM) is crucial in quantum many-body systems for understanding physical properties, including all local physical quantity information. This study aims to minimize various error constraints that causes challenges…
We present a detailed discussion of a novel dynamical renormalization group scheme: the Dynamically Driven Renormalization Group (DDRG). This is a general renormalization method developed for dynamical systems with non-equilibrium critical…
The density matrix renormalization group (DMRG) has become an indispensable numerical tool to find exact eigenstates of finite-size quantum systems with strong correlation. In the fields of condensed matter, nuclear structure and molecular…
The density matrix renormalization group (DMRG) has been extended to study quantum phase transitions on random graphs of fixed connectivity. As a relevant example, we have analysed the random Ising model in a transverse field. If the…
We present a multi-scale approach to efficiently embed an ab initio correlated chemical fragment described by its energy-weighted density matrices, and entangled with a wider mean-field many-electron system. This approach, first presented…