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We have extended the density matrix renormalization group (DMRG) approach to two-fluid open many-fermion systems governed by complex-symmetric Hamiltonians. The applications are carried out for three- and four-nucleon (proton-neutron)…
Dynamical electronic- and vibrational-structure theories have received a growing interest in the last years due to their ability to simulate spectra recorded with ultrafast experimental techniques. The exact time evolution of a molecular…
We propose a novel many-body framework combining the density matrix renormalization group (DMRG) with the valence-space (VS) formulation of the in-medium similarity renormalization group. This hybrid scheme admits for favorable…
The presence of many degenerate $d/f$ orbitals makes polynuclear transition metal compounds such as iron-sulfur clusters in nitrogenase challenging for state-of-the-art quantum chemistry methods. To address this challenge, we present the…
On behalf of the development team, I review the capabilities of the BAGEL program package in this article. BAGEL is a newly-developed full-fledged program package for electronic-structure computation in quantum chemistry, which is released…
I revisit the infinite-size variant of the Density Matrix Renormalization Group (iDMRG) algorithm for obtaining a fixed-point translationally invariant matrix product wavefunction in the context of one-dimensional quantum systems. A crucial…
Entity Resolution, also called record linkage or deduplication, refers to the process of identifying and merging duplicate versions of the same entity into a unified representation. The standard practice is to use a Rule based or Machine…
The density-matrix renormalization group method (DMRG) has established itself over the last decade as the leading method for the simulation of the statics and dynamics of one-dimensional strongly correlated quantum lattice systems. In the…
The density matrix renormalization group (DMRG) algorithm is a popular alternating minimization scheme for solving high-dimensional optimization problems in the tensor train format. Classical DMRG, however, is based on sequential…
We review the variational principle in the density matrix renormalization group (DMRG) method, which maximizes an approximate partition function within a restricted degrees of freedom; at zero temperature, DMRG mini- mizes the ground state…
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…
The recently proposed combination of the valence-space in-medium similarity renormalization group (VS-IMSRG) with the density matrix renormalization group (DMRG) offers a scalable and flexible many-body approach for strongly correlated…
There has been recent interest in the deployment of ab initio density matrix renormalization group computations on high performance computing platforms. Here, we introduce a reformulation of the conventional distributed memory ab initio…
We investigate the application of the density-matrix renormalization group (DMRG) algorithm to a one-dimensional harmonic oscillator chain and compare the results with exact solutions, aiming to improve the algorithm efficiency. It has been…
Matrix product state methods are known to be efficient for computing ground states of local, gapped Hamiltonians, particularly in one dimension. We introduce the multi-targeted density matrix renormalization group method that acts on a…
Although substantial progress has been achieved in solving quantum impurity problems, the numerical renormalization group (NRG) method generally performs poorly when applied to quantum lattice systems in a real-space blocking form. The…
Discrete Laplacian operators arise ubiquitously in scientific computing and frequently appear in quantum algorithms for tasks such as linear algebra, Hamiltonian simulation, and partial differential equations. Block encoding provides the…
The eT program is an open-source electronic structure program with emphasis on performance and modularity. As its name suggests, the program features extensive coupled cluster capabilities, performing well compared to other electronic…
We introduce a versatile and practical framework for applying matrix product state techniques to continuous quantum systems. We divide space into multiple segments and generate continuous basis functions for the many-body state in each…
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…