Related papers: Scaling Invariance of Density Functionals
We construct a nonlocal density functional approximation with full exact exchange, while preserving the constraint-satisfaction approach and justified error cancellations of simpler semilocal functionals. This is achieved by interpolating…
The observed structure function (SF) of rotation measure (RM) varies as a broken power-law function of angular scales. The systematic shallowness of its spectral slope is inconsistent with the standard Kolmogorov scaling. This motivates us…
We study stochastic homogenisation of free-discontinuity surface functionals defined on piecewise rigid functions which arise in the study of fracture in brittle materials. In particular, under standard assumptions on the density, we show…
We perform three-dimensional (3D) compressible MHD simulations over many dynamical times for an extended range of sonic and Alfven Mach numbers and analyze the statistics of 3D density and 2D column density, which include probability…
We study the $\Gamma$-convergence of the functionals $F_n(u):= || f(\cdot,u(\cdot),Du(\cdot))||_{p_n(\cdot)}$ and $\mathcal{F}_n(u):= \int_{\Omega} \frac{1}{p_n(x)} f^{p_n(x)}(x,u(x),Du(x))dx$ defined on $X\in \{L^1(\Omega,\mathbb{R}^d),…
The Kohn-Sham scheme of density functional theory is one of the most widely used methods to solve electronic structure problems for a vast variety of atomistic systems across different scientific fields. While the method is fast relative to…
When a fluid is subject to an external field, as is the case near an interface or under spatial confinement, then the density becomes spatially inhomogeneous. Although the one-body density provides much useful information, a higher level of…
Quantum dots with conduction electrons or holes originating from several bands are considered. We assume the particles are confined in a harmonic potential and assume the electrons (or holes) belonging to different bands to be different…
Density functional theory is the workhorse of modern electronic structure calculations, with wide-ranging applications in chemistry, physics, materials science, and machine learning. At its heart lies the exchange-correlation functional, a…
The Hohenberg-Kohn theorem of density functional theory (DFT) for the case of electrons interacting with an external magnetic field (that couples to spin only) is examined in more detail than previously. A unexpected generalization is…
Liquids displaying strong virial-potential energy correlations conform to an approximate density scaling of their structural and dynamical observables. This scaling property does not extend to the entire phase diagram, in general. The…
This paper establishes the applicability of density functional theory methods to quantum computing systems. We show that ground-state and time-dependent density functional theory can be applied to quantum computing systems by proving the…
The Hohenberg-Kohn theorem of density-functional theory (DFT) is broadly considered the conceptual basis for a full characterization of an electronic system in its ground state by just the one-body particle density. Part I of this review…
We consider self-similar statistical ensembles with the phase space whose volume is invariant under the deformation that squeezes (expands) the coordinate and expands (squeezes) the momentum. Related probability distribution function is…
The universal density functional $F$ of density-functional theory is a complicated and ill-behaved function of the density-in particular, $F$ is not differentiable, making many formal manipulations more complicated. Whilst $F$ has been well…
We have developed a scanning photoluminescence technique that can directly map out the local two-dimensional electron density with a relative accuracy of $\sim2.2\times10^8$ cm$^{-2}$. The validity of this approach is confirmed by the…
We propose microscopic density functional theory for inhomogeneous star polymers. Our approach is based on fundamental measure theory for hard spheres, and on Wertheim's first- and second-order perturbation theory for the interparticle…
In the framework of density functional theory, scaling and the virial theorem are essential tools for deriving exact properties of density functionals. Preexisting mathematical difficulties in deriving the virial theorem via scaling for…
Aspects of Density Functional Resonance Theory (DFRT) [Phys. Rev. Lett. \textbf{107}, 163002 (2011)], a recently developed complex-scaled version of ground-state Density Functional Theory (DFT), are studied in detail. The asymptotic…
The Gordian knot of density-functional theories for classical molecular liquids remains finding an accurate free-energy functional in terms of the densities of the atomic sites of the molecules. Following Kohn and Sham, we show how to solve…