Related papers: Quasicrystal bulk and surface energies from densit…
This letter reports theory of elasticity and hydrodynamics of quasicrystals with 7-, 14-, 9- and 18-fold symmetries in solid phase, in which the 6-dimensional embedding space concept is used. Based on the concept and the Landau-Anderson…
The derivation of the state of the art tensorial versions of Fundamental Measure Theory (a form of classical Density Functional Theory for hard spheres) are re-examined in the light of the recently introduced concept of global stability of…
The observation recently of 12-fold quasicrystals in polymers, nanoparticle mixture and 12-fold and 18-fold quasicrystals in colloidal solutions are important events for the study of quasicrystals. To describe the mechanical behaviour we…
Quasicrystals are nonperiodic structures having no translational symmetry but nonetheless possessing long-range order. The material properties of quasicrystals, particularly their low-temperature behavior, defy easy description. We present…
Dynamical Mean-Field Theory (DMFT) has opened new perspectives for the investigation of strongly correlated electron systems and greatly improved our understanding of correlation effects in models and materials. In contrast to…
The effects of density dependence of the symmetry energy on the collective modes and dynamical instabilities of cold and warm nuclear and stellar matter are studied in the framework of relativistic mean-field hadron models. The existence of…
Density functional theory (DFT) is shown to provide a novel conceptual and computational framework for entanglement in interacting many-body quantum systems. DFT can, in particular, shed light on the intriguing relationship between quantum…
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…
Classical dynamical density functional theory (DDFT) has become one of the central modeling approaches in nonequilibrium soft matter physics. Recent years have seen the emergence of novel and interesting fields of application for DDFT. In…
Proper inclusion of van der Waals (vdW) interactions in theoretical simulations based on standard density functional theory (DFT) is crucial to describe the physics and chemistry of systems such as organic and layered materials. Many…
In this article, we discuss the stability of soft quasicrystalline phases in a coupled-mode Swift-Hohenberg model for three-component systems, where the characteristic length scales are governed by the positive-definite gradient terms.…
We explore a new formalism to study the nonlinear electronic density response based on Kohn-Sham density functional theory (KS-DFT) at partially and strongly quantum degenerate regimes. It is demonstrated that the KS-DFT calculations are…
This chapter introduces thermal density functional theory, starting from the ground-state theory and assuming a background in quantum mechanics and statistical mechanics. We review the foundations of density functional theory (DFT) by…
The unrelated discoveries of quasicrystals and topological insulators have in turn challenged prevailing paradigms in condensed-matter physics. We find a surprising connection between quasicrystals and topological phases of matter: (i)…
In this Tutorial, we describe the use of the quasiharmonic approximation and first-principles density functional theory (DFT) to calculate and analyze the thermal expansion of insulating solids. We discuss the theory underlying the…
Linear scaling density functional theory approaches to electronic structure are often based on the tendency of electrons to localize even in large atomic and molecular systems. However, in many cases of actual interest, for example in…
Time-dependent density-functional theory (TDDFT) is widely used to describe electronic excitations in complex finite systems with large numbers of atoms, such as biomolecules and nanocrystals. The first part of this paper will give a simple…
The structural phase transformations of 0.7Pb(Mg1/3Nb2/3)O3-0.3PbTiO3 (PMN-30%PT) have been studied using x-ray diffraction (XRD) and neutron scattering as a function of temperature and electric field. We observe the phase transformational…
Density functional theory (DFT) underpins modern atomistic simulations of transition-metal surfaces. It can predict key properties linked to catalytic performance, such as adsorption energies and barrier heights, enabling new paradigms in…
The self consistent version of the density functional theory (DFT) is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems such as atoms, molecules and clusters. The exact functional…