Related papers: Explicitly correlated electronic structure calcula…
Current descriptions of the ab initio DMRG algorithm use two superficially different languages: an older language of the renormalization group and renormalized operators, and a more recent language of matrix product states and matrix…
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…
We improve the methodology to construct a complete active space-configuration interaction (CAS-CI) expansion for density-matrix renormalization group (DMRG) wave function using matrix-product state representation, inspired by the…
The density matrix renormalization group (DMRG) is a celebrated tensor network algorithm, which computes the ground states of one-dimensional quantum many-body systems very efficiently. Here we propose an improved formulation of continuous…
Accurate many-body treatments of condensed-phase systems are challenging because correlated solvers such as full configuration interaction (FCI) and the density matrix renormalization group (DMRG) scale exponentially with system size.…
We design a quantum molecular dynamics method for strongly correlated electron metals. The strong electronic correlation effects are treated within a real-space version of the Gutzwiller variational approximation (GA), which is suitable for…
Within the finite-field Kohn-Sham framework, static electric response properties of diatomic molecules are presented. The electronic energy, dipole moment ({\boldmath$\mu$}), static dipole polarizability ({\boldmath$\alpha$}) and…
We present optimized tight-binding models with atomic orbitals to improve \textit{ab initio} tight-binding models constructed by truncating full density functional theory (DFT) Hamiltonian based on localized orbitals. Retaining qualitative…
The widely used density matrix renormalization group (DRMG) method often fails to converge in systems with multiple length scales, such as lattice discretizations of continuum models and dilute or weakly doped lattice models. The local…
Transition metal complexes present significant challenges for electronic structure theory due to strong electron correlation arising from partially filled $d$-orbitals. We compare our recently developed Tensor Product Selected Configuration…
Application of current and near-term quantum hardware to the electronic structure problem is highly limited by qubit counts, coherence times, and gate fidelities. To address these restrictions within the variational quantum eigensolver…
An efficient density matrix renormalization group (DMRG) algorithm is presented and applied to Y-junctions, systems with three arms of $n$ sites that meet at a central site. The accuracy is comparable to DMRG of chains. As in chains, new…
We present an accurate local density-functional for electronic-structure calculations within the density functional theory (DFT). The functional is derived by analyzing the structure of the standard perturbative expansion of the correlation…
Achieving chemical accuracy for strongly correlated molecules is a defining milestone for first-generation, fault-tolerant quantum computers, yet the factorial growth of three, four, and six-index tensor contractions in coupled-cluster…
We introduce and systematically investigate a novel approach combining the Uhlmann gauge bundle with Density Matrix Renormalization Group (DMRG) and Matrix Product State (MPS) techniques to enhance the representation and preservation of…
In this paper we examine how the predictions of conformal invariance can be widely exploited to overcome the difficulties of the density-matrix renormalization group near quantum critical points. The main idea is to match the set of…
In this study, the higher-order tensor renormalization group (HOTRG) method is applied to a lattice glass model that has local constraints on the occupation number of neighboring particles represented by many-body interactions. This model…
We demonstrate how to parallelize the density matrix renormalization group (DMRG) algorithm in real space through a straightforward modification of serial DMRG. This makes it possible to apply at least an order of magnitude more…
We use density-matrix renormalization group, applied to a one-dimensional model of continuum Hamiltonians, to accurately solve chains of hydrogen atoms of various separations and numbers of atoms. We train and test a machine-learned…
Density Matrix Renormalization Group (DMRG) or Matrix Product States (MPS) are widely acknowledged as highly effective and accurate methods for solving one-dimensional quantum many-body systems. However, the direct application of DMRG to…