Related papers: Exploring Avenues Beyond Revised DSD Functionals: …
Quantum chemistry methods exploiting density-functional approximations for short-range electron-electron interactions and second-order M{{\o}}ller-Plesset (MP2) perturbation theory for long-range electron-electron interactions have been…
The random-phase approximation with second-order screened exchange (RPA+SOSEX) is a model of electron correlation energy with two caveats: its accuracy depends on an arbitrary choice of mean field, and it scales as $\mathcal{O}(n^5)$…
We present a low-complexity algorithm to calculate the correlation energy of periodic systems in second-order M\o ller-Plesset perturbation theory (MP2). In contrast to previous approximation-free MP2 codes, our implementation possesses a…
A test on the numerical accuracy of the semiclassical approximation as a function of the principal quantum number has been performed for the Pullen--Edmonds model, a two--dimensional, non--integrable, scaling invariant perturbation of the…
With the aim of constructing an electronic structure approach that systematically goes beyond the GW and random phase approximation (RPA) we introduce a vertex correction based on the exact-exchange (EXX) potential of time-dependent density…
Theoretical description of collective nuclear excitations and astrophysically relevant processes require methods going beyond the Random Phase Approximation (RPA) or Tamm-Dancoff Approximation (TDA), which are limited to…
We explore several random phase approximation (RPA) correlation energy variants within the adiabatic-connection fluctuation-dissipation theorem approach. These variants differ in the way the exchange interactions are treated. One of these…
Linear response approach to the relativistic coupled-cluster (RCC) theory has been extended to estimate contributions from the parity and time-reversal violating pseudoscalar-scalar (Ps-S) and scalar-pseudoscalar (S-Ps) electron-nucleus…
We present an approach based on density-functional theory for the calculation of fundamental gaps of both finite and periodic two-dimensional (2D) electronic systems. The computational cost of our approach is comparable to that of total…
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…
Double hybrid (DH) density functionals are amongst the most accurate density functional approximations developed so far, largely due to incorporation of correlation effects from unoccupied orbitals via second order perturbation theory…
The correct treatment of d electrons is of prime importance in order to predict the electronic properties of the prototype chalcopyrite semiconductors. The effect of d states is linked with the anion displacement parameter u, which in turn…
We have calculated the strength distributions of the dipole response in spherical nuclei, ranging all over the periodic table. The calculations were performed within two microscopic models: the discretized quasiparticle random phase…
The effects of ground-state correlations on the damping of isovector giant dipole resonances in $LS$ closed shell nuclei $^{16}$O and $^{40}$Ca are studied using extended random-phase-approximation (RPA) approaches derived from the…
Very recently, in the 2011 version of the Wien2K code, the long standing shortcome of the codes based on Density Functional Theory, namely, its impossibility to account for the experimental band gap value of semiconductors, was overcome.…
We present a combination of local density approximation (LDA) with the dynamical cluster approximation (LDA+DCA) in the framework of the full-potential linear augmented plane-wave method, and compare our LDA+DCA results for SrVO$_3$ to LDA…
Coupled-cluster theory with single and double excitations (CCSD) is a promising ab initio method for the electronic structure of three-dimensional metals, for which second-order perturbation theory (MP2) diverges in the thermodynamic limit.…
I investigate superconducting states in a quasi-2D Holstein model using the dynamical cluster approximation (DCA). The effects of spatial fluctuations (non-local corrections) are examined and approximations neglecting and incorporating…
$R_{D^{(*)}}$ is the ratio of branching ratio $\overline{B} \rightarrow D^{(*)}\tau\overline{\nu}_{\tau}$ to $\overline{B} \rightarrow D^{(*)}l\overline{\nu}_{l}~(l=e,~\mu)$. There is a gap of 2$\sigma_{exp}$ or more between its…
We examine fractional charge and spin errors in self-consistent Green's function theory within a second-order approximation (GF2). For GF2 it is known that the summation of diagrams resulting from the self-consistent solution of the Dyson…