Related papers: Coupled electron pair-type approximations for tens…
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…
We propose a streamlined combination scheme of the transcorrelation (TC) and coupled cluster (CC) theory, which not only increases the convergence rate with respect to the basis set, but also extends the applicability of the lowest order CC…
We generalize the Aufbau suppressed coupled cluster formalism into the realm of doubly excited states by deriving, implementing, and testing a wave function initialization strategy that allows the zeroth order wave function to match the…
Coupled-cluster theory with single and double excitations (CCSD) is a promising ab initio method for the electronic structure of three-dimensional metals, for which second-order perturbation theory (MP2) diverges in the thermodynamic limit.…
In the molecular quantum chemistry community, coupled-cluster (CC) methods are well-recognized for their systematic convergence and reliability. The extension of the theory to extended systems has been comparably recent, so that…
We present an embedding approach to treat local electron correlation effects in periodic environments. In a single, consistent framework, our plane-wave based scheme embeds a local high-level correlation calculation (here Coupled Cluster…
In the era of noisy, intermediate-scale quantum (NISQ) devices, the efficient preparation of many-body resource states is a task of paramount importance. In this paper we focus on the deterministic preparation of matrix-product states (MPS)…
The unitary coupled cluster (UCC) approximation is one of the more promising wave-function ans\"atze for electronic structure calculations on quantum computers via the variational quantum eigensolver algorithm. However, for large systems…
We determine the computational power of preparing Projected Entangled Pair States (PEPS), as well as the complexity of classically simulating them, and generally the complexity of contracting tensor networks. While creating PEPS allows to…
We present a new class of efficient and robust discontinuous spectral-element methods of arbitrary order for nonlinear hyperbolic systems of conservation laws on curved triangular and tetrahedral unstructured grids. Such discretizations…
A new state specific correlation correction to configuration interaction singles (CIS) excitation energies is preseted using coupled cluster perturbation theory (CCPT). General expressions for CIS-CCPT are derived and expanded explicitly to…
Infinite projected entangled-pair states (iPEPS) provide a powerful variational framework for two-dimensional quantum matter and have been widely used to capture bosonic topological order, including chiral spin liquids. Here we extend this…
We describe further details of the Stochastic Coupled Cluster method and a diagnostic of such calculations, the shoulder height, akin to the plateau found in Full Configuration Interaction Quantum Monte Carlo. We describe an initiator…
The class of the Generalized Coherent Potential Approximations (GCPA) to the Density Functional Theory (DFT) is introduced within the Multiple Scattering Theory formalism for dealing with, ordered or disordered, metallic alloys. All GCPA…
Tensor network states are used extensively as a mathematically convenient description of physically relevant states of many-body quantum systems. Those built on regular lattices, i.e. matrix product states (MPS) in dimension 1 and projected…
We present an extension of the pair coupled cluster doubles (p-CCD) method to quasiparticles and apply it to the attractive pairing Hamiltonian. Near the transition point where number symmetry gets spontaneously broken, the proposed…
We investigate the convergence of quasi-particle energies for periodic systems to the thermodynamic limit using increasingly large simulation cells corresponding to increasingly dense integration meshes in reciprocal space. The…
We show that the electron-phonon coupling (EPC) in many materials can be significantly underestimated by the standard density functional theory (DFT) in the local density approximation (LDA) due to large non-local correlation effects. We…
We extend the CIPSI-driven CC($P$;$Q$) methodology [K. Gururangan et al., J. Chem. Phys. 155 (2021) 174114], in which the leading higher-than-doubly excited determinants are identified using the selected configuration interaction (CI)…
Tetracene is an important conjugated molecule for device applications. We have used the diagrammatic valence bond method to obtain the desired states, in a Hilbert space of about 450 million singlets and 902 million triplets. We have also…