Related papers: Reference electronic structure calculations in one…
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…
A distributed-memory parallelization strategy for the density matrix renormalization group is proposed for cases where correlation functions are required. This new strategy has substantial improvements with respect to previous works. A…
We present a method for electronic structure calculations that retains all of the advantages of real space and addresses the inherent inefficiency of a regular grid, which has equal precision everywhere. The computations are carried out on…
Micro-Electro-Mechanical-Systems are complex structures, often involving nonlinearites of geometric and multiphysics nature, that are used as sensors and actuators in countless applications. Starting from full-order representations, we…
A recently proposed renormalization group approach to dimensional crossover in quasi-one-dimensional quantum antiferromagnets is improved and then shown to give identical results, in some cases, to those obtained earlier.
The tensor renormalization group is a promising numerical method used to study lattice statistical field theories. However, this approach is computationally expensive in 2+1 and 3+1 dimensions. Here we use tensor renormalization group…
We present an integrated multiscale framework that combines the Density Matrix Renormalization Group (DMRG) with a polarizable fluctuating-charge (FQ) force field for the simulation of electronic excited states in solution. The method…
The direct variational optimization of the two-electron reduced density matrix (2RDM) can provide a reference-independent description of the electronic structure of many-electron systems that naturally captures strong or nondynamic…
In this paper, we demonstrate a computationally efficient new approach based on deep learning (DL) techniques for analysis, design, and optimization of electromagnetic (EM) nanostructures. We use the strong correlation among features of a…
Inspired by the superblock method of White, we introduce a simple modification of the standard Renormalization Group (RG) technique for the study of quantum lattice systems. Our method which takes into account the effect of Boundary…
The Kato-Bloch perturbation formalism is used to present a density-matrix renormalization-group (DMRG) method for strongly anisotropic two-dimensional systems. This method is used to study Heisenberg chains weakly coupled by the transverse…
We review our recently developed methods for large-scale electronic structure calculations, both in one-electron theory and many-electron theory. The method are based on the density matrix representation, together with the Wannier state…
Deriving accurate energy density functional is one of the central problems in condensed matter physics, nuclear physics, and quantum chemistry. We propose a novel method to deduce the energy density functional by combining the idea of the…
In this work, we revisit fast dimension reduction approaches, as with random projections and random sampling. Our goal is to summarize the data to decrease computational costs and memory footprint of subsequent analysis. Such dimension…
We introduce a dimension reduction method for visualizing the clustering structure obtained from a finite mixture of Gaussian densities. Information on the dimension reduction subspace is obtained from the variation on group means and,…
The pair-coupled-cluster doubles (pCCD) method has emerged as a viable approach for quantum-chemical studies of strongly correlated systems. Despite its lower formal scaling (O(N$^4$)) compared to other versions of coupled cluster (CC)…
Nanoscale topological spin textures in magnetic systems are emerging as promising candidates for scalable quantum architectures. Despite their potential as qubits, previous studies have been limited to semiclassical approaches, leaving a…
We present a method for computing resonant inelastic x-ray scattering (RIXS) spectra in one-dimensional systems using the density matrix renormalization group (DMRG) method. By using DMRG to address the problem, we shift the computational…
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…
We present an implementation of the relativistic quantum-chemical density matrix renormalization group (DMRG) approach based on a matrix-product formalism. Our approach allows us to optimize matrix product state (MPS) wave functions…