相关论文: Exploring approximations to the GW self-energy ion…
We formulate two methods to facilitate the calculation of perturbative corrections to quantum few-body observables. Both techniques are designed for a numerical realization in combination with any tool that obtains either the entire…
The calculation of electron-phonon (e-ph) coupling from first principles is a topic of great interest in materials science, offering a robust, non-empirical framework to understand and predict a wide range of physical phenomena. While…
We present a many-body $GW$ formalism for quantum subsystems embedded in discrete polarizable environments containing up to several hundred thousand atoms described at a fully ab initio random phase approximation level. Our approach is…
An enhanced static approximation for the electron self energy operator is proposed for efficient calculation of quasiparticle energies. Analysis of the static COHSEX approximation originally proposed by Hedin shows that most of the error…
Various many-body perturbation theory techniques for calculating electron behavior rely on {\it W}, the screened Coulomb interaction. Computing {\it W} requires complete knowledge of the dielectric response of the electronic system, and the…
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…
We investigate the Twisted Bilayer Graphene (TBG) model to obtain an analytic understanding of its energetics and wavefunctions needed for many-body calculations. We provide an approximation scheme which first elucidates why the BM…
An accurate and consistent theory of phonons in metals requires that all long-range Coulomb interactions between charged particles (electrons and ions) be treated on equal footing. So far, all attempts to deal with this non-perturbative…
Ab initio many-body perturbation theory within the $GW$ approximation is a Green's function formalism widely used in the calculation of quasiparticle excitation energies of solids. In what has become an increasingly standard approach,…
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…
New stochastic approaches for the computation of electronic excitations are developed within the many-body perturbation theory. Three approximations to the electronic self-energy are considered: $G_0W_0$, $G_0W_0^tc$, and…
The GW approximation of many-body perturbation theory is an accurate method for computing electron addition and removal energies of molecules and solids. In a canonical implementation, however, its computational cost is $O(N^4)$ in the…
The ability to perform first-principles calculations of electronic and vibrational properties of two-dimensional heterostructures in a field-effect setup is crucial for the understanding and design of next-generation devices. We present…
Electron-phonon coupling is a key interaction that governs diverse physical processes such as carrier transport, superconductivity, and optical absorption. Calculating such interactions from first-principles with methods beyond…
We study the electron-phonon coupling in the C60 fullerene within the first-principles GW approach, focusing on the lowest unoccupied t1u three-fold electronic state which is relevant for the superconducting transition in electron doped…
We report on a multiband microscopic theory of many-exciton complexes in self-assembled quantum dots. The single particle states are obtained by three methods: single-band effective-mass approximation, the multiband $k\cdot p$ method, and…
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…
In this paper, we presented an approximate analytical treatment of the Coulomb plus logarithmic potential using perturbation theory to investigate the mass spectra of bottomonium and charmonium mesons for the low-order quantum states. The…
Accurate predictions of charge excitation energies of molecules in the disordered condensed phase are central to the chemical reactivity, stability, and optoelectronic properties of molecules and critically depend on the specific…
Ab initio GW calculations are a standard method for computing the spectroscopic properties of many materials. The most computationally expensive part in conventional implementations of the method is the generation and summation over the…