Related papers: Electronic structure of semiconductor nanostructur…
We describe an implementation of Hedin's GW approximation for molecules and clusters, the complexity of which scales as O(N^3) with the number of atoms. Our method is guided by two strategies: i) to respect the locality of the underlying…
This report presents three Moving Horizon Estimation (MHE) methods for discrete-time partitioned linear systems, i.e. systems decomposed into coupled subsystems with non-overlapping states. The MHE approach is used due to its capability of…
We present an approach to the DFT+U method (Density Functional Theory + Hubbard model) within which the computational effort for calculation of ground state energies and forces scales linearly with system size. We employ a formulation of…
We report new accurate mesasurements of the mobility of excess electrons in high density Helium gas in extended ranges of temperature $[(26\leq T\leq 77) K ]$ and density $[ (0.05\leq N\leq 12.0) {atoms} \cdot {nm}^{-3}]$ to ascertain the…
Variational quantum eigensolvers fail before optimization begins when strong correlation splits the molecular energy landscape into competing basins and the initial state selects a non-ground-state basin. We introduce a geometry-conditioned…
We present an efficient computational approach to perform real-space electronic structure calculations using an adaptive higher-order finite-element discretization of Kohn-Sham density-functional theory (DFT). To this end, we develop an…
Solving electronic structure problems is considered one of the most promising applications of quantum computing. However, due to limitations imposed by the coherence time of qubits in the Noisy Intermediate Scale Quantum (NISQ) era or the…
In the current era of noisy quantum devices, there is a need for quantum algorithms that are efficient and robust against noise. Towards this end, we introduce the projected cooling algorithm for quantum computation. The projected cooling…
A recent theoretical breakthrough has brought a new tool, called \emph{localization landscape}, to predict the localization regions of vibration modes in complex or disordered systems. Here, we report on the first experiment which measures…
Machine learning techniques are being increasingly used as flexible non-linear fitting and prediction tools in the physical sciences. Fitting functions that exhibit multiple solutions as local minima can be analysed in terms of the…
We introduce a conceptual reformulation of the Mott-Berezinski\u{i} (MB) theory of low-frequency AC conductivity in disordered systems based on localization landscape theory. Instead of assuming uniform localization and fixed hopping…
The location of electrons governs phenomena ranging from chemical bonding and electric polarization to the topological classification of band insulators and the emergence of correlated states in quantum matter. While a prescription exists…
Eigenstates of 2D charged electron-hole complexes in magnetic fields are considered. The operator formalism that allows one to partially separate the center-of-mass motion from internal degrees of freedom is presented. The scheme using…
We derive an automatic procedure for generating a set of highly localized, non-orthogonal orbitals for linear scaling quantum Monte Carlo calculations. We demonstrate the advantage of these orbitals in calculations of the total energy of…
The methods which are actively used for electronic structure calculations of low-lying states of heavy- and superheavy-element compounds are briefly described. The advantages and disadvantages of calculations with the Dirac-Coulomb-Breit…
Localization lengths of the electrons and holes in InGaN/GaN quantum wells have been calculated using numerical solutions of the effective mass Schr\"odinger equation. We have treated the distribution of indium atoms as random and found…
We report on transport in the second Landau level in \emph{in-situ} back-gated two-dimensional electron gases in GaAs/Al$_x$Ga$_{1-x}$As quantum wells. Minimization of gate leakage is the primary heterostructure design consideration.…
For molecules and solids containing heavy elements, accurate electronic structure calculations require accounting not only for electronic correlations but also for relativistic effects. In molecules, relativity can lead to severe changes in…
In this paper we propose a self--consistent approach to the description of temporal dynamics of localized states. This approach is based on exactly solvable quantum mechanical models with multi-well potentials and their propagators. States…
We present a theory of local electric polarization in crystalline solids and apply it to study the case of wurtzite group-III nitrides. We show that a local value of the electric polarization, evaluated at the atomic sites, can be cast in…