Related papers: Renormalized Internally-Contracted Multireference …
The Trotterized Unitary Coupled Cluster Single and Double (UCCSD) ansatz has recently attracted interest due to its use in Variation Quantum Eigensolver (VQE) molecular simulations on quantum computers. However, when the size of molecules…
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…
We present an improved variant of the in-medium similarity renormalization group (IM-SRG) based on the Magnus expansion. In the new formulation, one solves flow equations for the anti-hermitian operator that, upon exponentiation, yields the…
We apply the renormalization group optimized perturbation theory (RGOPT)to evaluate the QCD (matter) pressure at the two-loop level considering three flavors of massless quarks in a dense and cold medium. Already at leading order…
A novel multiscale numerical method is developed to accelerate direct simulation Monte Carlo (DSMC) simulations for polyatomic gases with internal energy. This approach applies the general synthetic iterative scheme to stochastic…
The goal of the present paper is twofold. First, a novel expansion many-body method applicable to superfluid open-shell nuclei, the so-called Bogoliubov in-medium similarity renormalization group (BIMSRG) theory, is formulated. This…
We investigate the numerical stability of time-dependent coupled-cluster theory for many-electron dynamics in intense laser pulses, comparing two coupled-cluster formulations with full configuration interaction theory. Our numerical…
The accuracy at which total energies of open-shell atoms and organic radicals may be calculated is assessed for selected coupled cluster perturbative triples expansions, all of which augment the coupled cluster singles and doubles (CCSD)…
We study the distorted wave renormalisation group (DWRG), a tool for constructing power-counting schemes in systems where some diagrams must be summed to all orders. We solve the DWRG eqaution for a variety of long-range potentials…
The density matrix renormalization group (DMRG) is a powerful method to treat static correlation. Here we present an inexpensive way to add additional dynamic correlation energy to a DMRG self-consistent field (DMRG) wave function using…
We have developed an {\it ab initio} deformed in-medium similarity renormalization group (IMSRG) for open-shell nuclei. This is a single-reference IMSRG in deformed Hartree-Fock (HF) basis. Deformed wave functions are more efficient in…
We propose a second renormalization group (SRG) in the triad representation of tensor networks. The SRG method improves two parts of the triad tensor renormalization group, which are the decomposition of intermediate tensors and the…
In this paper, a way of generalizing the tensor renormalization group(TRG) is proposed. Mathematically, the connection between patterns of tensor renormalization group and the concept of truncation sequence in polytope geometry is…
We have studied electron correlations in the doped two-dimensional (2D) Hubbard model by using the coupled-cluster method (CCM) to investigate whether or not the method can be applied to correct the independent particle approximations…
A momentum-space approach of the density-matrix renormalization-group (DMRG) method is developed. Ground state energies of the Hubbard model are evaluated using this method and compared with exact diagonalization as well as quantum…
The recently developed tensor renormalization-group (TRG) method provides a highly precise technique for deriving thermodynamic and critical properties of lattice Hamiltonians. The TRG is a local coarse-graining transformation, with the…
We present a cost-effective treatment of the triple excitation amplitudes in the time-dependent optimized coupled-cluster (TD-OCC) framework called TD-OCCDT(4) for studying intense laser-driven multielectron dynamics. It considers triple…
We discuss diagrammatic modifications to the coupled cluster doubles (CCD) equations, wherein different groups of terms out of rings, ladders, crossed-rings and mosaics can be removed to form approximations to the coupled cluster method, of…
The method of sub-iteration, which was previously applied to the higher-order coupled cluster amplitude equations, is extended to the case of the coupled cluster $\Lambda$ equations. The sub-iteration procedure for the $\Lambda$ equations…
The presence of many degenerate $d/f$ orbitals makes polynuclear transition metal compounds such as iron-sulfur clusters in nitrogenase challenging for state-of-the-art quantum chemistry methods. To address this challenge, we present the…