Related papers: Quantitative Molecular Orbital Energies within a $…
The dielectric response function and its inverse are crucial physical quantities in materials science. We propose an accurate and efficient strategy to invert the dielectric function matrix. The GW approximation, a powerful approach to…
Quasiparticle (QP) excitations are extremely important for understanding and predicting charge transfer and transport in molecules, nanostructures and extended systems. Since density functional theory (DFT) within the Kohn-Sham (KS)…
The relative energies of different phases or polymorphs of molecular solids can be small, less than a kiloJoule/mol. Reliable description of such energy differences requires high quality treatment of electron correlations, typically beyond…
We derive analytical expressions for chemical potentials within the random phase approximation (RPA), equivalently the $GW$ energy functional evaluated using non interacting Green's functions ($G_s$). The chemical potential is obtained…
On the basis of first-principles G0W0 calculations we study systematically how the electronic levels of a benzene molecule are renormalized by substrate polarization when physisorbed on different metallic and semiconducting surfaces. The…
Polyatomic molecular ions contain many desirable attributes of a useful quantum system, including rich internal degrees of freedom and highly controllable coupling to the environment. To date, the vast majority of state-specific…
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…
Despite its simplicity, the single-trajectory thawed Gaussian approximation has proven useful for calculating vibrationally resolved electronic spectra of molecules with weakly anharmonic potential energy surfaces. Here, we show that the…
The present work explores quantitative limits to the Single-Active Electron (SAE) approximation, often used to deal with strong-field ionization and subsequent attosecond dynamics. Using a time-dependent multi\-configuration approach,…
In this paper, the ionization and recombination coefficients of dense semiclassical hydrogen plasma on the basis of the effective interaction potential have been investigated. For this goal the Bohr$-$Lindhard method and method phase…
Quantum Phase Estimation (QPE) is a cornerstone algorithm for fault-tolerant quantum computation, especially for electronic structure calculations of chemical systems. To accommodate the diverse characteristics of quantum chemical systems,…
As power systems expand, solving the Unit Commitment Problem (UCP) becomes increasingly challenging due to the dimensional catastrophe, and traditional methods often struggle to balance computational efficiency and solution quality. To…
We test the performance of self-consistent GW and several representative implementations of vertex corrected G0W0 (G0W0{\Gamma}). These approaches are tested on benchmark data sets covering full valence spectra (first ionization potentials…
We report in this paper an implementation of 4-component relativistic Hamiltonian based Equation-of-Motion Coupled-Cluster with singles and doubles (EOM-CCSD) theory for the calculation of ionization potential (IP), electron affinity (EA)…
Results of the first ab initio simulations of InN/GaN multiquantum well (MQW) system are presented. The DFT results confirm the presence of the polarization charge at InN/GaN interfaces, i.e. at polar InN/GaN heterostructures. These results…
The IP-theorem of the Kohn-Sham (KS) density functional theory (DFT) states that the energy of the highest occupied molecular orbital (HOMO) $\epsilon_{HOMO}$ equals the negative of the first ionization potential (IP), thus ascribing a…
In this study, we employ the variational quantum eigensolver algorithm with a multireference unitary coupled cluster ansatz to report the ground state energy of the BeH2 molecule in a geometry where strong correlation effects are…
I review the quantum theory of the electron moving in a random environment. First, the quantum mechanics of individual particles scattered on a random potential is discussed. The quantum-mechanical description is extended to many-body…
In this paper we present a mathematical analysis of the photoelectric effect for one-electron atoms in the framework of non-relativistic QED. We treat photo-ionization as a scattering process where in the remote past an atom in its ground…
We study a partially ionized hydrogen plasma by means of quantum molecular dynamics, which is based on wave packets. We introduce a new model which distinguishes between free and bound electrons. The free electrons are modelled as Gaussian…