Related papers: Fast, efficient, and accurate dielectric screening…
The electron self-energy for long-range Coulomb interactions plays a crucial role in understanding the many-body physics of interacting electron systems (e.g. in metals and semiconductors), and has been studied extensively for decades. In…
A fast method is developed for calculating the Random-Phase-Approximation (RPA) correlation energy for density functional theory. The correlation energy is given by a trace over a projected RPA response matrix and the trace is taken by a…
Broadly speaking, the calculation of core spectra such as electron energy loss spectra (EELS) at the level of density functional theory (DFT) usually relies one of two approaches: conceptually more complex but computationally efficient…
High-precision calculations of the energy levels of the superheavy element Z=120 are presented. The relativistic Hartree-Fock and configuration interaction techniques are employed. The correlations between core and valence electrons are…
We present a many-body $GW$ formalism for quantum subsystems embedded in discrete polarizable environments containing up to several hundred thousand atoms described at a fully ab initio random phase approximation level. Our approach is…
Photo-emission spectroscopy directly probes individual electronic states, ranging from single excitations to high-energy satellites, which simultaneously represent multiple quasiparticles (QPs) and encode information about electronic…
Linear-scaling electronic structure methods based on the calculation of moments of the underlying electronic Hamiltonian offer a computationally efficient and numerically robust scheme to drive large-scale atomistic simulations, in which…
A phenomenological optical potential is generalized to include the Coulomb and nuclear interactions caused by the dynamical deformation of its surface. In the high-energy approach analytical expressions for elastic and inelastic scattering…
Hot, dense plasmas exhibit screened Coulomb interactions, resulting from the collective effects of correlated many-particle interactions. In the lowest particle correlation order (pair-wise correlations), the interaction between charged…
Over time, many different theories and approaches have been developed to tackle the many-body problem in quantum chemistry, condensed-matter physics, and nuclear physics. Here we use the helium atom, a real system rather than a model, and…
The evaluation of the electron-ion bremsstrahlung cross section exact to all orders in the Coulomb potential is computationally expensive due to the appearance of hypergeometric functions. Therefore tabulations are widely used. Here, we…
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…
A linear-response method to calculate the effective Coulomb interaction ($U$) between closed-shell localized electrons is suggested and applied to the $3d$ closed-shell systems (Cu, Zn, and ZnO) based on plane-wave basis density-functional…
In this work we propose an efficient and accurate multi-scale optical simulation algorithm by applying a numerical version of slowly varying envelope approximation in FEM. Specifically, we employ the fast iterative method to quickly compute…
Many-body perturbation theory is a powerful method to simulate electronic excitations in molecules and materials starting from the output of density functional theory calculations. By implementing the theory efficiently so as to run at…
The consequences of dynamical screening of Coulomb interaction among correlated electrons in realistic materials have not been widely considered before. In this letter we try to incorporate a frequency dependent Coulomb interaction into the…
The characterization of many-body correlations provides a powerful tool for analyzing correlated quantum materials. However, experimental extraction of quantum entanglement in correlated electronic systems remains an open problem in…
The dipole approximation is employed to describe interactions between atoms and radiation. It essentially consists of neglecting the spatial variation of the external field over the atom. Heuristically, this is justified by arguing that the…
A method for computing the thermopower in interacting systems is proposed. This approach, which relies on Monte Carlo simulations, is illustrated first for a diatomic chain of hard-point elastically colliding particles and then in the case…
A thorough understanding of the electronic structure is a necessary first step for the design of nanoelectronics, chemical/bio-sensors, electrocatalysts, and nanoplasmonics using graphene. As such, theoretical spectroscopic techniques to…