Related papers: Further Development of iCIPT2 for Strongly Correla…
Building a sustainable burn platform in inertial confinement fusion (ICF) requires an understanding of the complex coupling of physical processes and the effects that key experimental design changes have on implosion performance. While…
In this second part of our series on the recently proposed many-body expanded full configuration interaction (MBE-FCI) method, we introduce the concept of multideterminantal expansion references. Through theoretical arguments and numerical…
We present a new set of correlation-consistent effective core potentials (ccECPs) for selected heavy $s$, $p$, $d$, and $f$-block elements significant in materials science and chemistry (Rb, Sr, Cs, Ba, In, Sb, Pb, Ru, Cd, La, Ce, and Eu).…
We present a set of new, efficient high-order symplectic methods designed for Hamiltonian systems with cubic or quartic potentials. By demonstrating that polynomial potentials require fewer order conditions, we develop schemes that…
Highly charged ions (HCIs) combine compact electronic structure with strong relativistic effects, offering both robustness against external perturbations and enhanced sensitivity to variations of the fine-structure constant. Recent advances…
We derive an effective field theory for general chaotic two-dimensional conformal field theories with a large central charge. The theory is a specific and calculable instance of a more general framework recently proposed in [1]. We discuss…
We describe a number of recently developed techniques for improving the performance of large-scale nuclear configuration interaction calculations on high performance parallel computers. We show the benefit of using a preconditioned block…
We present a systematically improvable tensor hypercontraction (THC) factorization based on interpolative separable density fitting (ISDF). We illustrate algorithmic details to achieve this within the framework of Becke's atom-centered…
Quantum-selected configuration interaction (QSCI) is a novel quantum-classical hybrid algorithm for quantum chemistry calculations. This method identifies electron configurations having large weights for the target state using quantum…
Item-based Collaborative Filtering(short for ICF) has been widely adopted in recommender systems in industry, owing to its strength in user interest modeling and ease in online personalization. By constructing a user's profile with the…
Solving the electronic Schr\"odinger equation for strongly correlated systems remains one of the grand challenges in quantum chemistry. Here we demonstrate that Transformer architectures can be adapted to capture the complex grammar of…
The region surrounding the excitonic insulator phase is a three-component plasma composed of electrons, holes, and excitons. Due to the extended nature of the excitons, their presence influences the surrounding electrons and holes. We…
In this paper, a new class of energy-preserving integrators is proposed and analysed for Poisson systems by using functionally-fitted technology. The integrators exactly preserve energy and have arbitrarily high order. It is shown that the…
A systematic method to account for electron correlation in periodic systems which can predict quantitatively correct band structures of non-conducting solids from first principles is presented. Using localized Hartree-Fock orbitals (both…
Lead-based perovskite solar cells have reached high efficiencies, but toxicity and lack of stability hinder their wide-scale adoption. These issues have been partially addressed through compositional engineering of perovskite materials, but…
An approach is proposed for evaluating dipolar and multipolar inter-site interactions in strongly correlated materials. This approach is based on the single-site dynamical mean-field theory (DMFT) in conjunction with the atomic…
The aim of this work is to develop the relevant formalism for performing coupled-cluster (CC) calculations in nuclear matter and neutron star matter, including thereby important correlations to infinite order in the interaction and testing…
The development of machine learning sheds new light on the problem of statistical thermodynamics in multicomponent alloys. However, a data-driven approach to construct the effective Hamiltonian requires sufficiently large data sets, which…
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)…
We develop the theoretical formalism to calculate second-order correlations in dissipative exciton-polariton system and we propose intensity-intensity correlation experiments to reveal the physics of exciton-light coupling in semiconductor…