Related papers: Elimination of the linearization error in GW calcu…
We have performed {\it ab initio} calculations for a series of energetic solids to explore their structural and electronic properties. To evaluate the ground state volume of these molecular solids, different dispersion correction methods…
The physics of electronic energy level alignment at interfaces formed between molecules and metals can in general be accurately captured by the \emph{ab initio} $GW$ approach. However, the computational cost of such $GW$ calculations for…
The projector augmented wave (PAW) method of Bl\"ochl linearly maps smooth pseudo wavefunctions to the highly oscillatory all-electron DFT orbitals. Compared to norm-conserving pseudopotentials (NCPP), PAW has the advantage of lower kinetic…
A new implementation of the GW approximation (GWA) based on the all-electron Projector-Augmented-Wave method (PAW) is presented, where the screened Coulomb interaction is computed within the Random Phase Approximation (RPA) instead of the…
We investigate the self-energy of one electron coupled to a quantized radiation field by extending the ideas developed recently by C. Hainzl. We fix an arbitrary cut-off parameter Lambda and recover the alpha^2-term of the self-energy,…
The Born approximation, based on $\bar\alpha \equiv\alpha (m_Z)$ instead of $\alpha$, reproduces all electroweak precision measurements within their $(1\sigma)$ accuracy. The low upper limits for the genuinely electroweak corrections…
The semi-exponential basis set of radial functions (A.M. Frolov, Physics Letters A {\bf 374}, 2361 (2010)) is used for variational computations of bound states in three-electron atomic systems. It appears that semi-exponential basis set has…
The adiabatic connection fluctuation-dissipation theorem with the random phase approximation (RPA) has recently been applied with success to obtain correlation energies of a variety of chemical and solid state systems. The main merit of…
Transformer-based NLP models remain vulnerable to adversarial perturbations, yet existing repair methods face a fundamental trade-off: gradient-based approaches offer flexibility but lack verifiability and often overfit; methods that do…
The direct random-phase approximation (dRPA) is used to calculate and compare atomization energies for the HEAT set and 10 selected molecules of the G2-1 set using both plane waves and Gaussian-type orbitals. We describe detailed procedures…
We study a specific correction to the Bethe logarithm induced by potentials which are proportional to a Dirac-delta function in coordinate space ("local potentials"). Corrections of this type occur naturally in the calculation of various…
We make a gradient correction to a new local density approximation form of positron-electron correlation. Then the positron lifetimes and affinities are probed by using these two approximation forms based on three electronic-structure…
We construct a reference database of materials properties calculated using density-functional theory in the local or generalized-gradient approximation, and an all-electron or a projector augmented-wave (PAW) formulation, for verification…
Fully self-consistent GW (sc-GW) methods are now available to evaluate quasiparticle and spectral properties of various molecular and bulk systems. However, such techniques based on the full matrix of G and W are computationally demanding.…
We present a calculation of the complete electroweak O(alpha) corrections to pp/ppbar -> W+/- -> l+/- nu (l=e, mu) in the Standard Model of electroweak interactions, focusing on those corrections which do not contribute in the pole…
The GW approximation is widely used for reliable and accurate modeling of single-particle excitations. It also serves as a starting point for many theoretical methods, such as its use in the Bethe-Salpeter equation (BSE) and dynamical…
We present the Lukasiewicz logic as a viable system for an implication algebra on a system of qubits. Our results show that the three valued Lukasiewicz logic can be embedded in the stabilized space of an arbitrary quantum error correcting…
The accurate prediction of band gaps and structural properties in periodic systems continues to be one of the central goals of electronic structure theory. However, band gaps obtained from popular exchange-correlation functionals (such as…
We propose and discuss a numerical method to model electromagnetic emission from the oscillating relativistic charged particles and its coherent amplification. The developed technique is well suited for free electron laser simulations, but…
In this paper, we report the implementation of first-principles calculations of topological invariants Z2 within the full-potential linearized augmented plane-wave (FP-LAPW) formalism. In systems with both time-reversal and spatial…