Related papers: Range-separated double-hybrid density-functional t…
We present an efficient algorithm for the all-electron periodic Coulomb matrix based on the Ewald summation combined with the Fourier-transformed Coulomb method. The short-range contributions involving compact densities are evaluated in…
We show that the plasmon spectrum of an ordinary two-dimensional electron gas (2DEG) hosted in a GaAs heterostructure is significantly modified when a graphene sheet is placed on the surface of the semiconductor in close proximity to the…
The random phase approximation (RPA) has received a considerable interest in the field of modeling systems where noncovalent interactions are important. Its advantages over widely used density functional theory (DFT) approximations are the…
We present improved fits to our treatment of suppression of dielectronic recombination at intermediate densities. At low densities, most recombined excited states eventually decay to the ground state, and therefore the total dielectronic…
We consider the interaction of hydrogen-like atoms with a strong laser field and show that the strong field approximation and all its variants may be grouped into a set of families of approximation schemes. This is done by introducing an…
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…
We reexamine the recently introduced basis-set correction theory based on density-functional theory consisting in correcting the basis-set incompleteness error of wave-function methods using a density functional. We use a one-dimensional…
Measurements and calculations of Coulomb drag between two low density, closely spaced, two-dimensional electron systems are reported. The experimentally measured drag exceeds that calculated in the random phase approximation by a…
We apply the complex scaling method to the calculation of scattering phase shifts and extract the contributions of resonances in a phase shift and a cross section. The decomposition of the phase shift is shown to be useful to understand the…
The electronic and vibrational properties and electron-phonon couplings of one-dimensional materials will be key to many prospective applications in nanotechnology. Dimensionality strongly affects these properties and has to be correctly…
The theory of Raman scattering by the electron--phonon coupled system in metals and heavily doped semiconductors is developed taking into account the Coulomb screening and the electron--phonon deformation interaction. The Boltzmann equation…
An implementation of a complex solver for the solution of the response equations required to compute the complex response functions of damped response theory is presented for the resolution-of-identity (RI) coupled-cluster singles and…
Despite the supposed simplicity of double-closed shell nuclei, conventional coupled-channels calculations, that include all of the known collective states of the target and projectile, give a poor fit to the fusion cross section for the…
We present an embedding approach to treat local electron correlation effects in periodic environments. In a single, consistent framework, our plane-wave based scheme embeds a local high-level correlation calculation (here Coupled Cluster…
Real-time time-dependent density functional theory (RT-TDDFT) is a powerful approach for investigating various ultrafast phenomena in materials. However, most existing RT-TDDFT studies rely on adiabatic local or semi-local approximations,…
The predictive accuracy of popular extensions to density-functional theory (DFT) such as DFT+U and DFT plus dynamical mean-field theory (DFT+DMFT) hinges on using realistic values for the screened Coulomb interaction U. Here, we present a…
We reveal limitations of several standard coupled-cluster (CC) methods with perturbation-theorybased noniterative or approximate iterative treatments of triple excitations when applied to thedetermination of highly accurate potential energy…
Accurately describing strong electron correlation in complex systems remains a prominent challenge in computational chemistry as near-term quantum algorithms treating total correlation often require prohibitively deep circuits. Here we…
We use a density-functional theoretical approach to set up a computationally simple self-consistent scheme to calculate the pair distribution functions and the effective interactions in quantum Coulomb liquids. We demonstrate the accuracy…
We have explored the use of range separation as a possible avenue for further improvement on our revDSD minimally empirical double hybrid functionals. Such $\omega$DSD functionals encompass the XYG3 type of double hybrid (i.e., xDSD) as a…