Related papers: A Strictly Single-Site DMRG Algorithm with Subspac…
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…
Maximum marginal likelihood estimation (MMLE) can be formulated as the optimization of a free energy functional. From this viewpoint, the Expectation-Maximisation (EM) algorithm admits a natural interpretation as a coordinate descent method…
Density matrix downfolding (DMD) is a technique for regressing low-energy effective Hamiltonians from quantum many-body Hamiltonians. One limiting factor in the accuracy of classical implementations of DMD is the presence of…
We have proposed a density-matrix renormalization group (DMRG) scheme to optimize the one-electron basis states of molecules. It improves significantly the accuracy and efficiency of the DMRG in the study of quantum chemistry or other…
To overcome the limitations of the traditional state-averaging approaches in excited state calculations, where one solves for and represents all states between the ground state and excited state of interest, we have investigated a number of…
Density Matrix Renormalization Group (DMRG) algorithm has been extremely successful for computing the ground states of one-dimensional quantum many-body systems. For problems concerned with mixed quantum states, however, it is less…
We have studied quantum data compression for finite quantum systems where the site density matrices are not independent, i.e., the density matrix cannot be given as direct product of site density matrices and the von Neumann entropy is not…
During the past 15 years, the density matrix renormalization group (DMRG) has become increasingly important for ab initio quantum chemistry. Its underlying wavefunction ansatz, the matrix product state (MPS), is a low-rank decomposition of…
In this paper, we consider the offline and online Constraint Energy Minimizing Generalized Mul- tiscale Finite Element Method (CEM-GMsFEM) for high-contrast linear elasticity problem. Offline basis construction starts with an auxiliary…
This article introduces an advanced space mapping (SM) technique that applies a shared electromagnetic (EM)-based coarse model for multistate tuning-driven multiphysics optimization of tunable filters. The SM method combines the…
Multi-energy microgrid (MEMG) offers an effective approach to deal with energy demand diversification and new energy consumption on the consumer side. In MEMG, it is critical to deploy an energy management system (EMS) for efficient…
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…
In this work, we present a study combining two approaches in the context of solving PDEs: the continuous finite element method (FEM) and more recent techniques based on neural networks. In recent years, physics-informed neural networks…
We present an efficient implementation of the Density Matrix Renormalization Group (DMRG) algorithm that includes an optimal ordering of the proton and neutron orbitals and an efficient expansion of the active space utilizing various…
This paper is concerned with the numerical minimization of energy functionals in Hilbert spaces involving convex constraints coinciding with a semi-norm for a subspace. The optimization is realized by alternating minimizations of the…
In this article, we present a novel approach for block-structured adaptive mesh refinement (AMR) that is suitable for extreme-scale parallelism. All data structures are designed such that the size of the meta data in each distributed…
We develop computational methods for approximating the solution of a linear multi-term matrix equation in low rank. We follow an alternating minimization framework, where the solution is represented as a product of two matrices, and…
We present a novel formulation of the vibrational density matrix renormalization group (vDMRG) algorithm tailored to strongly anharmonic molecules described by general high-dimensional model representations of potential energy surfaces. For…
Data augmentation improves the convergence of iterative algorithms, such as the EM algorithm and Gibbs sampler by introducing carefully designed latent variables. In this article, we first propose a data augmentation scheme for the…
We introduce a hybrid approach to applying the density matrix renormalization group (DMRG) to continuous systems, combining a grid approximation along one direction with a finite Gaussian basis set along the remaining two directions. This…