Related papers: Orbital Optimization in the Density Matrix Renorma…
We generalize the recently introduced Density-Matrix Renormalization Group (DMRG-X) [Khemani et al, PRL 2016] algorithm to obtain Floquet eigenstates of one-dimensional, periodically driven many-body localized systems. This generalization…
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…
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…
One of the key challenges of quantum-chemical multi-configuration methods is the necessity to manually select orbitals for the active space. This selection requires both expertise and experience and can therefore impose severe limitations…
We introduce a new computational method to study porphyrin-like transition metal complexes, bridging density functional theory and exact many-body techniques, such as the density matrix renormalization group (DMRG). We first derive a…
We present a dynamical simulation scheme to model the highly correlated excited state dynamics of linear polyenes. We apply it to investigate the internal conversion processes of carotenoids following their photoexcitation. We use the…
A brief review of the interaction-round-a-face (IRF) density-matrix renormalization-group (DMRG) method. We have demonstrated the numerical superiority of IRF-DMRG method applied to SU(2) invariant quantum spin chains over the conventional…
A new numerical method for the solution of the Dynamical Mean Field Theory's self-consistent equations is introduced. The method uses the Density Matrix Renormalization Group technique to solve the associated impurity problem. The new…
This study examines several techniques to improve the efficiency of the linearized multireference driven similarity renormalization group truncated to one- and two-body operators [MR-LDSRG(2)]. We propose a sequential MR-LDSRG(2)…
The spin 1/2 XXZ chain in a random magnetic field pointing in the Z direction is numerically studied using the Density Matrix Renormalization Group (DMRG) method. The phase diagram as a function of the anisotropy of the XXZ Hamiltonian and…
The accurate resolution of the chemical properties of strongly correlated systems, such as biradicals, requires the use of electronic structure theories that account for both multi-reference as well as dynamic correlation effects. A variety…
We present a new second order complete active space self-consistent field implementation to converge wavefunctions for both large active spaces and large atomic orbital (AO) bases. Our algorithm decouples the active space wavefunction…
We present a real-space renormalization group approach for the corner Hamiltonian, which is relevant to the reduced density matrix in the density matrix renormalization group. A set of self-consistent equations that the renormalized…
We propose a new density matrix renormalization group (DMRG) approach to study lattices including bosons. The key to the new approach is an exact mapping of a boson site containing 2^N states to N pseudo-sites, each with 2 states. The…
We present the first implementation of a density matrix renormalization group algorithm embedded in an environment described by density functional theory. The frozen density embedding scheme is used with a freeze-and-thaw strategy for a…
Multi-configurational wave-function theory (MC-WFT) that combines complete active space self-consistent field (CASSCF) approach with subsequent state interaction (SI) treatment of spin-orbit coupling (SOC), abbreviated as CASSCF-SO, plays…
In this work, we present the first implementation of the transcorrelated electronic Hamiltonian in an optimization procedure for matrix product states by the density matrix renormalization group (DMRG) algorithm. In the transcorrelation…
We present a Gaussian-basis implementation of orbital-free density-functional theory (OF-DFT) in which the trust-region image method (TRIM) is used for optimization. This second-order optimization scheme has been constructed to provide…
Nematic order is an exotic property observed in several strongly correlated systems, such as the iron-based superconductors. Using large-scale density matrix renormalization group (DMRG) techniques, we study at zero-temperature the nematic…
We develop the Density Matrix Renormalization Group (DMRG) technique for numerically studying incompressible fractional quantum Hall (FQH) states on the sphere. We calculate accurate estimates for ground state energies and excitationgaps at…