Related papers: Range Separated Brueckner Coupled Cluster Doubles …
We extend the single-site coherent potential approximation (CPA) to include the effects of non-local disorder correlations (alloy short-range order) on the electronic structure of random alloy systems. This is achieved by mapping the…
We present a study of the two dimensional circular quantum dot model Hamiltonian using a range of quantum chemical ab initio methods. Ground and excited state energies are computed on different levels of perturbation theories including the…
Ensemble inequivalence has been previously displayed only for long-range interacting systems with non-extensive energy. In order to perform the thermodynamic limit, such systems require an unphysical, so-called, Kac rescaling of the…
While limited coupled cluster theory is \textit{formally} nonvariational, it is not broadly appreciated whether this is a major issue \textit{in practice}. We carried out a detailed comparison with \textit{de facto} full CI energies for a…
This paper presents Constrained Centroid Clustering (CCC), a method that extends classical centroid-based clustering by enforcing a constraint on the maximum distance between the cluster center and the farthest point in the cluster. Using a…
We use the variational cluster approximation to study the superconducting ground state in the two-dimensional attractive Hubbard model, putting particular emphasis on the significance of quantum fluctuations of the system. We first show…
Constant potential method molecular dynamics simulation (CPM MD) enables the accurate modelling of atomistic electrode charges when studying the electrode-electrolyte interface at the nanoscale. Here we extend the theoretical framework of…
We introduce a new augmented adaptation of the recently developed full coupled-cluster reduction (FCCR) with a second-order perturbative correction, abbreviated as FCCR(2). FCCR is a selected coupled-cluster expansion aimed at optimally…
We develop strong-coupling series expansion methods to study two-particle spectra of quantum lattice models. At the heart of the method lies the calculation of an effective Hamiltonian in the two-particle subspace. We explicitly consider an…
A theoretical description for the radial density profile of a finite number of identical charged particles confined in a harmonic trap is developed for application over a wide range of Coulomb coupling (or, equivalently, temperatures) and…
We present our successful implementation of the quantum electrodynamics coupled-cluster method with single and double excitations (QED-CCSD) for electronic and bosonic amplitudes, covering both individual and mixed excitation processes…
We present the spectral analysis of a one-dimensional Hubbard model with a parabolic potential, using a real-space cluster perturbation theory (rCPT) designed to study spatially inhomogeneous electron systems with strong correlation. It is…
We develop and numerically analyze an algebraic-geometric framework for spin-adapted coupled-cluster (CC) theory. Since the electronic Hamiltonian is SU(2)-invariant, physically relevant quantum states lie in the spin singlet sector. We…
The validity range of the widely used traditional effective range expansion can be severely limited by the presence of a left-hand cut near the two-particle threshold. Such a left-hand cut emerges in two-particle scattering processes…
Understanding the electrical double layer (EDL), i.e, the distribution of electrolyte at an electrified interface, in concentrated electrolytes is important for various technologies, such as supercapacitors, batteries and electrocatalysis.…
We present the first application to real molecular systems of the recently proposed linear-response theory for the density-based basis-set correction method [J. Chem. Phys. 158, 234107 (2023)]. We apply this approach to accelerate the…
We introduce affordable computational strategies for calculating orbital and pair-orbital energies in atomic and molecular systems. Our methods are based on the pair Coupled Cluster Doubles (pCCD) ansatz and its orbital-optimized variant.…
Excited-state electronic structure in strongly correlated systems remains challenging due to the exponential scaling of the many-body Hilbert space and the difficulty of constructing systematically controlled active spaces. Building on the…
We present an implementation of equation of motion coupled-cluster singles and doubles (EOM-CCSD) theory using periodic boundary conditions and a plane wave basis set. Our implementation of EOM-CCSD theory is applied to study $F$-centers in…
Accurate yet efficient modeling of chemical systems with pronounced static correlation in their excited states remains a significant challenge in quantum chemistry, as most electronic structure methods that can adequately capture static…