Related papers: Range-separated density-functional theory applied …
Multi-configurational wave functions are known to describe electronic structure across a Born-Oppenheimer surface qualitatively correct. However, for quantitative reaction energies, dynamical correlation originating from the many…
A new method ( PI-DFT ) which combines path integrals and density functional theory is proposed as a pathway to many fields of physics. Within path integral theory it is possible to construct particle densities without explicitly…
Accurately describing strong electron correlation in complex systems remains a prominent challenge in computational chemistry as near-term quantum algorithms treating total correlation often require prohibitively deep circuits. Here we…
We prove that the electron density function of a real physical system can be uniquely determined by its values on any finite subsystem. This establishes the existence of a rigorous density-functional theory for any open electronic system.…
We have studied the structure and properties of potassium clusters containing even number of atoms ranging from 2 to 20 at the ab initio level. The geometry optimization calculations are performed using all-electron density functional…
A double hybrid approximation using the Coulomb-attenuating method (CAM-DH) is derived within range-separated density-functional perturbation theory, in the spirit of a recent work by Cornaton {\it et al.} [Phys. Rev. A 88, 022516 (2013)].…
A comprehensive and detailed account is presented for the finite-temperature many-body perturbation theory for electrons that expands in power series all thermodynamic functions on an equal footing. Algebraic recursions in the style of the…
X-ray absorption spectroscopy measured at the $L$-edge of transition metals (TMs) is a powerful element-selective tool providing direct information about the correlation effects in the $3d$ states. The theoretical modeling of the…
Different steps leading to the new functional for pairing based on natural orbitals and occupancies proposed in ref. [D. Lacroix and G. Hupin, arXiv:1003.2860] are carefully analyzed. Properties of quasi-particle states projected onto good…
A geometry-based density functional theory is presented for mixtures of hard spheres, hard needles and hard platelets; both the needles and the platelets are taken to be of vanishing thickness. Geometrical weight functions that are…
Double hybrid density functional theory arguably sits on the seamline between wavefunction methods and DFT: it represents a special case of Rung 5 on the "Jacobs Ladder" of John P. Perdew. For large and chemically diverse benchmarks such as…
A system of degenerate drift-diffusion equations for the electron, hole, and oxygen vacancy densities, coupled to the Poisson equation for the electric potential, is analyzed in a three-dimensional bounded domain with mixed…
The dissociation energy, equilibrium distance, and spectroscopic constants for the $^1\Sigma_g^+$ ground state of the Yb$_2$ molecule are calculated. The relativistic effects are introduced through generalized relativistic effective core…
Theoretical calculations of materials have in recent years shown promise in facilitating the analysis of convoluted experimental data. This is particularly invaluable in complex systems or for materials subject to certain environmental…
The existence of global weak solutions to a partial-differential-algebraic system is proved. The system consists of the drift-diffusion equations for the electron, hole, and oxide vacancy densities in a memristor device, the Poisson…
The Method of Increments (MoI) has been employed using a multireference approach to calculate the dissociation curve of beryllium ring-shaped clusters Be$_n$ of different sizes. Benchmarks obtained through different single and…
Four point correlation functions for many electrons at finite temperature in periodic lattice are analyzed by the perturbation theory with respect to the coupling constant. The correlation functions are characterized as a limit of finite…
Density Functional Theory relies on universal functionals characteristic of a given system. Those functionals in general are different for the electron gas and for jellium (electron gas with uniform background). However, jellium is…
The package "fhi96md" is an efficient code to perform density-functional theory total-energy calculations for materials ranging from insulators to transition metals. The package employs first-principles pseudopotentials, and a plane-wave…
A recently proposed local second contact value theorem [Henderson D., Boda D., J. Electroanal. Chem., 2005, 582, 16] for the charge profile of an electric double layer is used in conjunction with the existing Monte Carlo data from the…