Related papers: Efficient electronic structure calculations for ex…
Quantum computing has shown great potential in various quantum chemical applications such as drug discovery, material design, and catalyst optimization. Although significant progress has been made in quantum simulation of simple molecules,…
Strongly interacting electrons in layered materials give rise to a plethora of emergent phenomena, such as unconventional superconductivity. heavy fermions, and spin textures with non-trivial topology. Similar effects can also be observed…
Quantum Monte Carlo (QMC) is an advanced simulation methodology for studies of manybody quantum systems. In this review, we focus on the electronic structure QMC, i.e., methods relevant for systems described by the electron-ion…
In this paper, we propose a parallel optimization method for electronic structure calculations based on a single orbital-updating approximation. It is shown by our numerical experiments that the method is efficient and reliable for atomic…
Quantum computers have the potential to advance material design and drug discovery by performing costly electronic structure calculations. A critical aspect of this application requires optimizing the limited resources of the quantum…
Multi-million atom simulations are performed to study stacking-angle ($\theta$) dependent strain profiles, electronic structure, and polarization-resolved optical modes from [110]-tilted quantum dot stacks (QDSs). Our calculations reveal…
This paper advocates for an innovative approach designed for estimating optoelectronic properties of quantum structures utilizing Tight-Binding (TB) theory. Predicated on the comparative analysis between estimated and actual properties, the…
In this tutorial-style review we discuss basic concepts of coupled cluster theory and recent developments that increase its computational efficiency for calculations of molecules, solids and materials in general. We will touch upon the…
A method for the calculation of the electronic structure of pyramidal self-assembled InAs/GaAs quantum dots is presented. The method is based on exploiting the exact $\bar{C}_{4}$ symmetry of the 8-band $k\cdot p$ Hamiltonian with the…
Immense interest in quantum computing has prompted development of electronic structure methods that are suitable for quantum hardware. However, the slow pace at which quantum hardware progresses, forces researchers to implement their ideas…
Quantum dots are nanoscopic systems, where carriers are confined in all three spatial directions. Such nanoscopic systems are suitable for fundamental studies of quantum mechanics and are candidates for applications such as quantum…
We present a high-accuracy procedure for electronic structure calculations of strongly correlated materials. To address limitations in current electronic structure methods, we employ density functional theory in combination with the…
Electrostatic confinement in semiconductors provides a flexible platform for the emulation of interacting electrons in a two-dimensional lattice, including in the presence of gauge fields. This combination offers the potential to realize a…
Quantum dot (QD) lay-outs are becoming more complex as the technology is being applied to more complex multi-QD structures. This increase in complexity requires improved capacitance modeling both for design and accurate interpretation of QD…
Quantum materials are driving a technology revolution in sensing, communication, and computing, while simultaneously testing many core theories of the past century. Materials such as topological insulators, complex oxides, quantum dots,…
The Coupled Cluster (CC) method is used to compute the electronic correlation energy in atoms and molecules and often leads to highly accurate results. However, due to its single-reference nature, standard CC in its projected form fails to…
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…
Recent advances in nanotechnology have enabled researchers to manipulate small collections of quantum mechanical objects with unprecedented accuracy. In semiconductor quantum dot qubits, this manipulation requires controlling the dot…
We present a comprehensive first-principles study of the electronic structure of 51 semiconducting monolayer transition metal dichalcogenides and -oxides in the 2H and 1T hexagonal phases. The quasiparticle (QP) band structures with…
Using single-particle pseudopotential and many-particle configuration interaction methods, we compare various physical quantities of (In,Ga)As/GaAs quantum dot molecules (QDMs) made of dissimilar dots (heteropolar QDMs) with QDMs made of…