Related papers: First-principles calculation of electronic excitat…
The GW self-energy method has long been recognized as the gold standard for quasiparticle (QP) calculations of solids in spite of the fact that the neglect of vertex corrections and the use of a DFT starting point lacks rigorous…
The random phase approximation (RPA) systematically overestimates the magnitude of the correlation energy and generally underestimates cohesive energies. This originates in part from the complete lack of exchange terms, which would…
We give a detailed description of a recently proposed first principles approach to the electronic structure of strongly correlated materials. The method combines the GW approximation with dynamical mean field theory. It is designed to…
In order to consistently explain controversial experimental results on superconducting states observed by different probes in typical iron-based superconductors, we construct a realistic multi-band $\pm s$-wave pairing model by combining…
Quasiparticle - a key concept to describe interacting particles - characterizes electron-electron interaction in metals (Fermi liquid) and electron pairing in superconductors. While this concept essentially relies on the simplification of…
We present SPARC-atomSFE, a spectral finite-element package for accurate and efficient atomic structure calculations within the framework of Kohn-Sham density functional theory. The package supports both all-electron and norm conserving…
The combination of Maxwell and X-ray Bloch equations forms an appropriate framework to describe ultrafast time-resolved X-ray experiments on attosecond time scale in crystalline solids. However, broadband experiments such as X-ray…
We propose a simple additive approach to simulate X-ray photoelectron spectra (XPS) of macromolecules based on the $GW$ method. Single-shot $GW$ ($G_0W_0$) is a promising technique to compute accurate core-electron binding energies (BEs).…
In this work we present a theoretical study of EELS (electron-energy-loss spectroscopy) experiments on the ${\rm C}_{60}$ molecule. Our treatment of the problem is based on the simple two-fluid model originally proposed for the description…
First principles calculations based on many-electron perturbation theory methods, such as the \textit{ab initio} GW and GW plus Bethe-Salpeter equation (GW-BSE) approach, are reliable ways to predict quasiparticle and optical properties of…
Collective electronic excitations at metal surfaces are well known to play a key role in a wide spectrum of science, ranging from physics and materials science to biology. Here we focus on a theoretical description of the many-body…
Electronic structure calculations for solids based on many-electron wavefunctions have been hampered by the argument that for large electron numbers wavefunctions are not a legitimate scientific concept, because they face an exponential…
In this paper, we consider a pressure-velocity formulation of the heterogeneous wave equation and employ the constraint energy minimizing generalized multiscale finite element method (CEM-GMsFEM) to solve this problem. The proposed method…
Optically active spin defects in solids are promising platforms for quantum technologies. Here, we present a first-principles framework to investigate intersystem crossing processes, which represent crucial steps in the optical…
We present a computational protocol, based on density matrix perturbation theory, to obtain non-adiabatic, frequency-dependent electron-phonon self-energies for molecules and solids. Our approach enables the evaluation of electron-phonon…
This thesis is devoted to a rigorous study of interacting quantum gases. The main objects of interest are the closely related concepts of excitation spectrum and quasiparticles. The immediate motivation of this work is to propose a spectral…
While the periodic equation-of-motion coupled-cluster (EOM-CC) method promises systematic improvement of electronic band gap calculations in solids, its practical application at the singles and doubles level (EOM-CCSD) is hindered by severe…
Using quasiparticle self-consistent $GW$ calculations, we re-examined the electronic structure of Sr$_2$RuO$_4$ and SrRuO$_3$. Our calculations show that the correlation effects beyond the conventional LDA (local density approximation) and…
We report on the importance of GW self-energy corrections for the electronic structure of light actinides in the weak-to-intermediate coupling regime. Our study is based on calculations of the band structure and total density of states of…
The quasi-static code WAKE [P. Mora and T. Antonsen, Phys. Plasmas {\bf 4}, 217(1997)] is upgraded to model the propagation of an ultra-relativistic charged particle beam through a warm background plasma in plasma wakefield acceleration.…