Related papers: Building bridges: matching density functional theo…
We construct a new mesoscopic model for granular media using Dynamical Density Functional Theory (DDFT). The model includes both a collision operator to incorporate inelasticity and the Helmholtz free energy functional to account for…
Density functional theory (DFT) became a universal approach to compute ground-state and excited configurations of many-electron systems held together by an external one-body potential in condensed-matter, atomic, and molecular physics. At…
Understanding the properties of warm dense hydrogen is of key importance for the modeling of compact astrophysical objects and to understand and further optimize inertial confinement fusion (ICF) applications. The work horse of warm dense…
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…
Heterogeneous interfaces are central to many energy-related applications in the nanoscale. From the first-principles electronic structure perspective, one of the outstanding problems is accurately and efficiently calculating how the…
A density functional theory (DFT) framework is presented that links functional derivatives of free-energy functionals to non-linear static density response functions in quantum many-body systems. Within this framework, explicit expressions…
Dynamical density functional theory (DDFT) has been successfully derived and applied to describe on the one hand passive colloidal suspensions, including hydrodynamic interactions between individual particles. On the other hand, active…
The formally exact framework of equilibrium Density Functional Theory (DFT) is capable of simultaneously and consistently describing thermodynamic and structural properties of interacting many-body systems in arbitrary external potentials.…
The glass transition of a hard sphere system is investigated within the framework of the density functional theory (DFT). Molecular dynamics (MD) simulations are performed to study dynamical behavior of the system on the one hand and to…
When developing and assessing density functional theory methods, a finite basis set is usually employed. In most cases, however, the issue of basis set dependency is neglected. Here, we assess several basis sets and functionals. In…
These are introductory lectures to some aspects of the physics of strongly correlated electron systems. I first explain the main reasons for strong correlations in several classes of materials. The basic principles of dynamical mean-field…
Nuclear density functional theory (DFT) is one of the main theoretical tools used to study the properties of heavy and superheavy elements, or to describe the structure of nuclei far from stability. While on-going efforts seek to better…
We study the behavior of very thin liquid films wetting homogeneous planar and spherical substrates. In order to describe a simple fluid at very small scales, we employ a classical density functional theory (DFT). Here, we model a fluid…
The dynamics of a many-body system coupled to an external environment represents a fundamentally important problem. To this class of open quantum systems pertains the study of energy transport and dissipation, dephasing, quantum measurement…
The classical Density Functional Theory (DFT) is introduced as an application of entropic inference for inhomogeneous fluids at thermal equilibrium. It is shown that entropic inference reproduces the variational principle of DFT when…
We derive an exact representation of the exchange-correlation energy within density functional theory (DFT) which spawns a class of approximations leading to correct long-range asymptotic behavior. In what amounts to be the simplest…
With the advent of new synthesis and large-scale production technologies, nanostructured gas-adsorbent materials (GAM) like carbon nanocomposites and metal-organic frameworks are becoming increasingly more influential in our everyday lives.…
The application of density functional theory to nuclear structure is discussed, highlighting the current status of the effective action approach using effective field theory, and outlining future challenges.
Rigorous mathematical foundations of density functional theory are revisited, with some use of infinitesimal (nonstandard) methods. A thorough treatment is given of basic properties of internal energy and ground-state energy functionals…
A introduction into density-functional theory and electronic structure methods is given, that aims at providing an intuitive understanding of the underlying concepts for the novice as well as an entry point towards the more advanced…