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We present density functional theory calculations of phosphorus dopants in bulk silicon and of several properties relating to their use as spin qubits for quantum computation. Rather than a mixed pseudopotential or a Heitler-London…
The effects of lattice distortion and chemical disorder on charge transport properties of two-terminal zigzag phosphorene nanoribbons (zPNRs), which shows resonant tunneling behavior under an electrical applied bias, are studied. Our…
We present two protocols for constructing quantum processor nodes in randomly doped rare-earth-ion crystals and analyze their properties. By varying the doping concentration and the accessible laser tunability, the processor nodes can…
Machine learning interatomic potentials (ML-IAPs) enable quantum-accurate, classical molecular dynamics simulations of large systems, beyond reach of density functional theory (DFT). Yet, their efficiency and ability to predict systems…
We present a diagrammatic real-time approach to adiabatic pumping of electrons through interacting quantum dots. Performing a systematic perturbation expansion in the tunnel-coupling strength, we compute the charge pumped through a…
The triple heterojunction TFET has been originally proposed to resolve TFET's low ON-current challenge. The carrier transport in such devices is complicated due to the presence of quantum wells and strong scattering. Hence, the full band…
The formation of quantum computer test structures in silicon by ion implantation enables the characterization of spin readout mechanisms with ensembles of dopant atoms and the development of single atom devices. We briefly review recent…
Properties of transition metal (TM) doped single wall (8,0) SiC nanotube is investigated using first principles density functional theory as implemented within quantum espresso code. The properties studied are electronic, optical, and…
Scaling of quantum gates remains a central challenge in quantum information science. Ultrafast gates based on spin-dependent kicks provide a promising approach for trapped-ion systems. However, these gates require laser pulses with both…
Three-dimensional integration technologies such as flip-chip bonding are a key prerequisite to realize large-scale superconducting quantum processors. Modular architectures, in which circuit elements are spread over multiple chips, can…
Based on our earlier works [Phys. Rev. B 75, 195127 (2007) & J. Chem. Phys. 128, 234703 (2008)], we propose a formally exact and numerically convenient approach to simulate time-dependent quantum transport from first-principles. The…
Solid-state ionic conduction is a key enabler of electrochemical energy storage and conversion. The mechanistic connections between material processing, defect chemistry, transport dynamics, and practical performance are of considerable…
We propose a quantum science platform utilizing the dipole-dipole coupling between donor-acceptor pairs (DAPs) in wide bandgap semiconductors to realize optically controllable, long-range interactions between defects in the solid state. We…
Quantum processors based on linear arrays of trapped ions have achieved exceptional performance, but scaling to large qubit numbers requires realizing two-dimensional ion arrays as envisioned in the quantum charge-coupled device (QCCD)…
Using a perturbative treatment, we quantify the influence of non-adiabatic leakage and system dissipation on the transfer fidelity of a stimulated Raman adiabatic passage (STIRAP) process. We find that, optimizing transfer time rather than…
State preparation plays a pivotal role in numerous quantum algorithms, including quantum phase estimation. This paper extends and benchmarks counterdiabatic driving protocols across three one-dimensional spin systems characterized by phase…
We propose a new scalable architecture for trapped ion quantum computing that combines optical tweezers delivering qubit state-dependent local potentials with oscillating electric fields. Since the electric field allows for long-range…
Introducing an isolated intermediate band (IB) into a wide band gap semiconductor can potentially improve the optical absorption of the material beyond the Shockley-Queisser limitation for solar cells. Here, we present a systematic study of…
We investigate a simple and robust scheme for choosing the phases of adiabatic electronic states smoothly (as a function of geometry) so as to maximize the performance of ab initio non-adiabatic dynamics methods. Our approach is based upon…
Quantum computer is extensively used in solving financial problems. Quantum amplitude estimation, an algorithm that aims to estimate the amplitude of a given quantum state, can be utilized to determine the expectation value of bonds as the…