Related papers: Ab Initio Effective One-Electron Potential Operato…
We study the nucleon electromagnetic form factors (EM FFs) using a recently developed method combining Chiral Effective Field Theory ($\chi$EFT) and dispersion analysis. The spectral functions on the two-pion cut at $t > 4 M_\pi^2$ are…
EPW is an open-source software for $\textit{ab initio}$ calculations of electron-phonon interactions and related materials properties. The code combines density functional perturbation theory and maximally-localized Wannier functions to…
We employ an effective field theory (EFT) that exploits the separation of scales in the p-wave halo nucleus $^8\mathrm{B}$ to describe the process $^7\mathrm{Be}(p,\gamma)^8\mathrm{B}$ up to a center-of-mass energy of 500 keV. The…
We derive an analytic connection between the screened self-consistent effective potential from density functional theory (DFT) and atomic effective pseudopotentials (AEPs). The motivation to derive AEPs is to address structures with…
Mathematical models for excitable cells are commonly based on cable theory, which considers a homogenized domain and spatially constant ionic concentrations. Although such models provide valuable insight, the effect of altered ion…
The EMI (Extracellular-Membrane-Intracellular) model describes electrical activity in excitable tissue, where the extracellular and intracellular spaces and cellular membrane are explicitly represented. The model couples a system of partial…
This article presents a systematic theoretical enquiry concerning the conceptual foundations and the nature of phonon-mediated electron-electron interactions. Starting from the fundamental many-body Hamiltonian, we propose a simple scheme…
We treat low-energy $^3$He-$\alpha$ elastic scattering in an Effective Field Theory (EFT) that exploits the separation of scales in this reaction. We compute the amplitude up to Next-to-Next-to-Leading Order (NNLO), developing a hierarchy…
A method is developed for generating pseudopotentials for use in correlated-electron calculations. The paradigms of shape and energy consistency are combined and defined in terms of correlated-electron wave-functions. The resulting energy…
Analytic first and second derivatives of the energy are developed for the fragment molecular orbital method interfaced with molecular mechanics in the electrostatic embedding scheme at the level of Hartree-Fock and density functional…
Leading-order electromagnetic loop corrections to the one-pion-exchange potential are computed within the framework of chiral perturbation theory. These corrections generate an effective nucleon-nucleon potential, $V_{\pi \gamma}$, which…
Effective field theories (EFTs) are widely used to study many-body systems by describing two-body interactions using zero-ranged contact potentials. However, when extended to three-body processes, these contact interactions lead to…
We introduce 'single-particle-exact density functional theory' (1pEx-DFT), a novel density functional approach that represents all single-particle contributions to the energy with exact functionals. Here, we parameterize interaction energy…
Electron-phonon coupling (EPC) is fundamental for understanding the behavior of molecules and crystals, influencing phenomena such as charge transport, energy transfer, phase transitions, and polaron formation. Accurate computational…
We present a measurement-cost efficient implementation of Strongly-Contracted $N$-Electron Valence Perturbation Theory (SC-NEVPT2) for use on near-term quantum devices. At the heart of our algorithm we exploit the properties of adaptive…
Classical molecular dynamics simulations have recently become a standard tool for the study of electrochemical systems. State-of-the-art approaches represent the electrodes as perfect conductors, modelling their responses to the charge…
Electrochemical processes play a crucial role in energy storage and conversion systems, yet their computational modeling remains a significant challenge. Accurately incorporating the effects of electric potential has been a central focus in…
We report the computation of the Standard Hamiltonian of a coupled electron-phonon system by accurately computing the electron-phonon interaction (EPI) contribution to the total energy. This gives the most accurate ab initio total energy…
New energy-density functionals (EDFs) inspired by effective-field theories (EFTs) have been recently proposed. The present work focuses on three of such functionals which were developed to produce satisfactory equations of state for nuclear…
We recently developed an Effective Field Theory (EFT) for rotational bands in odd-mass nuclei. Here we use EFT expressions to perform a Bayesian analysis of data on the rotational energy levels of $^{99}$Tc, ${}^{155,157}$Gd, ${}^{159}$Dy,…