Related papers: Fully selfconsistent GW calculations for molecules
We present a parameter estimation framework for gravitational wave (GW) signals that brings together several ideas to accelerate the inference process. First, we use the relative binning algorithm to evaluate the signal-to-noise-ratio…
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.…
Absolute cross sections for electron-impact single ionisation (EISI) of multiply charged tungsten ions (W$^{q+}$) with charge states in the range $ 11 \leq q \leq 18$ in the electron-ion collision energy ranges from below the respective…
We present a novel hybrid quantum/classical (QM/MM) approach to the calculation of charged excitations in molecular solids based on the many-body Green's function $GW$ formalism. Molecules described at the $GW$ level are embedded into the…
Low-energy heavy-ion induced reactions often involve incomplete fusion, but the dependence of ICF on various entrance-channel parameters remains unclear. In this work, we measure channel-by-channel production cross-sections of different…
We present a computational methodology for a theory of the lowest octupole excitations applicable to all even-even nuclei beyond the lightest. The theory is the well-known generator-coordinate extension (GCM) of the Hartree-Fock-Bogoliubov…
In recent years, the $GW$ method has emerged as a reliable tool for computing core-level binding energies. The contour deformation (CD) technique has been established as an efficient, scalable, and numerically stable approach to compute the…
Many-body perturbation theory in the GW approximation is a useful method for describing electronic properties associated with charged excitations. A hierarchy of GW methods exists, starting from non-self-consistent G0W0, through partial…
We have recently implemented a new version of the quasiparticle self-consistent GW (QSGW) method in the ecalj package released at http://github.com/tkotani/ecalj. Since the new version of the ecalj is numerically stable and accurate…
Recent studies of core-level X-ray photoelectron spectroscopy (XPS) spectra of silicene on ZrB$_2$(0001) were found to be inconsistent with the density of states (DOS) of a planar-like structure that has been proposed as the ground state by…
We perform simulations of general relativistic rotating stellar core collapse and compute the gravitational waves (GWs) emitted in the core bounce phase of three representative models via multiple techniques. The simplest technique, the…
We forecast high-frequency gravitational wave (GW) from preheating hosting gravitational dark matter (GDM) as the indirect probe of such GDM. We use proper lattice simulations to handle resonance, and to solve GW equation of motion with the…
The self-consistent GW band gaps are known to be significantly overestimated. We show that this overestimation is, to a large extent, due to the neglect of the contribution of the lattice polarization to the screening of the…
We present a method for obtaining outer valence quasiparticle excitation energies from a DFT-based calculation, with accuracy that is comparable to that of many-body perturbation theory within the GW approximation. The approach uses a…
We propose a computational scheme for the ab initio calculation of Wannier functions (WFs) for correlated electronic materials. The full-orbital Hamiltonian H is projected into the WF subspace defined by the physically most relevant…
We have implemented the so called GW approximation (GWA) based on an all-electron full-potential Projector Augmented Wave (PAW) method. For the screening of the Coulomb interaction W we tested three different plasmon-pole dielectric…
The gravitational wave (GW) spectrum at frequencies above a kHz is a largely unexplored frontier. We show that detectors with sensitivity to single-phonon excitations in crystal targets can search for GWs with frequencies, $\mathrm{THz}…
Accurate prediction of molecular vibrational frequencies is important to identify spectroscopic signatures and reaction thermodynamics. In this work, we develop a method to quantify uncertainty associated with density functional theory…
Recent observations of Gravitational Waves (GW) generated by black-hole collisions have opened a new window to explore the universe in diverse scales. Detection of primordial gravitational waves is expected to happen in the next years.…
Internal gravity waves (IGWs) have been shown to contribute to the transport of chemical elements in stars with a convective core and radiative envelope. Recent 2D hydrodynamical simulations of convection in intermediate-mass stars have…