Related papers: Second-Order Self-Consistent-Field Density-Matrix …

We propose an initialization procedure for the density-matrix renormalization group (DMRG): {\it the recursive sweep method}. In a conventional DMRG calculation, the infinite-algorithm, where two new sites are added to the system at each…

Kohn-Sham Density Functional Theory (KS-DFT) has been traditionally solved by the Self-Consistent Field (SCF) method. Behind the SCF loop is the physics intuition of solving a system of non-interactive single-electron wave functions under…

A second order accurate numerical scheme is proposed and analyzed for the periodic three-component Macromolecular Microsphere Composite(MMC) hydrogels system, a ternary Cahn-Hilliard system with a Flory-Huggins-deGennes free energy…

The numerical renormalization group (NRG) is rephrased as a variational method with the cost function given by the sum of all the energies of the effective low-energy Hamiltonian. This allows to systematically improve the spectrum obtained…

Analytic energy gradients are presented for a variational two-electron reduced-density-matrix-driven complete active space self-consistent field (v2RDM-CASSCF) procedure that employs the density-fitting (DF) approximation to the…

Variational approaches for the calculation of vibrational wave functions and energies are a natural route to obtain highly accurate results with controllable errors. However, the unfavorable scaling and the resulting high computational cost…

The density-matrix renormalization-group (DMRG) algorithm is extended to treat time-dependent problems. The method provides a systematic and robust tool to explore out-of-equilibrium phenomena in quantum many-body systems. We illustrate the…

We report a spin-free formulation of the multireference (MR) driven similarity renormalization group (DSRG) by employing the ensemble normal ordering of Mukherjee and Kutzelnigg [W. Kutzelnigg and D. Mukherjee, J. Chem. Phys. 107, 432…

The property of quantum many-body systems under spatial reflection and the relevant physics of renormalization group (RG) procedure are revealed. By virtue of the matrix product state (MPS) representation, various attributes for…

To figure out the stability issues brought by renewable energy sources (RES) with non-Gaussian uncertainties in isolated microgrids, this paper proposes a chance constrained stability constrained optimal power flow (CC-SC-OPF) model.…

We present the Copupled Cluster (CC) method and the Density matrix Renormalization Grooup (DMRG) method in a unified way, from the perspective of recent developments in tensor product approximation. We present an introduction into recently…

We present a simple method, combining the density-matrix renormalization-group (DMRG) algorithm with finite-size scaling, which permits the study of critical behavior in quantum spin chains. Spin moments and dimerization are induced by…

Prolonged blackouts in distribution systems (DSs) with high penetration of distributed energy resources (DERs) necessitate novel restoration strategies to rapidly restore loads. However, the resulting complex optimization problem…

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…

In this paper, we analyze the numerical aspects of the inherently multi-reference density matrix renormalization group (DMRG) calculations on top of the periodic Kohn-Sham density functional theory (DFT) using the complete active space…

We investigate the density matrix renormalization group (DMRG) discovered by White and show that in the case where the renormalization eventually converges to a fixed point the DMRG ground state can be simply written as a ``matrix product''…

We apply the DMRG method to the 2 dimensional delta function potential which is a simple quantum mechanical model with asymptotic freedom and formation of bound states. The system block and the environment block of the DMRG contain the low…

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 efficient and reliable treatment of both spin-orbit coupling (SOC) and electron correlation is essential for understanding f-element chemistry. We analyze two approaches to the problem, the one-step approach where both effects are…

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…