Related papers: First-Principles Modeling of Quantum Nuclear Effec…

The development of a modern and more realistic nuclear energy density functional (EDF) for accurate predictions of properties of nuclei is the subject of enhanced activity, since it is very important for the study of properties of nuclear…

The study aims to explore the mechanism of heavy-ion fusion using various effective nucleon-nucleon (NN) interactions and nuclear density distributions. The nuclear potentials are obtained by folding the relativistic effective NN…

Equation of state with quantum statistics corrections is derived for a multi-component gas of particles interacting through the repulsive and attractive van der Waals (vdW) forces up to first few orders over a small parameter $\delta…

The method and results of the first theory description of 4He Compton scattering at nuclear energies is presented, with a focus on figures. An upcoming publication [1] contains details and a comprehensive list of references.

Perdew et al. [Phys. Rev. Lett 49, 1691 (1982)] discovered and proved two different properties of exact Kohn-Sham density functional theory (DFT): (i) The exact total energy versus particle number is a series of linear segments between…

Equilibrium polyethylene crystal structure, cohesive energy, and elastic constants are calculated by density-functional theory applied with a recently proposed density functional (vdW-DF) for general geometries [Phys. Rev. Lett. 92, 246401…

Recent progress in the applications of covariant density functional theory (CDFT) to the description of the spectroscopy of the heaviest nuclei is reviewed. The analysis of quasiparticle spectra in actinides and the heaviest A ~ 250 nuclei…

A new density functional theory (DFT) exchange-correlation functional for the exploration of reaction mechanisms is proposed. This new functional, denoted BMK (Boese-Martin for Kinetics), has an accuracy in the 2 kcal/mol range for…

We present a reformulation of QM/MM as a fully quantum mechanical theory of interacting subsystems, all treated at the level of density functional theory (DFT). For the MM subsystem, which lacks orbitals, we assign an ad hoc electron…

An ab-initio calculation of the 4He(e,e') inelastic longitudinal response function R_L is presented. Realistic two- and three-body forces are used. The four-body continuum dynamics is treated rigorously with the help of the Lorentz integral…

Noncommutative features are introduced into a relativistic quantum field theory model of nuclear matter, the quantum hadrodynamics-I nuclear model (QHD-I). It is shown that the nuclear matter equation of state (NMEoS) depends on the…

Fission resulting from collision of atomic nuclei is systematically investigated based on time-dependent density functional calculations. Time-dependent density functional theory (TDDFT) is a framework, which enables us to treat quantum…

In this paper, we systematically investigate the general spin-one dark matter-nucleus interactions within the framework of effective field theories (EFT). We consider both the nonrelativistic (NR) and the relativistic EFT descriptions of…

Density-potential functional theory (DPFT) is an alternative formulation of orbital-free density functional theory that may be suitable for modeling the electronic structure of large systems. To date, DPFT has been applied mainly to quantum…

A new algorithm for efficient and fully time-reversible integration of first-principles molecular dynamics based on orbital-free density functional theory (OFDFT) is presented. The algorithm adapts to this nontrivial case the recently…

Recently, the monopole transition form factor of the electron-scattering excitation of the 0^+_2 state (E_x=20.21 MeV) of the 4He nucleus was observed over a broad momentum transfer range (0.5 < q^2 < 5.0 fm^-2) with dramatically improved…

We present results of a theoretical study of a prototypical weak ferromagnet ZrZn$_2$. We use the density-functional theory (DFT)+dynamical mean-field theory (DMFT) method to study the electronic and local magnetic properties. The obtained…

This paper presents the first implementation of a coupling between advanced wave function theories and molecular density functional theory (MDFT). This method enables the modeling of solvent effect into quantum mechanical (QM) calculations…

A recent paper [J. Chem. Phys. 132, 134705 (2010)] illustrated the potential of the van der Waals density functional (vdW-DF) method [Phys. Rev. Lett. 92, 246401 (2004)] for efficient first-principle accounts of structure and cohesion in…

We propose a predictive Density Functional Theory (DFT) for the calculation of solvation free energies. Our approach is based on a Helmholtz free-energy functional that is consistent with the perturbed-chain SAFT (PC-SAFT) equation of…