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Orbital-free density functional theory (OF-DFT) provides an alternative approach for calculating the molecular electronic energy, relying solely on the electron density. In OF-DFT, both the ground-state density is optimized variationally to…
We derive a generalized gradient approximation to the exchange energy to be used in density functional theory calculations of two-dimensional systems. This class of approximations has a long and successful history, but it has not yet been…
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…
In the derivation of the thermodynamics of overdamped systems, one ignores the kinetic energy contribution, since the velocity is a slow variable. In this paper, we show that the kinetic energy needs to be present in the calculation of the…
Energy functionals of the Green's function can simultaneously provide spectral and thermodynamic properties of interacting electrons' systems. Though powerful in principle, these formulations need to deal with dynamical…
The calculation of dynamical properties for matter under extreme conditions is a challenging task. The popular Kubo-Greenwood model exploits elements from equilibrium density functional theory (DFT) that allow a detailed treatment of…
A direct orbital optimization method is presented for density functional calculations of excited electronic states using either a real space grid or a plane wave basis set. The method is variational, provides atomic forces in the excited…
We address the problem of interacting electrons in an external potential by introducing the occupied spectral density $\rho(\mathbf{r},\omega)$ as fundamental variable. First, we formulate the problem using an embedding framework, and prove…
In this paper, a statistical physical derivation of thermodynamically consistent fluid mechanical equations is presented for non-isothermal viscous molecular fluids. The coarse-graining process is based on (i) the adiabatic expansion of the…
The real-time electronic dynamics on material surfaces is critically important to a variety of applications. However, their simulations have remained challenging for conventional methods such as the time-dependent density-functional theory…
Electrons in zero external magnetic field can be studied with density functional theory (DFT) or with spin-DFT (SDFT). The latter is normally used for open shell systems because its approximations appear to model better the exchange and…
A novel nonlocal density functional for the kinetic pressure tensor of a Fermi gas is derived. The functional is designed to reconcile the Quantum Hydrodynamic Model with the microscopic approaches, both for homogeneous equilibrium and…
We discuss utilization of kinetic schemes for description of open interacting systems, focusing on vibrational energy relaxation for an oscillator coupled to a nonequilibirum electronic bath. Standard kinetic equations with constant rate…
Orbital-free density functional theory (OF-DFT) runs at low computational cost that scales linearly with the number of simulated atoms, making it suitable for large-scale material simulations. It is generally considered that OF-DFT strictly…
Density functional theory is usually formulated in terms of the density in configuration space. Functionals of the momentum-space density have also been studied, and yet other densities could be considered. We offer a unified view from a…
There are several definitions of energy density in quantum mechanics. These yield expressions that differ locally, but all satisfy a continuity equation and integrate to the value of the expected energy of the system under consideration.…
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…
We present an efficient perturbative method to obtain both static and dynamic polarizabilities and hyperpolarizabilities of complex electronic systems. This approach is based on the solution of a frequency dependent Sternheimer equation,…
An efficient method for calculating the electronic structure in large systems with a fully converged BZ sampling is presented. The method is based on a k.p-like approximation developed in the framework of the density functional perturbation…
We consider electronic exchange and correlation effects in density-functional calculations of two-dimensional systems. Starting from wave function calculations of total energies and electron densities of inhomogeneous model systems, we…