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Three-body nuclear reactions in two-nucleon plus core systems are described in the framework of exact scattering equations including the core excitation. A nucleon-core optical potential is constructed that can be easily adjusted to the…
Ab initio methods based on the second-order and higher connected moments, or cumulants, of a reference function have seen limited use in the determination of correlation energies of chemical systems throughout the years. Moment-based…
We investigate the convergence of coupled-cluster correlation energies and related quantities with respect to the employed basis set size for the uniform electron gas to gain a better understanding of the basis set incompleteness error. To…
We present theoretical calculations of higher-order QCD and electroweak corrections for the associated production of a top-antitop quark pair and a $W$ boson ($t{\bar t}W$ production) at LHC energies. We show predictions for cross sections…
We describe how the fast quasi-centroid molecular dynamics (f-QCMD) method can be applied to condensed phase systems by approximating the quasi-centroid potential of mean force as a sum of inter- and intra-molecular corrections to the…
Advances in machine learning have led to the development of foundation models for atomistic materials chemistry, enabling quantum-accurate descriptions of interatomic forces across chemically diverse compounds at reduced computational cost.…
Molecules can form myriad crystalline polymorphs, each with distinct properties affecting their performance across diverse applications, from pharmaceuticals to functional materials and more. Predicting the thermodynamically most stable…
Similar to other electron correlation methods, many-body perturbation theory methods based on Green functions, such as the so-called $GW$ approximation, suffer from the usual slow convergence of energetic properties with respect to the size…
Asymptotic analysis has become a common approach in investigations of reaction-diffusion equations and pattern formation, especially when considering generalizations to the original model, such as spatial heterogeneity, where finding an…
Precision tests of QCD perturbation theory are not readily available from experimental data. The main reasons are systematic uncertainties due to the confinement of quarks and gluons, as well as kinematical constraints which limit the…
Machine learning thermodynamic perturbation theory (MLPT) is a promising approach to compute finite temperature properties when the goal is to compare several different levels of ab initio theory and/or to apply highly expensive…
We present an extension of the pair coupled cluster doubles (p-CCD) method to quasiparticles and apply it to the attractive pairing Hamiltonian. Near the transition point where number symmetry gets spontaneously broken, the proposed…
Motivated by recent experimental realizations of quintuple atomic layer films of Bi2Te3,the thermoelectric figure of merit, ZT, of the quintuple layer is calculated and found to increase by a factor of 10 (ZT = 7.2) compared to that of the…
Quantum computing is emerging as a new computational paradigm with the potential to transform several research fields, including quantum chemistry. However, current hardware limitations (including limited coherence times, gate infidelities,…
In this paper, we apply the recently developed ab initio renormalized excitonic method (REM) to the excitation energy calculations of various molecular aggregates, through the extension of REM to the time-dependent density functional theory…
H$_3$S is believed to the most possible high-temperature superconducting ($T_{\text{c}}$) phase of hydrogen sulfide at $\sim$200 GPa. It's isotope substitution of hydrogen (H) by deuterium (D), however, shows an anomalous $T_{\text{c}}$…
M1 properties, comprising magnetic moments and radiative capture of thermal neutron observables, are studied in two- and three-nucleon systems. We utilize meson exchange current derived up to N$^3$LO using heavy baryon chiral perturbation…
A number of iterative and perturbative approximations to the full equation-of-motion coupled cluster method with single, double, and triple excitations (EOM-CCSDT) are evaluated in the context of calculating the K-edge core-excitation and…
Pseudopotentials, tight-binding models, and $k\cdot p$ theory have stood for many years as the standard techniques for computing electronic states in crystalline solids. Here we present the first new method in decades, which we call…
We study the accuracy of analytical wave function based many-body methods derived by energy minimization of a Jastrow-Feenberg ansatz for electrons (`Fermi hypernetted chain / Euler Lagrange' approach). Approximations to avoid the…