Related papers: Predictive GW calculations using plane waves and p…
Calculating the quasiparticle (QP) band structure of two-dimensional (2D) materials within the GW self-energy approximation has proven to be a rather demanding computational task. The main reason is the strong $\mathbf{q}$-dependence of the…
We discuss "the plane wave approximation" to quantum mechanical scattering using simple one-dimensional examples. The central points of the paper are that (a) plane waves should be thought of as infinitely wide wave packets, and (b) the…
The optimized effective potential (OEP) method presents an unambiguous way to construct the Kohn-Sham potential corresponding to a given diagrammatic approximation for the exchange-correlation functional. The OEP from the random-phase…
We present a new all-electron, augmented-wave implementation of the GW approximation using eigenfunctions generated by a recent variant of the full-potential LMTO method. The dynamically screened Coulomb interaction W is expanded in a mixed…
We present a simple, robust and black-box approach to the implementation and use of local, periodic, atom-centered Gaussian basis functions within a plane wave code, in a computationally efficient manner. The procedure outlined is based on…
The $GW$ method for calculating quasi-particle energies of solids commonly begin from a DFT Hamiltonian and Kohn-Sham orbitals in a plane wave basis. Screening of the coulomb interaction is implemented using the inverse dielectric function…
We present an approach for GW calculations of quasiparticle energies with quasi-quadratic scaling by approximating high-energy contributions to the Green's function in its Lehmann representation with effective stochastic vectors. The method…
We demonstrate that the dispersive computation of the threshold enhancements to heavy quark vacuum polarizations is unstable. Because of the slow convergence of the dispersion relations the result critically depends on the intermediate…
The Kohn-Sham orbital kinetic energy density $\tau_\sigma(\vec{r}) = \sum_{i} w_{i\sigma} \big|\nabla \psi_{i\sigma}(\vec{r}) \big|^2$ is one fundamental quantity for constructing meta-generalized gradient approximations (meta-GGA) for use…
Band structures for solid rare gases (Ne, Ar) have been calculated using the GW approximation. All electron and pseudopotential ab initio calculations were performed using Gaussian orbital basis sets and the dependence of particle-hole gaps…
Estimating the overlap between an approximate wavefunction and a target eigenstate of the system Hamiltonian is essential for the efficiency of quantum phase estimation. In this work, we derive upper and lower bounds on this overlap using…
The coupled-channel technique augments a non-relativistic distorted wave born approximation scattering calculation to include a coupling to virtual states from the negative energy region. It has been found to be important in low energy…
Compact binaries inspiralling along eccentric orbits are plausible gravitational wave (GW) sources for the ground-based laser interferometers. We explore the losses in the event rates incurred when searching for GWs from compact binaries…
The GW method is a many-body approach capable of providing quasiparticle bands for realistic systems spanning physics, chemistry, and materials science. Despite its power, GW is not routinely applied to large complex materials due to its…
The Quasiparticle Random Phase Approximation equations are solved taking into account the Pauli Principle at the expectation value level, and allowing changes in the mean field occupation numbers to minimize the energy while having the…
We calculate single-particle excitation energies for a series of 33 molecules using fully selfconsistent GW, one-shot G$_0$W$_0$, Hartree-Fock (HF), and hybrid density functional theory (DFT). All calculations are performed within the…
We present a swift walk-through of our recent work that uses machine learning to fit interatomic potentials based on quantum mechanical data. We describe our Gaussian Approximation Potentials (GAP) framework, discussing a variety of…
We present a general numerical approach to construct local Kohn-Sham potentials from orbital-dependent functionals within the all-electron full-potential linearized augmented-plane-wave (FLAPW) method, in which core and valence electrons…
Aussel et al. (J Optim Theory Appl 170 818-837 2016) introduced the concept of projected solutions for the quasi-variational inequalities with a non-self constraint map, that is, the case where the constraint map may take values outside the…
The GW method, which can describe accurately electronic excitations, is one of the most widely used ab initio electronic structure technique and allows the physics of both molecular and condensed phase materials to be studied. However, the…