Related papers: A fitting algorithm for optimizing ion implantatio…
This study presents a computational optimisation framework of a hip implant through the development of a functionally graded biomimetic lattice structure, whose design was structurally optimised to limit stress shielding. The optimisation…
Due to its efficiency and reasonable accuracy, density functional theory is one of the most widely used electronic structure theories in condensed matter physics, materials physics, and quantum chemistry. The accuracy and efficiency of a…
Density matrix embedding theory (DMET) is a powerful quantum embedding method for solving strongly correlated quantum systems. Theoretically, the performance of a quantum embedding method should be limited by the computational cost of the…
Scalable realizations of quantum network technologies utilizing the nitrogen vacancy center in diamond require creation of optically coherent NV centers in close proximity to a surface for coupling to optical structures. We create single NV…
A general procedure for the optimization of atomic density-fitting basis functions is designed with the balance between accuracy and numerical stability in mind. Given one-electron wavefunctions and energies, weights are assigned to the…
Influence maximization (IM) is the problem of finding a seed vertex set that maximizes the expected number of vertices influenced under a given diffusion model. Due to the NP-Hardness of finding an optimal seed set, approximation algorithms…
Colour centre ensembles in diamond have been the subject of intensive investigation for many applications including single photon sources for quantum communication, quantum computation with optical inputs and outputs, and magnetic field…
In this work we investigate a combination of classical PDE constrained optimization methods and a rounding strategy based on shape optimization for the identification of interfaces. The goal is to identify radioactive regions in a…
In this paper, we investigate the energy minimization model of the ensemble Kohn-Sham density functional theory for metallic systems, in which a pseudo-eigenvalue matrix and a general smearing approach are involved. We study the invariance…
We describe a technique for fabricating micro- and nano-structures incorporating fluorescent defects in diamond with a positional accuracy in the hundreds of nanometers. Using confocal fluorescence microscopy and focused ion beam (FIB)…
Variational quantum algorithms provide a direct, physics-based approach to protein structure prediction, but their accuracy is limited by the coarse resolution of the energy landscapes generated on current noisy devices. We propose a hybrid…
Atomic-size spin defects in solids are unique quantum systems. Most applications require nanometer positioning accuracy, which is typically achieved by low energy ion implantation. So far, a drawback of this technique is the significant…
In this paper, we introduce a density-based topology optimization framework to design porous electrodes for maximum energy storage. We simulate the full cell with a model that incorporates electronic potential, ionic potential, and…
We introduce a machine learning method in which energy solutions from the Schrodinger equation are predicted using symmetry adapted atomic orbitals features and a graph neural-network architecture. \textsc{OrbNet} is shown to outperform…
This paper presents a strategy for efficient quantum circuit design for density estimation. The strategy is based on a quantum-inspired algorithm for density estimation and a circuit optimisation routine based on memetic algorithms. The…
To efficiently align the creation of defect center with photonics structure in nanoscale precision is one of the outstanding challenges for realizing high-performance photonic devices and the application in quantum technology such as…
A new scheme for constructing approximate effective electron potentials within density-functional theory is proposed. The scheme consists of calculating the effective potential for a series of reference systems, and then using these…
A new, efficient, algorithmic approach to create illumination configurations for laser driven high energy density physics experiments is proposed. The method is applied to a polar direct drive solid target experiment at the National…
Single ion implantation using focused ion beam systems enables high spatial resolution and maskless doping for rapid and scalable engineering of materials for quantum technologies, particularly qubits and colour centres in solid-state…
Molecular dynamics (MD) simulations were performed to study the formation process of nanopores in a suspended graphene sheet irradiated by using energetic ions though a mask. By controlling the ion parameters including mass, energy and…