Related papers: M\=oLe-{\Lambda}: Learning the Coupled-Cluster Res…
In recent years, significant progress has been made in the development of machine learning potentials (MLPs) for atomistic simulations with applications in many fields from chemistry to materials science. While most current MLPs are based…
$\Lambda^+_c$- and $\Lambda_b$-hypernuclei are studied in the quark-meson coupling (QMC) model. Comparisons are made with the results for $\Lambda$-hypernuclei studied in the same model previously. Although the scalar and vector potentials…
Orthogonal frequency division multiplexing (OFDM) is a widely adopted wireless communication technique but is sensitive to the carrier frequency offset (CFO). For high-mobility environments, severe Doppler shifts cause the CFO to extend…
We introduce a new equation-of-motion coupled-cluster method based on a pair coupled-cluster doubles (pCCD) reference, termed frozen-pair EOM-CCSD (EOM-fpCCSD). This approach combines the computational efficiency of the pCCD ansatz with a…
Multi-objective discrete optimization problems, such as molecular design, pose significant challenges due to their vast and unstructured combinatorial spaces. Traditional evolutionary algorithms often get trapped in local optima, while…
We present a scalable machine learning (ML) model to predict local electronic properties such as on-site electron number and double occupation for disordered correlated electron systems. Our approach is based on the locality principle, or…
We study the ground-state properties of a dilute gas of strongly-interacting fermions in the framework of the coupled-cluster expansion (CCE). We demonstrate that properties such as universality, opening of a gap in the excitation spectrum…
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.…
Particulate composites underpin many solid-state chemical and electrochemical systems, where microstructural features such as multiphase boundaries and inter-particle connections strongly influence system performance. Advances in X-ray…
In order to explore the effects of high levels of electron correlation on the real-time coupled cluster formalism and algorithmic behavior, we introduce a time-dependent implementation of the CC3 singles, doubles and approximate triples…
A method is suggested to build simple multiconfigurational wave functions specified uniquely by an energy cutoff $\Lambda$. These are constructed from a model space containing determinants with energy relative to that of the most stable…
A reduced-complexity variant of equation-of-motion coupled-cluster singles and doubles (EOM-CCSD) method is formulated in terms of state-averaged excited state pair natural orbitals (PNO) designed to describe manifolds of excited states.…
We propose an orbital optimized method for unitary coupled cluster theory (OO-UCC) within the variational quantum eigensolver (VQE) framework for quantum computers. OO-UCC variationally determines the coupled cluster amplitudes and also…
We present a machine-learning workflow for the calculation of the infrared spectrum of molecules, and more generally of other temperature-dependent electronic observables. The main idea is to use the Jacobi-Legendre cluster expansion to…
We employ the closed-shell perturbed relativistic coupled-cluster (RCC) theory developed by us earlier [Phys. Rev. A {\bf 77}, 062516 (2008)] to evaluate the ground state static electric dipole polarizabilities (\alpha s) of several atomic…
A variety of wireless channel estimation methods, e.g., MUSIC and ESPRIT, rely on prior knowledge of the model order. Therefore, it is important to correctly estimate the number of multipath components (MPCs) which compose such channels.…
The structure of the isodoublet hypernuclei, $^{10}_{\Lambda}$B and $^{10}_{\Lambda}$Be within the framework of an $\alpha +\alpha +\Lambda +N$ four-body cluster model is studied. Interactions between the constituent subunits are determined…
The present study explores combining machine learning (ML) algorithms with standard optical diagnostics (such as time-integrated emission spectroscopy and imaging) to accurately predict operating conditions and assess the emission…
Accurate calculations of electric dipole polarizabilities ($\alpha_d$), quadrupole moments ($\Theta$), and quadrupole polarizabilities ($\alpha_q$) for the clock states of the singly charged calcium (Ca$^+$) and ytterbium (Yb$^+$) ions are…
Rational design of compounds with specific properties requires conceptual understanding and fast evaluation of molecular properties throughout chemical compound space (CCS) -- the huge set of all potentially stable molecules. Recent…