Related papers: Enhancements to the GW space-time method
Numerical calculations of the electron self-energy without any expansion in the binding nuclear field are required in order to match the rapidly advancing precision of experimental spectroscopy. For the lightest elements, particularly…
The most advanced techniques using fault-tolerant quantum computers to estimate the ground-state energy of a chemical Hamiltonian involve compression of the Coulomb operator through tensor factorizations, enabling efficient block-encodings…
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…
Whenever real particle production occurs in quantum field theory, the imaginary part of the Hadamard Elementary function $G^{(1)}$ is non-vanishing. A method is presented whereby the imaginary part of $G^{(1)}$ may be calculated for a…
We present a semiclassical phase-space method to calculate thermal and ground states of large interacting spin systems. To this end, we extend the recently developed truncated Wigner approximation for spins (TWA) to the imaginary time,…
We present a method to compute the many-body real-time Green's function using an adaptive variational quantum dynamics simulation approach. The real-time Green's function involves the time evolution of a quantum state with one additional…
The time evolution in quantum many-body systems after external excitations is attracting high interest in many fields. The theoretical modeling of these processes is challenging, and the only rigorous quantum-dynamics approach that can…
We present an implementation of the GW approximation for the electronic self-energy within the full-potential linearized augmented-plane-wave (FLAPW) method. The algorithm uses an all-electron mixed product basis for the representation of…
We present an efficient algorithm for the all-electron periodic Coulomb matrix based on the Ewald summation combined with the Fourier-transformed Coulomb method. The short-range contributions involving compact densities are evaluated in…
A novel scheme to solve the quantum eigenvalue problem through the imaginary-time Green function Monte Carlo method is presented. This method is applicable to the excited states as well as to the ground state of a generic system. We…
The development and implementation of increasingly accurate methods for electronic structure calculations mean that, for many atomistic simulation problems, treating light nuclei as classical particles is now one of the most serious…
The motion of a small compact object in a curved background spacetime deviates from a geodesic due to the action of its own field, giving rise to a self-force. This self-force may be calculated by integrating the Green function for the wave…
We study the dynamics of the interacting models between the Gauss-Bonnet (GB) coupled scalar field and the dark matter fluid in a homogeneous and isotropic background. A key feature of GB coupling models is the varying speed of…
A new model independent method is presented for the analysis of pulsar timing data and the estimation of the spectral properties of an isotropic gravitational wave background (GWB). We show that by rephrasing the likelihood we are able to…
We derive formulas for the Coulomb matrix within the full-potential linearized augmented-plane-wave (FLAPW) method. The Coulomb matrix is a central ingredient in implementations of many-body perturbation theory, such as the Hartree-Fock and…
The GW approximation within many-body perturbation theory is the state of the art for computing quasiparticle energies in solids. Typically, Kohn-Sham (KS) eigenvalues and eigenfunctions, obtained from a Density Functional Theory (DFT)…
Accurate modeling of the electronic structure of warm dense matter is a challenging problem whose solution would allow a better understanding of material properties like equation of state, opacity, and conductivity, with resulting…
Similar to other electron correlation methods, many-body perturbation theory methods based on Green functions, such as the so-called $GW$ approximation, suffer from the usual slow convergence of energetic properties with respect to the size…
A modified Green operator is proposed as an improvement of Fourier-based numerical schemes commonly used for computing the electrical or thermal response of heterogeneous media. Contrary to other methods, the number of iterations necessary…
We present a $GW$ space-time algorithm for periodic systems in a Gaussian basis including spin-orbit coupling. We employ lattice summation to compute the irreducible density response and the self-energy, while we employ $k$-point sampling…