Related papers: A density functional study of lithium bulk and sur…
Simulations in the warm dense matter regime using finite temperature Kohn-Sham density functional theory (FT-KS-DFT), while frequently used, are computationally expensive due to the partial occupation of a very large number of high-energy…
We present the implementation of a variational finite element solver in the HelFEM program for benchmark calculations on diatomic systems. A basis set of the form $\chi_{nlm}(\mu,\nu,\phi)=B_{n}(\mu)Y_{l}^{m}(\nu,\phi)$ is used, where…
We use the classical version of the density-functional theory in the weighted-density approximation to build up the entire phase diagram and the interface structure of a two-dimensional lattice-gas model which is known, from previous…
For a film of liquid on a solid surface, the binding potential $g(h)$ gives the free energy as a function of the film thickness $h$ and also the closely related structural disjoining pressure $\Pi = - \partial g / \partial h$. The wetting…
Density functional theory (DFT) is an essential building block for modern theoretical physics, chemistry, and engineering, especially those concerning electronic properties. Through decades of development, various program packages for…
We report accurate, calculated electronic, transport, and bulk properties of zinc blende gallium arsenide (GaAs). Our ab-initio, non-relativistic, self-consistent calculations employed a local density approximation (LDA) potential and the…
We review the progress that has been recently made in the application of time-dependent density functional theory to thermoelectric phenomena. As the field is very young, we emphasize open problems and fundamental issues. We begin by…
A recent description of an exact map for the equilibrium structure and thermodynamics of a quantum system onto a corresponding classical system is summarized. Approximate implementations are constructed by pinning exact limits (ideal gas,…
Interfaces between demixed fluid phases of binary mixtures of hard platelets are investigated using density-functional theory. The corresponding excess free energy functional is calculated within a fundamental measure theory adapted to the…
Density Functional Theory (DFT) is one of the most widely used methods for "ab initio" calculations of the structure of atoms, molecules, crystals, surfaces, and their interactions. Unfortunately, the customary introduction to DFT is often…
We draw some rigorous conclusions about the functional properties of the $\mu-\rho$ relation in the Hubbard model based on symmetry considerations and unitary transformations. It is shown that the charge susceptibility reaches its local…
A two-orbital two-electron diatomic model resembling LiH is used to investigate the differences between the exact L\"owdin-Shull and approximate Hartree-Fock-Bogoliubov and Baerends-Buijse density matrix functionals in the medium- to…
The density of electronic states for bulk metals Au and Pd, their surfaces in the form of polycrystalline surface layers of nanometer thickness is investigated. The calculations were performed using density functional theory with…
We present an implementation in a linear-scaling density-functional theory code of an electronic enthalpy method, which has been found to be natural and efficient for the ab initio calculation of finite systems under hydrostatic pressure.…
Density functional theory (DFT) has emerged as one of the most versatile and lucrative approaches in electronic structure calculations of many-electron systems in past four decades. Here we give an account of the development of a…
We present a first-principles investigation of structural and elastic properties of experimentally observed phases of bulk SrRuO$_3$ - namely orthorhombic, tetragonal, and cubic - by applying density functional theory (DFT) approximations.…
We represent the free energy functional by a diagrammatic series with tensorial coefficients indexed by powers of length scale. For hard cores, we obtain Percus' exact functional in one dimension and the Kierlik-Rosinberg form of…
The correlated electronic structure of iron, cobalt and nickel is investigated within the dynamical mean-field theory formalism, using the newly developed full-potential LMTO-based LDA+DMFT code. Detailed analysis of the calculated electron…
Classical density-functional theory provides an efficient alternative to molecular dynamics simulations for understanding the equilibrium properties of inhomogeneous fluids. However, application of density-functional theory to multi-site…
The widely used thermal Hartree-Fock (HF) theory is generalized to include the effect of electron correlation while maintaining its quasi-independent-particle framework. An electron-correlated internal energy (or grand potential) is…