Related papers: Cut-and-Project Density Functional Theory for Quas…

Quasicrystals remain among the most intriguing materials in physics and chemistry. Their structure results in many unusual properties including anomalously low friction as well as poor electrical and thermal conductivity but it also…

As a first step to meet the challenge to calculate the electronic structure and total energy of charged states of atoms and molecules adsorbed on ultrathin-insulating films supported by a metallic substrate using density functional theory…

Perdew et al. [Phys. Rev. Lett 49, 1691 (1982)] discovered and proved two different properties of exact Kohn-Sham density functional theory (DFT): (i) The exact total energy versus particle number is a series of linear segments between…

Molecular-level understanding of the interactions between the constituents of an atomic structure is essential for designing novel materials in various applications. This need goes beyond the basic knowledge of the number and types of…

We test the applicability of density functional theory (DFT) to spectral perturbations taking an example of a Cs atom surrounded by superfluid helium. The atomic DFT of helium is used to obtain the distribution of helium atoms around the…

In the window approach to quasicrystals, the atomic position space E_parallel is embedded into a space E^n = E_parallel + E_perp. Windows are attached to points of a lattice Lambda \in E^n. For standard 5fold and icosahedral tiling models,…

Coarse-grained spin density functional theory (SDFT) is a version of SDFT which works with number/spin densities specified to a limited resolution --- averages over cells of a regular spatial partition --- and external potentials constant…

The marriage of density functional theory (DFT) and deep learning methods has the potential to revolutionize modern computational materials science. Here we develop a deep neural network approach to represent DFT Hamiltonian (DeepH) of…

Plutonium dihydride and trihydride show strikingly similar crystal structures when viewed as close-packed Pu planes with ABC and AB stacking, respectively. The similarity serves as a framework for density functional theory (DFT)…

Time-dependent density-functional theory (TDDFT) is a central tool for studying the dynamical electronic structure of molecules and solids, yet aspects of its mathematical foundations remain insufficiently understood. In this work, we…

Density functional theory (DFT), one of the most widely utilized methods available to computational chemistry, fails to describe systems with statically correlated electrons. To address this shortcoming, in previous work we transformed DFT…

Orbital-free density functional theory (OFDFT) is a quantum chemistry formulation that has a lower cost scaling than the prevailing Kohn-Sham DFT, which is increasingly desired for contemporary molecular research. However, its accuracy is…

The intrinsic nuclear shapes deviating from a sphere not only manifest themselves in nuclear collective states but also play important roles in determining nuclear potential energy surfaces (PES's) and fission barriers. In order to describe…

We use analytic (current) density-potential maps of time-dependent (current) density functional theory (TD(C)DFT) to inverse engineer analytically solvable time-dependent quantum problems. In this approach the driving potential (the control…

In this paper we perform a Quantal Density Functional Theory (Q-DFT) study of the Hydrogen molecule in its ground state.

The self consistent version of the density functional theory (DFT) is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems such as atoms, molecules and clusters. The exact functional…

Density functional theory (DFT) has transformed our ability to investigate and understand electronic ground states. In its original formulation, however, DFT is not suited to addressing (e.g.) degenerate ground states, mixed states with…

The three-dimensional tilted axis cranking covariant density functional theory (3D-TAC CDFT) is used to study the chiral modes in $^{135}$Nd. By modeling the motion of the nucleus in rotating mean field as the interplay between the…

Fracture involves interaction across large and small length scales. With the application of enough stress or strain to a brittle material, atomistic scale bonds will break, leading to fracture of the macroscopic specimen. From the…

We present in full detail a newly developed formalism enabling density functional perturbation theory (DFPT) calculations from a DFT+$U$ ground state. The implementation includes ultrasoft pseudopotentials and is valid for both insulating…