Related papers: A density functional study of lithium bulk and sur…
We provide a rigorous derivation of a class of double-hybrid approximations, combining Hartree-Fock exchange and second-order Moller-Plesset correlation with a semilocal exchange-correlation density functional. These double-hybrid…
We study the properties of convex functionals which have been proposed for the simulation of charged molecular systems within the Poisson-Boltzmann approximation. We consider the extent to which the functionals reproduce the true…
In this work we deal with the critical behavior of the bulk viscosity in the linear sigma model (LSM) as an example of a system which can be treated by using different techniques. Starting from the Boltzmann-Uehling-Uhlenbeck equation we…
The essential features of a full potential electronic structure method using Linear Muffin-Tin Orbitals (LMTOs) are presented. The electron density and potential in the this method are represented with no inherent geometrical approximation.…
We put forward a general procedure to obtain an approximate free energy density functional for any hard-core lattice gas, regardless of the shape of the particles, the underlying lattice or the dimension of the system. The procedure is…
The principles of density-functional theory are studied for finite lattice systems represented by graphs. Surprisingly, the fundamental Hohenberg-Kohn theorem is found void in general, while many insights into the topological structure of…
In this paper, we study numerical approximations of the ground states in finite temperature density functional theory. We formulate the problem with respect to the density matrices and justify the convergence of the finite dimensional…
The accuracy of density-functional theory (DFT) is determined by the quality of the approximate functionals, such as exchange-correlation in electronic DFT and the excess functional in the classical DFT formalism of fluids. The exact…
Density-functional theory is applied to compute the ground-state energies of quantum hard-sphere solids. The modified weighted-density approximation is used to map both the Bose and the Fermi solid onto a corresponding uniform Bose liquid,…
We present a numerical modeling workflow based on machine learning (ML) which reproduces the the total energies produced by Kohn-Sham density functional theory (DFT) at finite electronic temperature to within chemical accuracy at negligible…
Density functional theory (DFT) provides a theoretical framework for efficient and fairly accurate calculations of the electronic structure of molecules and crystals. The main features of density functional theory are described and DFT…
Finite temperature density functional theory requires representations for the internal energy, entropy, and free energy as functionals of the local density field. A central formal difficulty for an orbital-free representation is…
Nanoscale optoelectronics and molecular-electronics systems operate with current injection and nonequilibrium tunneling, phenomena that challenge consistent descriptions of the steady-state transport. The current affects the…
We develop a procedure to determine the portion of exact Hartree-Fock exchange interaction contained in a hybrid density functional to treat the range of electronic correlation governing the physics of a system as a function of a…
We present a novel density functional for liquid 4He, properly accounting for the static response function and the phonon-roton dispersion in the uniform liquid. The functional is used to study both structural and dynamical properties of…
A large panel of old and recently proposed exchange-correlation functionals belonging to rungs 1 to 4 of Jacob's ladder of density functional theory are tested (with and without a dispersion correction term) for the calculation of the…
We combine density-functional theory with density-matrix functional theory to get the best of both worlds. This is achieved by range separation of the electronic interaction which permits to rigorously combine a short-range density…
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…
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…
A new ATSP2K module is presented for evaluating the electron density function of any multiconfiguration Hartree-Fock or configuration interaction wave function in the non relativistic or relativistic Breit-Pauli approximation. It is first…