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Towards the solution of the many-electron problem in real materials: equation of state of the hydrogen chain with state-of-the-art many-body methods
We present numerical results for the equation of state of an infinite chain of hydrogen atoms. A variety of modern many-body methods are employed, with exhaustive cross-checks and validation.
Density matrix renormalization group for ab initio calculations and associated dynamic correlation methods: A review of theory and applications
The recent advent of the density matrix renormalization group (DMRG) theory has delivered a new capability to compute multireference (MR) wave function with large configuration space, which far
Complete active space second-order perturbation theory with cumulant approximation for extended active-space wavefunction from density matrix renormalization group.
An approach to use more suited orbital basis in DMRG-CASPT2 calculations, e.g., localized molecular orbitals, in order to extend the domain of applicability is developed.
Communication: Towards ab initio self-energy embedding theory in quantum chemistry.
An extension of SEET to quantum chemical ab initio Hamiltonians for applications to molecular systems is reported and it is shown that SEET yields results of comparable quality to n-electron valence state second-order perturbation theory with the same active space.
Generalized Self-Energy Embedding Theory.
Ab initio quantum chemistry calculations for systems with large active spaces are notoriously difficult and cannot be successfully tackled by standard methods. We generalize a Green's function QM/QM
Testing self-energy embedding theory in combination with GW
It is demonstrated that SEET(CI/GW) is a systematically improvable and well controlled method capable of giving accurate results and well behaved causal self-energies and Green's functions.
Efficient Temperature-Dependent Green's Function Methods for Realistic Systems: Using Cubic Spline Interpolation to Approximate Matsubara Green's Functions.
It is demonstrated that with appropriate modifications the temperature dependence can be preserved while the Green's function grid size can be reduced by about 2 orders of magnitude by replacing the standard Matsubara frequency grid with a sparser grid and a set of interpolation coefficients.
Toward Reliable Prediction of Hyperfine Coupling Constants Using Ab Initio Density Matrix Renormalization Group Method: Diatomic (2)Σ and Vinyl Radicals as Test Cases.
This work serves as the first study on the performance of the ab initio DMRG method for HFCC prediction, which is directly related to the FC term and is numerically sensitive to the level of correlation treatment and basis sets.