Related papers: Complex-energy approach to sum rules within nuclea…
We report the first use of the effective QMC energy density functional (EDF), derived from a quark model of hadron structure, to study a broad range of ground state properties of even-even nuclei across the periodic table in the…
Molecular dynamics (MD) simulation, which is considered an important tool for studying physical and chemical processes at the atomic scale, requires accurate calculations of energies and forces. Although reliable energies and forces can be…
Using the Theory of Finite Fermi Systems, we obtained a non-magic nuclei generalization of the old theoretical results by J. Speth for magic nuclei dealing with the transitions between excited states and moment values of excited state. Such…
In this chapter we focus first on the theoretical methods and relevant computational approaches to calculate the electronic structure of atoms, molecules, and clusters containing heavy elements for which relativistic effects become…
We consider a general problem of inelastic collision of particles interacting with power-law potentials. Using quantum defect theory we derive an analytical formula for the energy-dependent complex scattering length, valid for arbitrary…
This chapter presents the development of a density functional theory (DFT)-based method for accurate, reliable treatment of various resonances in atoms. Many of these are known to be notorious for their strong correlation, proximity to more…
The particle-hole interaction problem is longstanding within time-dependent density functional theory (TDDFT) and leads to extreme errors in the prediction of K-edge X-ray absorption spectra (XAS). We derive a linear-response formalism that…
Accurate modeling of the response of molecular systems to an external electromagnetic field is challenging on classical computers, especially in the regime of strong electronic correlation. In this paper, we develop a quantum linear…
We start from the QED Lagrangian to describe a charged many-particle system coupled to the radiation field. A covariant density matrix approach to kinetic theory of QED plasmas, subjected to a strong external electro-magnetic field has…
Response functions are at the heart of any comparison of theory with experiment in studies of the nuclear dynamics with electroweak probes. Calculations performed in the laboratory frame often suffer from center of mass contaminations that…
Static electric response properties of atoms and molecules are reported within the real-space Cartesian grid implementation of pseudopotential Kohn-Sham (KS) density functional theory (DFT). A detailed systematic investigation is made for a…
We show that the time dependent single electron, nuclear density matrix of an interacting electronic system coupled to nuclear degrees of freedom can be exactly reproduced by that of an electronic system with arbitrarily specified…
We present an experimental study of the high-energy excitation spectra of unitary Fermi gases. Using focussed beam Bragg spectroscopy, we locally probe atoms in the central region of a harmonically trapped cloud where the density is nearly…
We present a coupled cluster and linear response theory to compute properties of many-electron systems at non-zero temperatures. For this purpose, we make use of the thermofield dynamics, which allows for a compact wavefunction…
Fundamental Measure Theory (FMT) is a successful and versatile approach for describing the properties of the hard-sphere fluid and hard-sphere mixtures within the framework of classical density functional theory (DFT). Lutsko [Phys. Rev. E…
We try to improve the Thomas-Fermi model for the total energy and electron density of atoms and molecules by directly modifying the Euler equation for the electron density, which we argue is less affected by nonlocal corrections. Here we…
In the present work, the isovector dipole responses, both in the resonance region and in the low-energy sector, are investigated using the microscopic nuclear Energy Density Functionals (EDFs). The self-consistent QRPA model based on Skyrme…
We compute nuclear response functions by solving the time-dependent A-body Schr\"odinger equation, recording the time-dependent transition moment and extracting spectral information via Fourier transforms. The solution of the time-dependent…
The nuclear time-dependent density functional theory (TDDFT) is a tool of choice for describing various dynamical phenomena in atomic nuclei. In a recent study, we reported an extension of the framework - the multiconfigurational TDDFT…
Quantum-mechanically-driven charge polarization and charge transfer are ubiquitous in biomolecular systems, controlling reaction rates, allosteric interactions, ligand-protein binding, membrane transport, and dynamically-driven structural…