Related papers: First-Principles Modeling of Quantum Nuclear Effec…
Including quantum mechanical effects on the dynamics of nuclei in the condensed phase is challenging, because the complexity of exact methods grows exponentially with the number of quantum degrees of freedom. Efforts to circumvent these…
This review presents a concise, yet comprehensive discussion on the evolution of theoretical methods employed to determine the ground and excited states of molecules in weak and strong magnetic fields. The weak-field cases have been studied…
We use density functional theory to study the structural, magnetic and electronic structure of the organo-metallic quantum magnet $\mathrm{NiCl_2-4SC(NH_2)_2}$ (DTN). Recent work has demonstrated the quasi-1D nature of the molecular crystal…
Using dynamical density functional theory (DDFT), we theoretically study Brownian self-diffusion and structural relaxation of hard disks and compare to experimental results on quasi two-dimensional colloidal hard spheres. To this end, we…
We present the simplest nuclear energy density functional (NEDF) to date, determined by only 4 significant phenomenological parameters, yet capable of fitting measured nuclear masses with better accuracy than the Bethe-Weizs\"acker mass…
We present a novel nuclear energy density functional method to calculate spectroscopic properties of atomic nuclei. Intrinsic nuclear quadrupole deformations and rotational frequencies are considered simultaneously as the degrees of freedom…
In this work we perform a comparison between Classical Molecular Static (CMS) and quantum Density Functional Theory (DFT) calculations in order to obtain the diffusion coefficients for diluted \emph{Fe-Cr} alloys. We show that, in…
Quantum computers open up new avenues for modelling the physical properties of materials and molecules. Density Functional Theory (DFT) is the gold standard classical algorithm for predicting these properties, but relies on approximations…
A microscopic description of nuclear fission represents one of the most challenging problems in nuclear theory. While phenomenological coordinates, such as multipole moments, have often been employed to describe fission, it is not obvious…
This article presents a theoretical framework for enhancing nuclear fusion rates in solid-state environments under near-ambient conditions. Drawing on quantum tunneling, electron screening, and resonance energy transfer, the study proposes…
Fission in 3He and 4He induced reactions at excitation energies between the fission barrier and 140 MeV has been investigated. Twentythree fission excitation functions of various compound nuclei in different mass regions are shown to scale…
Quantum computers (QC) could harbor the potential to significantly advance materials simulations, particularly at the atomistic scale involving strongly correlated fermionic systems where an accurate description of quantum many-body effects…
We explore the derivation of interatomic exchange interactions in ferromagnets within density-functional theory (DFT) and the mapping of DFT results onto a spin Hamiltonian. We delve into the problem of systems comprising atoms with strong…
The theoretical description of sparse matter attracts much interest, in particular for those ground-state properties that can be described by density functional theory (DFT). One proposed approach, the van der Waals density functional…
Quantum shell effects drive many aspects of many-body quantal systems and their interactions. Among these are the quasifission reactions that impede the formation of a compound nucleus in superheavy element (SHE) searches. Fragment…
We present the basic concepts and recent developments in the time-dependent density functional theory (TDDFT) for describing nuclear dynamics at low energy. The symmetry breaking is inherent in nuclear energy density functionals (EDFs),…
The density functional theory (DFT) interaction energy of a dimer is rigorously derived from the monomer densities. To this end, the supermolecular energy bifunctional is formulated in terms of mutually orthogonal sets of orbitals of the…
The thermodynamics of solid (hcp) He-4 is studied theoretically by means of unbiased Monte Carlo simulations at finite temperature, in a wide range of density. This study complements and extends previous theoretical work, mainly by…
We present a theoretical framework to quantify statistical uncertainties in covariant density functional theory (CDFT) for both nuclear matter and finite nuclei, based on a relativistic point-coupling energy density functional (EDF). By…
We propose a novel idea to construct an effective interaction under energy-density-functional (EDF) theories which is adaptive to the enlargement of the model space. Guided by effective field theory principles, iterations of interactions as…