Related papers: Density-gradient-free variable in exchange-correla…
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…
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…
The prominence of density functional theory (DFT) in the field of electronic structure computation stems from its ability to usefully balance accuracy and computational effort. At the base of this ability is a functional of the electron…
The consistency between the exchange-correlation functional used in pseudopotential construction and in the actual density functional theory calculation is essential for the accurate prediction of fundamental properties of materials.…
In the present work, we revisit the problem of the inhomogeneous electron gas under the influence of a weak external potential, which allows us to calculate the gradient corrections to the density functional within linear response, an…
Based on the homogeneity ($F[n_{\lambda m}]=\lambda^{p(m)}F[n]$) and invariance ($F[n_{\lambda m_0}]=F[n]$) properties of a functional of the electron density under uniform scaling of the coordinates in the density $n_{\lambda…
It has been well established that nitrogen coordinated transition metal, TM-N$_{4}$-C (TM$=$Fe and Co) moieties, are responsible for the higher catalytic activity for the electrochemical oxygen reduction reaction. However, the results…
The choice of exchange functional is a critical factor in determining the energy bandgap of semiconductors. Ab initio calculations using different exchange functionals, including the conventional generalized-gradient approximation (GGA)…
This paper investigates some of the successes and failures of density functional theory in the study of high-pressure solid hydrogen at low temperature. We calculate the phase diagram, metallization pressure, phonon spectrum, and proton…
Accurate low-order structure factors (Fg) measured by quantitative convergent beam electron diffraction (QCBED) were used for validation of different density functional theory (DFT) approximations. 23 low-order Fg were measured by QCBED for…
We propose a multiconfigurational hybrid density-functional theory which rigorously combines a multiconfiguration self-consistent-field calculation with a density-functional approximation based on a linear decomposition of the…
Recently, Tao and Mo proposed an accurate meta-generalized gradient approximation for the exchange-correlation energy. The exchange part is derived from the density matrix expansion, while the correlation part is obtained by improving the…
The time-dependent exchange-correlation potential has an unusual task in directing fictitious non-interacting electrons to move with exactly the same probability density as true interacting electrons. This has intriguing implications for…
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…
The strong-interaction functionals $W_\infty[n]$ and ${W'}_\infty[n]$ play an important role in the adiabatic-connection method of Density Functional Theory. The strictly-correlated electron approach can be used to exactly compute these…
Correlation effects of an electron gas in an external potential are derived using an Effective Action functional method. Corrections beyond the random phase approximation (RPA) are naturally incorporated by this method. The Effective Action…
For more than three decades, nearly free electron elemental metals have been a topic of debate because the computed bandwidths are significantly wider in the local density approximation to density-functional theory (DFT) than indicated by…
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…
Recently, the progression toward more exact density functional theory has been questioned, implying a need for more formal ways to systematically measure progress, i.e. a path. Here I use the Hohenberg-Kohn theorems and the definition of…
Electron density $\rho(\vec{r})$ is the fundamental variable in the calculation of ground state energy with density functional theory (DFT). Beyond total energy, features and changes in $\rho(\vec{r})$ distributions are often used to…