Related papers: First-principles wavevector- and frequency-depende…
We present a detailed study of the exact-exchange (EXX) kernel of time-dependent density functional theory with an emphasis on its discontinuity at integer particle numbers. It was recently found that this exact property leads to sharp…
A revised version of the semilocal exchange-correlation functional [Phys. Rev. Lett. 117, 073001 (2016)] (TM) is proposed by incorporating the modifications to its correlation content obtained from the full high-density second-order…
We devise a nonlocal correlation energy functional that describes the entire range of dispersion interactions in a seamless fashion using only the electron density as input. The new functional is considerably simpler than its predecessors…
The study of warm dense matter, widely existing in nature and laboratories, is challenging due to the interplay of quantum and classical fluctuations. We develop a variational diagrammatic Monte Carlo method and determine the…
The stabilized jellium model (SJM) provides us a method to calculate the volume changes of different simple metals as a function of the spin polarization, $\zeta$, of the delocalized valence electrons. Our calculations show that for bulk…
Quantum Monte Carlo (QMC) methods have been used to obtain accurate binding-energy data for pairs of parallel thin metallic wires and layers modeled by 1D and 2D homogeneous electron gases. We compare our QMC binding energies with results…
Using Landau Fermi liquid theory we derive a nonlinear non-adiabatic approximation for the exchange-correlation (xc) vector potential defined by the xc stress tensor. The stress tensor is a local nonlinear functional of two basic variables…
The Monte Carlo model JEWEL 1.0 (Jet Evolution With Energy Loss) simulates parton shower evolution in the presence of a dense QCD medium. In its current form medium interactions are modelled as elastic scattering based on perturbative…
The role that non-local short-range correlation plays at metal surfaces is investigated by analyzing the correlation surface energy into contributions from dynamical density fluctuations of various two-dimensional wave vectors. Although…
In this work, we investigate the inverse problem of determining the kernel functions that best describe the mechanical behavior of a complex medium modeled by a general nonlocal viscoelastic wave equation. To this end, we minimize a…
Reliable predictions of surface chemical reaction energetics require an accurate description of both chemisorption and physisorption. Here, we present an empirical approach to simultaneously optimize semi-local exchange and non-local…
Earlier tests show that the Tao-Perdew-Staroverov-Scuseria (TPSS) nonempirical meta-generalized gradient approximation (meta-GGA) for the exchange-correlation energy yields more accurate surface energies than the local spin density (LSD)…
We consider a nonlocal version of the NJL model, based on a separable quark-quark interaction. The interaction is extended to include terms that bind vector and axial-vector mesons. The nonlocality means that no further regulator is…
A systematic approach for the construction of a density functional for van der Waals interactions that also accounts for saturation effects is described, i.e. one that is applicable at short distances. A very efficient method to calculate…
We study the distance dependence of the rate of electronic excitation energy transfer from a dye molecule to a metal nanoparticle. Using the spherical jellium model, we evaluate the rates corresponding to the excitation of l = 1, 2, and 3…
We present an ab initio study of electronic correlation effects in a molecular cluster derived from the hexanuclear ferric wheel [LiFe6(OCH3)12-(dbm)6]PF6. The electronic and magnetic properties of this cluster have been studied with…
We derive an automatic procedure for generating a set of highly localized, non-orthogonal orbitals for linear scaling quantum Monte Carlo calculations. We demonstrate the advantage of these orbitals in calculations of the total energy of…
We study the photoionization properties of the C_60 versus C_240 molecule in a spherical jellium frame of density functional method. Two different approximations to the exchange-correlation (xc) functional are used: (i) The…
Very recently, we have introduced correlation consistent effective core potentials (ccECPs) derived from many-body approaches with the main target being its use in explicitly correlated methods but also in mainstream approaches. The ccECPs…
In this paper we continue our analysis of the interplay between the pairing and the non-Fermi liquid behavior in a metal for a set of quantum-critical (QC) systems with an effective dynamical electron-electron interaction $V(\Omega_m)…