Related papers: Quasiparticle self-consistent $GW$ method; a basis…
We report the first quasiparticle calculations of the newly observed wurtzite polymorph of InAs and GaAs. The calculations are performed in the GW approximation using plane waves and pseudopotentials. For comparison we also report the study…
Efficient computer implementations of the GW approximation must approximate a numerically challenging frequency integral; the integral can be performed analytically, but doing so leads to an expensive implementation whose computational cost…
Machine learning applications in the chemical sciences, especially when based on neural networks, critically depend on the availability of large quantities of high quality data. As they provide excellent accuracy for both charged and…
We performed first-principles density functional theory (DFT) and GW calculations to investigate electronic structures of bulk and few-layer PdSe2. We obtained the quasiparticle band structure of bulk PdSe2, and the obtained energy gap…
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…
We present quasiparticle self-consistent GW (QSGW) calculations of semimetallic bulk Bi. We go beyond the conventional QSGW method by including the spin-orbit coupling throughout the self-consistency cycle. This approach improves the…
My dissertation is about the formulation and application of anisotropic hydrodynamics as a successful non-equilibrium hydrodynamics model for studying the QGP. For this purpose, I introduce the basic conformal anisotropic hydrodynamics…
The extrapolation of truncated perturbative series to the large coupling regime is not reliable since the accuracy of the calculations cannot be improved systematically by a finite set of higher order terms. Instead, a nonperturbative…
A new method of approximation scheme with potential application to a general interacting quantum system is presented. The method is non-perturbative, self- consistent, systematically improvable and uniformly applicable for arbitrary…
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…
The Gromov-Wasserstein (GW) framework adapts ideas from optimal transport to allow for the comparison of probability distributions defined on different metric spaces. Scalable computation of GW distances and associated matchings on graphs…
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…
The electronic energy band spectra of the alkali metal chalcogenides M$_2$A (M: Li, Na, K, Rb; A: O, S, Se, Te) have been evaluated within the projector augmented waves (PAW) approach by means of the ABINIT code. The Kohn-Sham…
Transition-metal-based Heusler semiconductors are promising materials for a variety of applications ranging from spintronics to thermoelectricity. Employing the $GW$ approximation within the framework of the FLAPW method, we study the…
We implemented combination of DMFT and $GW$ in its fully self-consistent way, one shot $GW$ approximation, and quasiparticle self-consistent scheme, and studied how well these combined methods perform on H$_2$ molecule as compared to more…
We show that the dynamical Wigner functions for noninteracting fermions and bosons can have complex singularity structures with a number of new solutions accompanying the usual mass-shell dispersion relations. These new shell solutions are…
The GW approximation is a cornerstone of many-body perturbation theory for computing single-particle excitations, yet it fundamentally breaks down in strongly correlated systems where the single-reference picture fails. To overcome this…
We investigate the performance of the GW approximation by comparison to exact results for small model systems. The role of the chemical potentials in Dyson's equation as well as the consequences of numerical resonance broadening are…
The $GW$ approximation has become a method of choice for predicting quasiparticle properties in solids and large molecular systems, owing to its favorable accuracy-cost balance. However, its accuracy is the result of a fortuitous…
Many-body perturbation theory methods, such as the $G_0W_0$ approximation, are able to accurately predict quasiparticle (QP) properties of several classes of materials. However, the calculation of the QP band structure of two-dimensional…