Related papers: Actinide chemistry using singlet-paired coupled cl…
We discuss the application of an extended version of the coupled cluster method to systems exhibiting a quantum phase transition. We use the lattice O(4) non-linear sigma model in (1+1)- and (3+1)-dimensions as an example. We show how…
High-energy nuclear collisions have opened a new experimental method to reveal collective behavior in nuclear ground states through the lens of many-body correlations of nucleons. Using ab initio lattice and variational calculations of…
The pair-coupled-cluster doubles (pCCD) method has emerged as a viable approach for quantum-chemical studies of strongly correlated systems. Despite its lower formal scaling (O(N$^4$)) compared to other versions of coupled cluster (CC)…
In the field of polaritonic chemistry, strong light-matter interactions are used to alter a chemical reaction inside an optical cavity. To explain and understand these processes, the development of reliable theoretical models is essential.…
Reduction-oxidation (redox) reactions of the redox couples An(VI)/An(V), An(V)/An(IV), and An(IV)/An(III), where An is an element in the family of early actinides (U, Np, and Pu), as well as Am(VI)/Am(V) and Am(V)/Am(III), are modeled by…
This contribution will survey recent progress toward an understanding of diverse pairing phenomena in dilute nuclear matter at small and moderate isospin asymmetry, with results of potential relevance to supernova envelopes and…
Lattice models parameterized using first-principles calculations constitute an effective framework to simulate the thermodynamic behavior of physical systems. The cluster expansion method is a flexible lattice-based method used extensively…
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…
We introduce a black-box auxiliary field quantum Monte Carlo (AFQMC) approach to perform highly accurate electronic structure calculations using configuration interaction singles and doubles (CISD) trial states. This method consistently…
Analytic versions of QCD are those whose coupling alpha_s(Q^2) does not have the unphysical Landau singularities on the space-like axis (-q^2=Q^2 > 0). The coupling is analytic in the entire complex plane except the time-like axis (Q^2 <…
We consider a double dot system of equivalent, capacitively coupled semiconducting quantum dots, each coupled to its own lead, in a regime where there are two electrons on the double dot. Employing the numerical renormalization group, we…
We developed recently [A. Fert\'e, et al., J. Phys. Chem. Lett. 11, 4359 (2020)] a method to compute single site double core hole (ssDCH or K$^{-2}$) spectra. We refer to that method as NOTA+CIPSI. In the present paper this method is…
Many molecular species can presumably still be observed in space if they are adequately characterized chemically. In this paper, we suggest that this could be the case of the neutral (C$_4$N$^0$) and anion (C$_4$N$^-$) cyanopropynylidene…
We introduce a novel class of coupled cluster (CC) methods that leverage the seniority concept to enhance efficiency and accuracy in electronic structure calculations. While existing approaches, such as the pair coupled cluster doubles…
Quantum Chromodynamics (QCD) is the fundamental theory of strong interactions. It describes the behavior of quarks and gluons which are the smallest known constituents of nuclear matter. The difficulties in solving the theory at low…
An artifcial two-atomic molecule, also called a double quantum dot (DQD), is an ideal system for exploring few electron physics. Spin-entanglement between just two electrons can be explored in such systems where singlet and triplet states…
We study the dynamics of quasi-two-dimensional concentrated suspensions of colloidal particles in active gels by computer simulations. Remarkably, we find that activity induces a dynamic clustering of colloids even in the absence of any…
When the number of strongly correlated electrons becomes larger, the single-reference coupled-cluster (CC) CCSD, CCSDT, etc. hierarchy displays an erratic behavior, while traditional multi-reference approaches may no longer be applicable…
A novel implementation of the coupled-cluster singles and doubles (CCSD) approach is presented that is specifically tailored for the treatment of large, symmetric systems. It fully exploits Abelian point-group symmetry and the use of the…
Concatenated dynamical decoupling (CDD) pulse sequences hold much promise as a strategy to mitigate decoherence in quantum information processing. It is important to investigate the actual performance of these dynamical decoupling…