Related papers: Towards efficient and accurate \emph{ab initio} so…
Identifying the atomic structure and properties of solid hydrogen under high pressures is a long-standing problem of high-pressure physics with far-reaching significance in planetary and materials science. Determining the…
The small magnitude and long-range character of non-covalent interactions pose a significant challenge for computational quantum chemical and electronic-structure methods alike. State-of-the-art coupled cluster (CC) theory and…
The homogeneous electron gas is a system which has many applications in chemistry and physics. However, its infinite nature makes studies at the many-body level complicated due to long computational run times. Because it is size extensive,…
Coupled cluster methods based exclusively on double excitations are comparatively "cheap" and interesting model chemistries, as they are typically able to capture the bulk of the dynamical electron correlation effects. The trade-off in such…
Projected Hartree-Fock theory provides an accurate description of many kinds of strong correlations but does not properly describe weakly-correlated systems. On the other hand, single-reference methods such as configuration interaction or…
We develop an iterative diagonalization scheme in solving a one-body self-consistent-field equation in the transcorrelated (TC) method using a plane-wave basis set. Non-Hermiticity in the TC method is well handled with a block-Davidson…
The practical application of quantum technologies to chemical problems faces significant challenges, particularly in the treatment of realistic basis sets and the accurate inclusion of electron correlation effects. A direct approach to…
The iterative qubit coupled cluster (iQCC) method is a systematic variational approach to solve the electronic structure problem on universal quantum computers. It is able to use arbitrarily shallow quantum circuits at expense of iterative…
We present a near-linear scaling formulation of the explicitly-correlated coupled-cluster singles and doubles with perturbative triples method (CCSD(T)$_{\overline{\text{F12}}}$) for high-spin states of open-shell species. The approach is…
Numerous numerical studies have shown that geminal-based methods are a promising direction to model strongly correlated systems with low computational costs. Several strategies have been introduced to capture the missing dynamical…
We propose a multilevel Monte-Carlo scheme, applicable to local actions, which is expected to reduce statistical errors on correlation functions. We give general arguments to show how the efficiency and parameters of the algorithm are…
A self-energy-functional approach is applied to construct cluster approximations for correlated lattice models. It turns out that the cluster-perturbation theory (Senechal et al, PRL 84, 522 (2000)) and the cellular dynamical mean-field…
We present a comprehensive theoretical study of the physical phenomena that determine the relative energies of the three of the lowest electronic states of each of the square-planar copper complexes $\cucl$, $\cunh$ and $\cuwater$, and…
The simultaneous treatment of static and dynamical correlations in strongly-correlated electron systems is a critical challenge. In particular, finding a universal scheme for identifying a single-particle orbital basis that minimizes the…
It is shown that the errors of present-day exchange-correlation (xc) functionals are rather short ranged. For extended systems the correction can therefore be evaluated by analyzing properly chosen clusters and employing highest-quality…
Strong correlation can be essentially captured with multireference wavefunction methods such as complete active space self-consistent field (CASSCF) or density matrix renormalization group (DMRG). Still, an accurate description of the…
We explore an alternative to twist averaging in order to obtain more cost-effective and accurate extrapolations to the thermodynamic limit (TDL) for coupled cluster doubles (CCD) calculations. We seek a single twist angle to perform…
Atomic nuclei can exhibit shape coexistence and multi-reference physics that enters in their ground states, and to accurately capture the ensuing correlations and entanglement is challenging. We address this problem by applying…
Multicomponent systems are defined as chemical systems that require a quantum mechanical description of two or more different types of particles. Non-Born-Oppenheimer electron-nuclear interactions in molecules, electron-hole interactions in…
We present a Jastrow-factor-inspired variant of coupled cluster theory that accurately describes both weak and strong electron correlation. Compatibility with quantum Monte Carlo allows for variational energy evaluations and an…