Related papers: Quasi-Particle Self-Consistent $GW$ for Molecules
The GW approach produces highly accurate quasiparticle energies, but its application to large systems is computationally challenging, which can be largely attributed to the difficulty in computing the inverse dielectric matrix. To address…
Quantum chemical calculations have attracted much attention as a practical application of quantum computing. Quantum computers can prepare superpositions of electronic states with various numbers of electrons on qubits. This special feature…
While numerical simulations are presented in most papers introducing new methods to enhance the VQE performance, comprehensive, comparative, and applied studies remain relatively rare. We present a comprehensive, yet concise guide for the…
A new cumulant-based $GW$ approximation for the retarded one-particle Green's function is proposed, motivated by an exact relation between the improper Dyson self-energy and the cumulant generating function. Qualitative aspects of this…
Accurately solving the Schr\"odinger equation remains a central challenge in computational physics, chemistry, and materials science. Here, we propose an alternative eigenvalue problem based on a system's autocorrelation function, avoiding…
The spectral function for an electron one-component plasma is calculated self-consistently using the GW0 approximation for the single-particle self-energy. In this way, correlation effects which go beyond the mean-field description of the…
We report a self-consistent quasinormal mode theory for nanometer scale electromagnetism where the possible nonlocal and quantum effects are treated through quantum surface responses. With Feibelman's frequency-dependent \textit{d}…
The emerging field of quantum simulation of many-body systems is widely recognized as a very important application of quantum computing. A crucial step towards its realization in the context of many-electron systems requires a rigorous…
Calculations of ground-state and excited-state properties of materials have been one of the major goals of condensed matter physics. Ground-state properties of solids have been extensively investigated for several decades within the…
We study the percolation of a quantum particle on quasicrystal lattices and compare it with the square lattice. For our study, we have considered quasicrystal lattices modelled on the pentagonally symmetric Penrose tiling and the…
We present a novel quantum algorithm for approximating the ground-state in quantum many-body systems, particularly suited for Noisy Intermediate-Scale Quantum (NISQ) devices. Our approach integrates Variational Quantum Eigensolvers (VQE)…
The accurate ab initio simulation of molecules and periodic solids with diagrammatic perturbation theory is an important task in quantum chemistry, condensed matter physics, and materials science. In this article, we present the…
A new implementation of the GW approximation (GWA) based on the all-electron Projector-Augmented-Wave method (PAW) is presented, where the screened Coulomb interaction is computed within the Random Phase Approximation (RPA) instead of the…
For materials which are incorrectly predicted by density functional theory to be metallic, an iterative procedure must be adopted in order to perform GW calculations. In this paper we test two iterative schemes based on the quasi-particle…
In the real time formalism of the finite-temperature field theory, we compute the one-loop gluon self-energy in a semi-quark-gluon plasma (QGP) where a background filed ${\cal Q}$ has been introduced for the vector potential, leading to a…
The self-consistent quasiparticle random-phase approximation (QRPA) approach is formulated in the canonical single-nucleon basis of the relativistic Hatree-Fock-Bogoliubov (RHFB) theory. This approach is applied to study the isobaric analog…
The self-consistent quasiparticle model has been successful in studying QCD thermodynamics. In this model, the medium effects are taken into account by considering quarks and gluons as quasiparticles with temperature-dependent masses which…
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…
Simulating vibrationally resolved electronic spectra of anharmonic systems, especially those involving double-well potential energy surfaces, often requires expensive quantum dynamics methods. Here, we explore the applicability and…
The GW approximation is a well-known method to improve electronic structure predictions calculated within density functional theory. In this work, we have implemented a computationally efficient GW approach that calculates central…