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The Density Matrix Renormalization Group (DMRG) method has become a prominent tool for simulating strongly correlated electronic systems characterized by dominant static correlation effects. However, capturing the full scope of electronic…
We have devised and implemented a local ab initio Density Matrix Renormalization Group (DMRG) algorithm to describe multireference nondynamic correlations in large systems. For long molecules that are extended in one of their spatial…
The recent development of the density matrix renormalization group (DMRG) method in multireference quantum chemistry makes it practical to evaluate static correlation in a large active space, while dynamic correlation provides a critical…
We present two efficient and intruder-free methods for treating dynamic correlation on top of general multi-configuration reference wave functions---including such as obtained by the density matrix renormalization group (DMRG) with large…
The strongly-contracted variant of second order N -electron valence state perturbation theory (NEVPT2) is an efficient perturbative method to treat dynamic correlation without the problems of intruder states or level shifts, while the…
The dissociation of $\rm N_2$ and $\rm N_2^+$ has been studied by using the \emph{ab initio} Density Matrix Renormalization Group (DMRG) method. Accurate Potential Energy Surfaces (PES) have been obtained for the electronic ground states of…
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…
The quantum chemical version of the density matrix renormalization group (DMRG) method has established itself as one of the methods of choice for calculations of strongly correlated molecular systems. Despite its great ability to capture…
We introduce the Nuclear Electronic All-Particle Density Matrix Renormalization Group (NEAP-DMRG) method for solving the time-independent Schr\"odinger equation simultaneously for electrons and other quantum species. In contrast to already…
In the past two decades, the density matrix renormalization group (DMRG) has emerged as an innovative new method in quantum chemistry relying on a theoretical framework very different from that of traditional electronic structure…
We present a second-order N-electron valence state perturbation theory (NEVPT2) based on a density matrix renormalization group (DMRG) reference wave function that exploits a Cholesky decomposition of the two-electron repulsion integrals…
The density matrix renormalization group (DMRG) method has already proved itself as a very efficient and accurate computational method, which can treat large active spaces and capture the major part of strong correlation. Its application on…
In this work, we simulate the electron dynamics in molecular systems with the Time-Dependent Density Matrix Renormalization Group (TD-DMRG) algorithm. We leverage the generality of the so-called tangent-space TD-DMRG formulation and design…
The Density Matrix Renormalisation Group (DMRG) is an electronic structure method that has recently been applied to ab-initio quantum chemistry. Even at this early stage, it has enabled the solution of many problems that would previously…
The density-matrix renormalization group (DMRG) method, which can deal with a large active space composed of tens of orbitals, is nowadays widely used as an efficient addition to traditional complete active space (CAS)-based approaches. In…
We recently introduced [J. Chem. Phys. 152 2020, 204103] the nuclear-electronic all-particle density matrix renormalization group method (NEAP-DMRG) to solve the molecular Schr\"{o}dinger equation, based on a stochastically optimized…
The Density Matrix Renormalization Group (DMRG) has become a powerful numerical method that can be applied to low-dimensional strongly correlated fermionic and bosonic systems. It allows for a very precise calculation of static, dynamic and…
We present an efficient implementation of a one-step relativistic second-order multireference perturbation theory based on the multireference driven similarity renormalization group (MR-DSRG) using the exact two-component (X2C) Hamiltonian,…
Large strongly correlated systems provide a challenge to modern electronic structure methods, because standard density functionals usually fail and traditional quantum chemical approaches are too demanding. The density-matrix…
The Density Matrix Renormalization Group (DMRG) has become a powerful numerical method that can be applied to low-dimensional strongly correlated fermionic and bosonic systems. It allows for a very precise calculation of static, dynamic and…