Related papers: Quasiparticle Self-Consistent GW Theory
A nonperturbative approach to anisotropic superconductivity is developed based on the idea of two-particle self-consistent (TPSC) theory by Vilk and Tremblay. A sum-rule which the momentum-dependent pairing susceptibility satisfies is…
Quasiparticle interference imaging (QPI) provides a route to characterize electronic structure from real space images acquired using scanning tunneling microscopy. It emerges due to scattering of electrons at defects in the material. The…
Despite an artificial intelligence-assisted modeling of disordered crystals is a widely used and well-tried method of new materials design, the issues of its robustness, reliability, and stability are still not resolved and even not…
We show that quasiparticle (QP) energies as calculated in the $GW$ approximation converge to the wrong value using the projector augmented wave (PAW) method, since the overlap integrals between occupied orbitals and high energy, plane wave…
It is usually argued that the presence of gapless quasiparticle excitations at the nodes of the d-wave superconducting gap should strongly decohere the quantum states of a d-wave qubit, making quantum effects practically unobservable. Using…
Based on an exact functional form derived for the three-point vertex function $\Gamma$, we propose a self-consistent calculation scheme for the electron self-energy with $\Gamma$ always satisfying the Ward identity. This scheme is basically…
We describe the software package SPEX, which allows first-principles calculations of quasiparticle and collective electronic excitations in solids using techniques from many-body perturbation theory. The implementation is based on the…
We present theoretical calculations of quasiparticle energies in closed-shell molecules using the GW method. We compare three different approaches: a full-frequency $G_0W_0$ (FF-$G_0W_0$) method with density functional theory (DFT-PBE) used…
We investigate the electronic structure of twin boundaries in orthorhombically distorted high-T$_c$ materials using the quasiclassical theory of superconductivity. At low temperatures we find a local instability to a time-reversal symmetry…
We describe a version of an algorithm for evolving self-gravitating collections of particles that should be nearly ideal for parallel architectures. Our method is derived from the ``self-consistent field'' (SCF) approach suggested…
Rare-earth based scintillators in general and lanthanum bromide (LaBr_3) in particular represent a challenging class of materials due to pronounced spin-orbit coupling and subtle interactions between d and f states that cannot be reproduced…
In this paper, a technique for constructing quasiperiodic structures is suggested, which allows one by the assigned matching to restore the atoms density distribution formula of a corresponding quasicrystal. The algorithm to restore the…
It is shown that, for a large class of statistical mixtures, the Wigner-Poisson (or Hartree) system can be reduced to an effective Schroedinger-Poisson system, in which the Schroedinger equation contains a new nonlinearity. For the case of…
The success of first principles electronic structure calculation for predictive modeling in chemistry, solid state physics, and materials science is constrained by the limitations on simulated length and time scales due to computational…
Functionals of the meta-generalized gradient approximation (MGGA) are nowadays widely used in chemistry and solid-state physics for the simulation of electronic systems like molecules, solids, or surfaces. Due to their dependency on the…
Introducing an axis of reflectional symmetry in a quasicrystal leads to the creation of localised edge modes that can be used to build waveguides. We develop theory that characterises reflection-induced localised modes in materials that are…
The electronic band structures of BeSiN$_2$ and BeGeN$_2$ compounds are calculated using the quasiparticle self-consistent $GW$ method. The lattice parameters are calculated for the wurtzite based crystal structure commonly found in other…
In this work we describe the Correlative Method of Unsymmetrized Self-Consistent Field (CUSF). This method is based on a set of nonlinear integrodifferential equations for the one-particle configurational distribution functions and for the…
The convergence of self-consistent field equations in mean-field nuclear-electronic orbital methods strongly depends on the choice of initial guesses for quantum nuclei. Although several such guesses have been proposed in the literature, a…
The quality factor (Q) links seismic wave energy dissipation to physical properties of the Earth's interior, such as temperature, stress and composition. Frequency independence of Q, also called constant Q for brevity, is a common…