Related papers: Relativistic fully self-consistent $GW$ for molecu…
We develop and implement a Gaussian approach to calculate partial cross-sections and asymmetry parameters for molecular photoionization. Optimal sets of complex Gaussian-type orbitals (cGTOs) are first obtained by non-linear optimization,…
The experimental binding energies of single-particle and single-hole neutron states belonging to neutron shells that extend from N = 126 to 184 and 82 to 126 respectively, have been reproduced by solving the Schr\"{o}dinger equation with a…
X-ray photoelectron spectra provide a wealth of information on the electronic structure. The extraction of molecular details requires adequate theoretical methods, which in case of transition metal complexes has to account for effects due…
We prove existence of spherically symmetric, static, self-gravitating photon shells as solutions to the massless Einstein-Vlasov system. The solutions are highly relativistic in the sense that the ratio $2m(r)/r$ is close to $8/9$, where…
On the basis of first-principles GW calculations, we study the quasiparticle properties of the guanine, adenine, cytosine, thymine, and uracil DNA and RNA nucleobases. Beyond standard G0W0 calculations, starting from Kohn-Sham eigenstates…
We apply a recently developed quasiparticle self-consistent $GW$ method (QSGW) to Gd, Er, EuN, GdN, ErAs, YbN and GdAs. We show that QSGW combines advantages separately found in conventional $GW$ and LDA+$U$ theory, in a simple and fully…
We implement the GW space-time method at finite temperatures, in which the Green's function G and the screened Coulomb interaction W are represented in the real space on a suitable mesh and in imaginary time in terms of Chebyshev…
We present the self-consistent Pauli equation, a semi-relativistic model for charged spin-$1/2$-particles with self-interaction with the electromagnetic field. The Pauli equation arises as the $O(1/c)$ approximation of the relativistic…
This paper presents an auto-stabilized weak Galerkin (WG) finite element method for the Biot's consolidation model within the classical displacement-pressure two-field formulation. Unlike traditional WG approaches, the proposed scheme…
Two state-of-the-art computational approaches: quantum Monte Carlo (QMC), based on accurate total energies, and GW with exciton effects (GW-BSE), based on perturbation theory are employed to calculate ionization potentials, electron…
Accurate and efficient predictions of the quasiparticle properties of complex materials remain a major challenge due to the convergence issue and the unfavorable scaling of the computational cost with respect to the system size.…
Green's function theory has emerged as a powerful many-body approach not only in condensed matter physics but also in quantum chemistry in recent years. We have developed a new all-electron implementation of the BSE@GW formalism using…
Koopmans-compliant (KC) functionals have been shown to provide accurate spectral properties through a generalized condition of piece-wise linearity of the total energy as a function of the fractional addition/removal of an electron to/from…
In this paper we continue the development of a model for strong interactions at high energy, based on two ingredients: CGC/saturation approach and the BFKL Pomeron. In our approach, the unknown mechanism of confinement of quarks and gluons,…
For molecules and solids containing heavy elements, accurate electronic structure calculations require accounting not only for electronic correlations but also for relativistic effects. In molecules, relativity can lead to severe changes in…
The Bethe-Salpeter equation (BSE) based on GW quasiparticle levels is a successful approach for calculating the optical gaps and spectra of solids and also for predicting the neutral excitations of small molecules. We here present an…
A new kinetic self-consistent method is presented based on the proposed Gaussian Superposition Principle for computation of ensemble averaged observables of a macromolecule interacting via two-body forces. The latter leads to the derivation…
This paper develops a weak Galerkin (WG) finite element method of arbitrary order for the steady incompressible Magnetohydrodynamics equations. The WG scheme uses piecewise polynomials of degrees $k(k\geq 1),k,k-1$, and $k-1$ respectively…
The weak Galerkin (WG) finite element method is an effective and flexible general numerical technique for solving partial differential equations. It is a natural extension of the classic conforming finite element method for discontinuous…
We evaluate the performances of ab initio GW calculations for the ionization energies and HOMO-LUMO gaps of thirteen gas phase molecules of interest for organic electronic and photovoltaic applications, including the C60 fullerene,…