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Due to the increasing number of industrial applications of electro-active polymers (EAPs), there is a growing need for electromechanical models which accurately capture their behavior. To this end, we compare the predicted behavior of EAPs…
The recent paper of M.Dolg is discussed and his critical remarks with respect to the Generalized Relativistic Effective Core Potential (GRECP) method are shown to be incorrect. Some main features of GRECP are discussed as compared with the…
We investigate the physical origin of unconventional low-energy excitations in cuprate superconductors by considering the effect of coexisting competing orders (CO) and superconductivity (SC) and of quantum fluctuations and other bosonic…
We propose a practical approximation to the exchange-correlation functional of (time-dependent) density functional theory for many-electron systems coupled to photons. The (time non-local) optimized effective potential (OEP) equation for…
We present an efficient \textit{ab initio} method for calculating the electronic structure and total energy of strongly correlated electron systems. The method extends the traditional Gutzwiller approximation for one-particle operators to…
Multi-configurational approaches yield universal wave function parameterizations that can qualitatively well describe electronic structures along reaction pathways. For quantitative results, multi-reference perturbation theory is required…
We present a posteriori error estimates for a recently developed atomistic/continuum coupling method, the Consistent Energy-Based QC Coupling method. The error estimate of the deformation gradient combines a residual estimate and an a…
In this work, we present a parallel, fully-distributed finite element numerical framework to simulate the low-frequency electromagnetic response of superconducting devices, which allows to efficiently exploit HPC platforms. We select the…
In this work we show the advantages of using the Coulomb-hole plus screened-exchange (COHSEX) approach in the calculation of potential energy surfaces. In particular, we demonstrate that, unlike perturbative $GW$ and partial self-consistent…
For the latest EPM potentials, please see appendix A in Physical Review B, 59, 15270 (1999)
A technique to deal with Coulomb electron distortions in the analysis of (e,e'p) reactions is presented. Thereby, no approximations are made. The suggested technique relies on a partial-wave expansion of the electron wave functions and a…
Core-electron x-ray photoelectron spectroscopy is a powerful technique for studying the electronic structure and chemical composition of molecules, solids and surfaces. However, the interpretation of measured spectra and the assignment of…
A precise theoretical study of the electronic structure of heavy atom diatomic molecules is of key importance to interpret the experiments in the search for violation of time-reversal (T) and spatial-parity (P) symmetries of fundamental…
Correlations in the distribution of energy produced in collider experiments provide a snapshot of the microscopic dynamics of QCD, and its evolution from asymptotically free quarks and gluons, to confined hadrons. There has recently been…
Exposing a molecule to intense light pulses may bring this molecule to a nonstationary quantum state, thus launching correlated dynamics of electronic and nuclear subsystems. Although much had been achieved in the understanding of…
A practical electronic structure method in which a two-body functional is the fundamental variable is constructed. The basic formalism of our method is equivalent to Hartree-Fock density matrix functional theory [M. Levy in {\it Density…
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…
An octopus program is demonstrated to generate electron energy levels in three-dimensional geometrical potential wells. The wells are modeled to have shapes similar to cone, pyramid and truncated-pyramid. To simulate the electron energy…
A globally correct potential energy surface (PES) for the \hp\ molecular ion is presented. The Born-Oppenheimer (BO) \ai\ grid points of Pavanello et. al. [\textit{J. Chem. Phys.} {\bf 136}, 184303 (2012)] are refitted as BOPES75K, which…
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)]…