Related papers: Performance of a Nonempirical Density Functional o…
Within the framework of density functional theory, we present a study of approximations to the enhancement factor of the non-interacting kinetic energy functional $T_s[\rho]$. For this purpose, we employ the model of Liu and Parr [S. Liu…
Within the framework of non-relativistic quantum mechanics, the ro-vibrational energy spectra of the improved deformed exponential-type potential model are obtained using the Greene-Aldrich approximation scheme and an appropriate coordinate…
We present an accurate local density-functional for electronic-structure calculations within the density functional theory (DFT). The functional is derived by analyzing the structure of the standard perturbative expansion of the correlation…
The detection of electron motion and electronic wavepacket dynamics is one of the core goals of attosecond science. Recently, choosing the nitric oxide (NO) molecule as an example, we have introduced and demonstrated a new experimental…
We describe low-lying collective excitations of atomic nuclei with the multi-reference covariant density functional theory, and combine them with coupled-channels calculations for heavy-ion fusion reactions at energies around the Coulomb…
Effects of explicit temperature dependence in the exchange-correlation (XC) free-energy functional upon calculated properties of matter in the warm dense regime are investigated. The comparison is between the KSDT finite-temperature local…
The Tamm-Dancoff Approximation (TDA) offers a computationally efficient alternative to full linear-response Time-Dependent Density Functional Theory (TDDFT) for calculating electronic excited states, particularly in large molecular systems.…
Electronic structure methods for accurate calculation of molecular properties have a high cost that grows steeply with the problem size, therefore, it is helpful to have the underlying atomic basis functions that are less in number but of…
In this Letter we report the first LDA+DMFT results (method combining Local Density Approximation with Dynamical Mean-Field Theory) for spectral properties of superconductor LaFePO. Calculated {\bf k}-resolved spectral functions reproduce…
We construct a meta-generalized-gradient approximation which properly balances the nonlocality contributions to the exchange and correlation at the semilocal level. This non-empirical functional shows good accuracy for a broad palette of…
We investigate the behavior of three-dimensional (3D) exchange-correlation energy functional approximations of density functional theory in anisotropic systems with two-dimensional (2D) character. Using two simple models, quasi-2D electron…
We investigate basic hydrogen quantities like the molecular bond length, the molecular dissociation energy and the van-der-Waals interaction in idealized situations in an effort to discern a suitable exchange-correlation functional for the…
We present a practical and accurate density functional for the exchange-correlation energy of electrons in two dimensions. The exchange part is based on a recent two-dimensional generalized-gradient approximation derived by considering the…
Long-range corrected (LC) hybrid functionals and asymptotically corrected (AC) model potentials are two distinct density functional methods with correct asymptotic behavior. They are known to be accurate for properties that are sensitive to…
To address ultimate precision in density-functional-theory calculations we employ the full-potential linearized augmented planewave + local-orbital (LAPW+lo) method and justify its usage as a benchmark method. LAPW+lo and two completely…
Due to the overbinding that is inherent in existing {\em local} approximations to the density-functional formalism, certain reaction energies have not been accessible. Since the generalized gradient approximation significantly decreases the…
For the well-known exponential complexity it is a giant challenge to calculate the correlation function for general many-body wave function. We investigate the ground state $n$th-order correlation functions of the Tonks-Girardeau (TG)…
Accurate treatment of the long-range electron correlation energy, including van der Waals (vdW) or dispersion interactions, is essential for describing the structure, dynamics, and function of a wide variety of systems. Among the most…
Functionals of the meta-generalized gradient approximation (MGGA) are nowadays widely used in chemistry and solid-state physics for the simulation of electronic systems like molecules, solids, or surfaces. Due to their dependency on the…
Within density-functional theory, perturbation theory~(PT) is the state-of-the-art formalism for assessing the response to homogeneous electric fields and the associated material properties, e.g., polarizabilities, dielectric constants, and…