相关论文: Some challenges for Nuclear Density Functional The…

The multi-band Gutzwiller method, combined with calculations based on density functional theory, is employed to study total energy curves of the ferromagnetic ground state of Ni. A new method is presented which allows flow of charge between…

Quantum-chemical processes in liquid environments impact broad areas of science, from molecular biology to geology to electrochemistry. While density-functional theory (DFT) has enabled efficient quantum-mechanical calculations which…

Accurate charge densities are essential for reliable electronic structure calculations because they significantly impact predictions of various chemical properties and in particular, according to the Hellmann-Feynman theorem, atomic forces.…

I review the recent progress in our understanding of nuclear forces in terms of an effective field theory (EFT) for low-energy QCD and put this progress into historical perspective. This is followed by an assessment of the current status of…

To understand sparse systems we must account for both strong local atom bonds and weak nonlocal van der Waals forces between atoms separated by empty space. A fully nonlocal functional form [H. Rydberg, B.I. Lundqvist, D.C. Langreth, and M.…

The results of systematic calculations of isospin-symmetry-breaking corrections to superallowed beta-decays based on the self-consistent isospin- and angular-momentum-projected nuclear density functional theory (DFT) are reviewed with an…

We present a systematic Density Functional Theory (DFT) study of geometries and energies of the nucleic acid DNA bases (guanine, adenine, cytosine and thymine) and 30 different DNA base-pairs. We use a recently developed linear-scaling DFT…

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 summarize the recent progress on the determination of the charge symmetry breaking term of nuclear energy density functionals. We point out that the strength of the term determined theoretically is remarkably smaller than that determined…

Incorporating nuclear shell effects within the framework of orbital-free density functional theory (DFT) has remained a longstanding challenge in nuclear physics. While the Hohenberg-Kohn theorem formally guarantees the existence of an…

In this talk, I review the status of theoretical understanding of nuclear structure functions and parton distributions and discuss the constraints on nuclear parton distributions from existing data and the global QCD analysis.

We describe a general implementation of the Fynewever-Yethiraj density functional theory (DFT) for the investigation of nematic and cholesteric self-assembly in arbitrary solutions of semi-flexible polymers. The basic assumptions of the…

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…

Energy density functional (EDF) theory provides a unified framework for the description of nuclei and of infinite nuclear matter. In principle, it facilitates direct connections between nuclear data and the nuclear equation of state (EoS).…

Density functional theory (DFT) exploits an independent-particle-system construction to replicate the densities and current of an interacting system. This construction is used here to access the exact effective potential and bias of…

Ensemble density functional theory (EDFT) is a promising alternative to time-dependent density functional theory for computing electronic excitation energies. Using coordinate scaling, we prove several fundamental exact conditions in EDFT…

A cornerstone of current-density functional theory (CDFT) in its paramagnetic formulation is proven. After a brief outline of the mathematical structure of CDFT, the lower semi-continuity and expectation valuedness of the CDFT…

Multi-center transition metal complexes (MCTMs) with magnetically interacting ions have been proposed as components for information processing devices and storage units. For any practical application of MCTMs as magnetic units, it is…

New superheavy nuclei are often identified through their characteristic $\alpha$-decay energies, which requires accurate calculations of $Q_{\alpha}$ values. While many $Q_{\alpha}$ predictions are available, little is known about their…

Energy functionals serve as the basis for different models and methods in quantum and classical many-particle physics. Arguably, one of the most successful and widely used approaches in material science at both ambient and extreme…