Related papers: Cubic-scaling all-electron GW calculations with a …
Using the simple (symmetric) Hubbard dimer, we analyze some important features of the $GW$ approximation. We show that the problem of the existence of multiple quasiparticle solutions in the (perturbative) one-shot $GW$ method and its…
We introduce a scalable approach to Gaussian process inference that combines spatio-temporal filtering with natural gradient variational inference, resulting in a non-conjugate GP method for multivariate data that scales linearly with…
We present a fully grid-based approach for solving Hartree-Fock and all-electron Kohn-Sham equations based on low-rank approximation of three-dimensional electron orbitals. Due to the low-rank structure the total complexity of the algorithm…
The effect of the electron-electron cusp on the convergence of configuration interaction (CI) wave functions is examined. By analogy with the pseudopotential approach for electron-ion interactions, an effective electron-electron interaction…
The analytic continuation of the GW self-energy from the imaginary to the real energy axis is a central difficulty for approaches exploiting the favourable properties of response functions at imaginary frequencies. Within a scheme merging…
Total energy electronic structure calculations, based on density functional theory or on the more empirical tight binding approach, are generally believed to scale as the cube of the number of electrons. By using the localisaton property of…
We develop a discontinuous Galerkin (DG) framework for automatically constructing adaptive basis sets for electronic structure calculations. By allowing basis functions to be discontinuous across element interfaces, our approach supports…
We present an approach to calculate the electronic structure for a range of materials using the quasiparticle self-consistent GW method with vertex corrections included in the screened Coulomb interaction W. This is achieved by solving the…
The $GW$ approximation is a well-established method for calculating ionization potentials and electron affinities in solids and molecules. For numerous years, obtaining self-consistent $GW$ total energies in solids has been a challenging…
Multiresolution analysis of electronic structure affords the opportunity to capture the full physics of atomic cores in a systematically improvable manner. Applying new techniques, we demonstrate for the first time that multiresolution…
While ballistic electrons are a key tool for applications in sensing and flying qubits, sub-nanosecond propagation times and complicated interactions make control of ballistic single electrons challenging. Recent experiments have revealed…
A group of high order Gautschi-type exponential wave integrators (EWIs) Fourier pseudospectral method are proposed and analyzed for solving the nonlinear Klein-Gordon equation (KGE) in the nonrelativistic limit regime, where a parameter…
As a valid metric of metric-measure spaces, Gromov-Wasserstein (GW) distance has shown the potential for matching problems of structured data like point clouds and graphs. However, its application in practice is limited due to the high…
We combine the single site dynamical mean field theory (DMFT) with the non-local GW method. This is done fully self-consistently and we apply our formalism to a one-band Hubbard model. Eventually at self-consistency the full self-energy and…
The density functional approach in the Kohn-Sham approximation is widely used to study properties of many-electron systems. Due to the nonlinearity of the Kohn-Sham equations, the general self-consistence searching method involves…
Noncollinear (NC) magnetism and spin-orbit coupling (SOC) are indispensable for predictive ab initio materials simulations with pronounced relativistic effects and magnetic frustration, yet they significantly increase the cost of…
We give a complete framework for the Gupta-Bleuler quantization of the free electromagnetic field on globally hyperbolic space-times. We describe one-particle structures that give rise to states satisfying the microlocal spectrum condition.…
Gaussian processes (GPs) are important probabilistic tools for inference and learning in spatio-temporal modelling problems such as those in climate science and epidemiology. However, existing GP approximations do not simultaneously support…
We use an all-electron implementation of the GW approximation to analyze several possible sources of error in the theory and its implementation. Among these are convergence in the polarization and Green's functions, the dependence of QP…
We present a method to calculate the electronic charge density of periodic solids in the GW approximation, using the space-time method. We investigate for the examples of silicon and germanium to what extent the GW approximation is…