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In this paper we describe how the density matrix renormalization group (DMRG) can be used for quantum chemical calculations for molecules, as an alternative to traditional methods, such as configuration interaction or coupled cluster…
This article is a pedagogical introduction to the density matrix renormalization group method and its application in quantum chemistry. It presents the easy-to-understand modern formulation based on matrix product states. It is written in…
The second quantum revolution is all about exploiting the quantum nature of atoms and molecules to execute quantum information processing tasks. To support this growing endeavor and by anticipating the key role of quantum chemistry therein,…
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…
One of the primary challenges in quantum chemistry is the accurate modeling of strong electron correlation. While multireference methods effectively capture such correlation, their steep scaling with system size prohibits their application…
Accurate electronic structure calculations are essential in modern materials science, but strongly correlated systems pose a significant challenge due to their computational cost. Traditional methods, such as complete active space…
We present the first implementation of the relativistic quantum chemical two- and four-component density matrix renormalization group algorithm that includes a variational description of scalar-relativistic effects and spin-orbit coupling.…
An alternative methodology to evaluate two-electron-repulsion integrals based on numerical approximation is proposed. Computational chemistry has branched into two major fields with methodologies based on quantum mechanics and classical…
Quantum computing has shown great potential in various quantum chemical applications such as drug discovery, material design, and catalyst optimization. Although significant progress has been made in quantum simulation of simple molecules,…
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…
The generalization of Density Matrix Renormalization Group (DMRG) approach as implemented in quantum chemistry, to the case of non-orthogonal orbitals is carefully analyzed. This generalization is attractive from the physical point of view…
High-throughput approximations of quantum mechanics calculations and combinatorial experiments have been traditionally used to reduce the search space of possible molecules, drugs and materials. However, the interplay of structural and…
Several density-matrix renormalization group methods have been proposed to compute the momentum- and frequency-resolved dynamical correlation functions of low-dimensional strongly correlated systems. The most relevant approaches are…
Quantum-chemical multi-configurational methods are required for a proper description of static electron correlation, a phenomenon inherent to the electronic structure of molecules with multiple (near-)degenerate frontier orbitals. Here, we…
We have implemented the single-site density matrix renormalization group algorithm for the variational optimization of SU(2) \times U(1) (spin and particle number) invariant matrix product states for general spin and particle number…
The advent of hybrid computing platforms consisting of quantum processing units integrated with conventional high-performance computing brings new opportunities for algorithm design. By strategically offloading select portions of the…
The density matrix renormalization group (DMRG) of White 1992 remains to this day an integral component of many state-of-the-art methods for efficiently simulating strongly correlated quantum systems. In quantum chemistry, QC-DMRG became a…
Methods for electronic structure based on Gaussian and molecular orbital discretizations offer a well established, compact representation that forms much of the foundation of correlated quantum chemistry calculations on both classical and…
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…
Computational chemistry at the atomic level has largely branched into two major fields, one based on quantum mechanics and the other on molecular mechanics using classical force fields. Because of high computational costs, quantum…