Related papers: Frozen density embedding with pCCD electron densit…
Highly accurate methods such as coupled cluster (CC) techniques can be used for periodic systems within the framework of the method of increments. Its extension to low-dimensional conducting system is considered. To demonstrate the…
A subsystem approach for obtaining electron binding energies in the valence region and apply it to the case of halide ions (X$^-$, X = F-At) in water. This approach is based on electronic structure calculations combining the relativistic…
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…
The study of isolated defects in solids is a natural target for classical or quantum embedding methods that treat the defect at a high level of theory and the rest of the solid at a lower level of theory. Here, in the context of…
Partition Density Functional Theory (P-DFT) is a density embedding method that partitions a molecule into fragments by minimizing the sum of fragment energies subject to a local density constraint and a global electron-number constraint. To…
We investigate the convergence of coupled-cluster correlation energies and related quantities with respect to the employed basis set size for the uniform electron gas to gain a better understanding of the basis set incompleteness error. To…
We report an investigation of the suitability of quantum embedding for modeling the effects of the environment on the X-ray photoelectron spectra of hydrogen chloride and the chloride ions adsorbed on ice surfaces, as well as of chloride…
Coupled cluster methods are widely regarded as the gold standard of computational quantum chemistry as they are perceived to offer the best compromise between computational cost and a high-accuracy resolution of the ground state eigenvalue…
A unitary coupled-cluster (UCC) form for the wavefunction in the variational quantum eigensolver has been suggested as a systematic way to go beyond the mean-field approximation and include electron correlation in solving quantum chemistry…
Recent advances in continuum embedding models have enabled the incorporation of solvent and electrolyte effects into density functional theory (DFT) simulations of material surfaces, significantly benefiting electrochemistry, catalysis, and…
A first-principles study of the adsorption of a single water molecule on a layer of graphitic carbon nitride employing an embedding approach is presented. The embedding approach involves an algorithm to obtain localized Wannier orbitals of…
Scattering by an isolated defect embedded in a dielectric medium of two dimensional periodicity is of interest in many sub-fields of electrodynamics. Present approaches to compute this scattering rely either on the Born approximation and…
We present an efficient entanglement concentration protocol (ECP) for mobile electrons with charge detection. This protocol is quite different from other ECPs for one can obtain a maximally entangled pair from a pair of less-entangled state…
The ionization potential (IP) is an important parameter providing essential insights into the reactivity of chemical systems. IPs are also crucial for designing, optimizing, and understanding the functionality of modern technological…
In this work, we introduce an original self-consistent scheme based on the one-body reduced density matrix ($\gamma$) formalism. A significant feature of this methodology is the utilization of an optimal unitary transformation of 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.…
The Green's function coupled cluster (GFCC) method is a powerful many-body tool for computing the electronic structure of molecular and periodic systems, especially when electrons of the system are strongly correlated. However, for the GFCC…
Novel implementations based on dense tensor storage are presented for the singlet-reference perfect quadruples (PQ) [Parkhill, Lawler, and Head-Gordon, J. Chem. Phys. 130, 084101 (2009)] and perfect hextuples (PH) [Parkhill and Head-Gordon,…
The equation of motion coupled cluster singles and doubles model (EOM-CCSD) is an accurate, black-box correlated electronic structure approach to investigate electronically excited states and electron attachment or detachment processes. It…
Real-time coupled cluster (CC) methods have several advantages over their frequency-domain counterparts, namely, response and equation of motion CC theories. Broadband spectra, strong fields, and pulse manipulation allow for the simulation…