Related papers: Yambo: an \textit{ab initio} tool for excited stat…
We propose a new method of calculating electronically excited states that combines a density functional theory (DFT) based ground state calculation with a linear response treatment that employs approximations used in the time-dependent…
Calculations of excited states in Green's function formalism often invoke the diagonal approximation, in which the quasiparticle states are taken from a mean-field calculation. Here, we extend the stochastic approaches applied in the…
Computing excitation spectra of quantum many-body systems is a promising avenue to demonstrate the practical utility of current noisy quantum devices, especially as we move toward the ``megaquop'' regime. For this task, here we introduce a…
Based on the previously reported tight-binding model fitted to the LDA+U band calculation, optical conductivity of the prototypical Kondo insulator YbB$_{12}$ is calculated theoretically. Many-body effects are taken into account by the…
The GW Approximation is an ab initio approach to calculating electronic structure which avoids using the Local Density (LDA) Approximation, the Generalized Gradient (GGA) Approximation, or similar density functionals. It goes beyond the…
Estimating physical properties of quantum states from measurements is one of the most fundamental tasks in quantum science. In this work, we identify conditions on states under which it is possible to infer the expectation values of all…
The knowledge of the local electronic structure of heterogeneous solid materials is crucial for understanding their electronic, magnetic, transport, optical, and other properties. VASP, one of the mostly used packages for density-functional…
An effective method for the quantitative description of the electronic excited states of polyatomic systems is developed by using computer technology. The proposed method allows calculating various properties of matter at the atomic level…
Electronic excitations and optical spectra of $CdF_{2}$ are calculated up to ultraviolet employing state-of-the-art techniques based on density functional theory and many-body perturbation theory. The GW scheme proposed by Hedin has been…
Although the GW approximation is recognized as one of the most accurate theories for predicting materials excited states properties, scaling up conventional GW calculations for large systems remains a major challenge. We present a powerful…
We have developed a new type of self-consistent scheme within the $GW$ approximation, which we call quasiparticle self-consistent $GW$ (QS$GW$). We have shown that QS$GW$ rather well describes energy bands for a wide-range of materials,…
We report extensive calculations of the imaginary part of the electron self-energy in the vicinity of the (100) and (111) surfaces of Cu. The quasiparticle self-energy is computed by going beyond a free-electron description of the metal…
Ab initio electronic structure calculations of two-dimensional layered structures are typically performed using codes that were developed for three-dimensional structures, which are periodic in all three directions. The introduction of a…
Quasiparticle excitation energies and optical properties of TiO$_{2}$ in the rutile and anatase structures are calculated using many-body perturbation theory methods. Calculations are performed for a frozen crystal lattice; electron-phonon…
In this article it is introduced a theoretical model made in order to perform calculations of the quantum heat of a body that could be acquired or delivered during a thermal transformation of its quantum states. Here the model is mainly…
We propose a new method for calculating total energies of systems of interacting electrons, which requires little more computational resources than standard density-functional theories. The total energy is calculated within the framework of…
In this work we focus on a recently introduced method [1] to construct the external potential $v$ that, for a given initial state, produces a prescribed time-dependent density in an interacting quantum many-body system. We show how this…
The emerging field of strongly coupled light-matter systems has drawn significant attention in recent years due to the prospect of altering physical and chemical properties of molecules and materials. Because this emerging field draws on…
We propose a method to probe the local density of states (LDOS) of atomic systems that provides both spatial and energy resolution. The method combines atomic and tunneling techniques to supply a simple, yet quantitative and operational,…
Quantum computers hold promise to enable efficient simulations of the properties of molecules and materials; however, at present they only permit ab initio calculations of a few atoms, due to a limited number of qubits. In order to harness…