Related papers: Inhomogeneity Induced and Appropriately Parameteri…
We use variational quantum Monte Carlo to calculate the density-functional exchange-correlation hole n_{xc}, the exchange-correlation energy density e_{xc}, and the total exchange-correlation energy E_{xc}, of several electron gas systems…
The modern semilocal exchange potential is an accurate and efficient approximation to the exact exchange potential of density functional theory. We tried to combine it with the dynamical mean-field theory to derive a new first-principles…
We extend density matrix embedding theory to periodic systems, resulting in an electronic band structure method for solid-state materials. The electron correlation can be captured by means of a local impurity model using various choices of…
We assess the performance of nonempirical, truly nonlocal and semi-local functionals with regard to structural and thermal properties of $3d$, $4d$, and $5d$ non-magnetic transition metals. We focus on constraint-based functionals and…
A scheme within density functional theory is proposed that provides a practical way to generalize to unrestricted geometries the method applied with some success to layered geometries [H. Rydberg, et al., Phys. Rev. Lett. 91, 126402…
An exchange energy functional is proposed and tested for obtaining a class of excited-state energies using density functional formalism. The functional is the excited-state counterpart of the local-density approximation functional for the…
We performed a benchmark study on a series of dihydrogen bond complexes and constructed a set of reference bond distances and interaction energies. The test set was employed to assess the performance of several wave-function correlated and…
Certain excitations, especially ones of long-range charge transfer character, are poorly described by time-dependent density functional theory (TDDFT) when typical (semi-)local functionals are used. A proper description of these excitations…
We assess the accuracy of common hybrid exchange-correlation (XC) functionals (PBE0, PBE0-1/3, HSE06, HSE03, and B3LYP) within Kohn-Sham density functional theory (KS-DFT) for the harmonically perturbed electron gas at parameters relevant…
Embedded density functional theory (e-DFT) is used to describe the electronic structure of strongly interacting molecular subsystems. We present a general implementation of the Exact Embedding (EE) method [J. Chem. Phys. 133, 084103 (2010)]…
Realizing the potential for predictive density functional calculations of matter under extreme conditions depends crucially upon having an exchange-correlation (XC) free energy functional accurate over a wide range of state conditions.…
We report on the growth and characterization of a new Diluted Magnetic Semiconductor (DMS) heterostructure that presents a Two-Dimensional Electron Gas (2DEG) with a carrier density $n \sim 1.08 \times 10^{12} cm^{-2}$ and a mobility $\mu…
Exchange interactions are a manifestation of the quantum mechanical nature of the electrons and play a key role in predicting the properties of materials from first principles. In density functional theory (DFT), a widely used approximation…
We present a new density-functional method of the self-consistent electronic-structure calculation which does not exploit any local density approximations (LDA). We use the exchange-correlation energy which consists of the exact exchange…
Warm dense matter is a highly active research area both at the frontier and interface of material science and plasma physics. We assess the performance of commonly used exchange-correlation (XC) approximation (LDA, PBE, PBEsol, and AM05) in…
We propose exchanging the energy functionals in ground-state DFT with physically equivalent exact force expressions as a new promising route towards approximations to the exchange-correlation potential and energy. In analogy to the usual…
By invoking a divide-and-conquer strategy, subsystem DFT dramatically reduces the computational cost of large-scale, \textit{ab-initio} electronic structure simulations of molecules and materials. The central ingredient setting subsystem…
Based on recent progress on fermionic exchange symmetry we propose a way to develop new functionals for reduced density matrix functional theory. For some settings with an odd number of electrons, by assuming saturation of the inequalities…
A simple exact-exchange density-functional method for a quasi-two-dimensional electron gas with variable density is presented. An analytical expression for the exact-exchange potential with only one occupied subband is provided, without…
We show that deep neural networks can be integrated into, or fully replace, the Kohn-Sham density functional theory scheme for multi-electron systems in simple harmonic oscillator and random external potentials with no feature engineering.…