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Dense arrays of semiconductor quantum dots are currently employed in highly efficient quantum dot lasers for data communications and other applications. Traditionally, the electronic properties of such quantum nanostructures have been…
Dielectric structures composed of many inclusions that manipulate light in ways the bulk materials cannot are commonly seen in the field of metamaterials. In these structures, each inclusion depends on a set of parameters such as location…
We present an embedding scheme for periodic systems that facilitates the treatment of the physically important part (here the unit cell) with advanced electronic-structure methods, that are computationally too expensive for periodic…
Electromagnetic scattering and absorption by material particles is a fundamental physical problem with a broad range of applications, going from laboratory experiments, biology and material sciences, all the way up to environmental studies…
Immersed finite element methods provide a convenient analysis framework for problems involving geometrically complex domains, such as those found in topology optimization and microstructures for engineered materials. However, their…
Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the…
We present an implementation of the self-energy embedding theory (SEET) for periodic systems and provide a fully self-consistent embedding solution for a simple realistic periodic problem - 1D crystalline hydrogen - that displays many of…
One of the primary challenges in quantum chemistry is the accurate modeling of strong electron correlation. While multireference methods effectively capture such correlation, their steep scaling with system size prohibits their application…
In this work we present a novel computational method for embedding arbitrary curved one-dimensional (1D) fibers into three-dimensional (3D) solid volumes, as e.g. in fiber-reinforced materials. The fibers are explicitly modeled with highly…
A novel approach to electronic correlations and magnetism of crystals based on realistic electronic structure calculations is reviewed. In its simplest form it is a combination of the ``local density approximation'' (LDA) and the dynamical…
Recent high resolution Compton scattering experiments clearly reveal that there are fundamental limitations to the conventional local density approximation (LDA) based description of the ground state electron momentum density (EMD) in…
Reconstruction of a quantum state is of prime importance for quantum-information science. Specifically, means of efficient determination of a state of atoms of room-temperature vapor may enable applications in quantum computations and…
We have applied the Finite Element Method to the self-consistent electronic structure calculations of molecules and solids for the first time. In this approach all the calculations are performed in "real space" and the use of non-uniform…
Quantum computing has emerged as a promising platform for simulating strongly correlated systems in chemistry, for which the standard quantum chemistry methods are either qualitatively inaccurate or too expensive. However, due to the…
Entanglement related properties work as nice fingerprint of the quantum many-body wave function. However, those of fermionic models are hard to evaluate in standard numerical methods because they suffer from finite size effects. We show…
The ground state energy of a many-electron system can be approximated by an variational approach in which the total energy of the system is minimized with respect to one and two-body reduced density matrices (RDM) instead of many-electron…
The technique of density matrix equation (DME) for a small system interacting with a bath is explained in detail. Special attention is given to the nonsecular DME that is needed in the vicinity of overdamped tunnelling resonances in…
Over many years, computational simulations based on Density Functional Theory (DFT) have been used extensively to study many different materials at the atomic scale. However, its application is restricted by system size, leaving a number of…
Considering the increasing number of experimental results in the manufacturing process of quantum dots with different geometries, and the fact that most numerical methods that can be used to investigate quantum dots with non-trivial…
We investigate fully self-consistent multiscale quantum-classical algorithms on current generation superconducting quantum computers, in a unified approach to tackle the correlated electronic structure of large systems in both quantum…