Multireference linearized Coupled Cluster theory for strongly correlated systems using Matrix Product States

Abstract

We propose a multireference linearized coupled cluster theory using matrix product states (MPS-LCC) which provides remarkably accurate ground-state energies, at a computational cost that has the same scaling as multireference configuration interaction singles and doubles (MRCISD), for a wide variety of electronic Hamiltonians. These range from first-row dimers at equilibrium and stretched geometries, to highly multireference systems such as the chromium dimer and lattice models such as periodic two-dimensional 1-band and 3-band Hubbard models. The MPS-LCC theory shows a speed up of several orders of magnitude over the usual DMRG algorithm while delivering energies in excellent agreement with converged DMRG calculations. Also, in all the benchmark calculations presented here MPS-LCC outperformed the commonly used multi-reference quantum chemistry methods in some cases giving energies in excess of an order of magnitude more accurate. As a size-extensive method that can treat large active spaces, MPS-LCC opens up the use of multireference quantum chemical techniques in strongly-correlated \emph{ab-initio} Hamiltonians, including two and three-dimensional solids.

Journal of Chemical Physics (2015)

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• Automated construction of molecular active spaces from atomic valence orbitals
• Cheap and near exact CASSCF with large active spaces
• N-electron valence state perturbation theory based on a density matrix renormalization group reference function, with applications to the chromium dimer and poly-p-phenylene vinylene oligomer
• Block2: a comprehensive open source framework to develop and apply state-of-the-art DMRG algorithms in electronic structure and beyond
• The chromium dimer: closing a chapter of quantum chemistry
• Direct comparison of many-body methods for realistic electronic Hamiltonians
• DMRG-CASPT2 study of the longitudinal static second hyperpolarizability of all-trans polyenes
• A Mean Field Platform for Excited State Quantum Chemistry
• A time-dependent formulation of multi-reference perturbation theory
• One-step treatment of spin-orbit coupling and electron correlation in large active spaces
• Numerical and Theoretical Aspects of the DMRG-TCC Method Exemplified by the Nitrogen Dimer
• Coordinate descent full configuration interaction
• Stochastic multi-reference perturbation theory with application to linearized coupled cluster method
• Electronic correlations and magnetic interactions in infinite-layer NdNiO${}_2$
• Matrix product states with large sites
• Externally-Contracted Multi-Reference Configuration Interaction Method Using a DMRG Reference Wave Function
• A Jeziorski-Monkhorst fully uncontracted Multi-Reference perturbative treatment I: principles, second-order versions and tests on ground state potential energy curves
• Multireference configuration interaction and perturbation theory without reduced density matrices
• A wave function perspective and efficient truncation of renormalised second-order perturbation theory
• Dealing with the exponential wall in electronic structure calculations
• Multiconfigurational quantum chemistry: The CASPT2 method
• Hilbert space renormalization for the many-electron problem
• Coupled electron pair-type approximations for tensor product state wavefunctions