Related papers: Simulation of Atomic Layer Deposition with a Quant…

Atomic layer deposition allows for precise control over film thickness and conformality. It is a critical enabler of high aspect ratio structures, such as 3D NAND memory, since its self-limiting behavior enables higher conformality than…

Quantum-chemical simulations are essential for predicting energies of chemical reactions. Accurately solving the many-body Schr\"odinger equation for reagent and product states of most relevant chemical process is, however, unfeasible.…

A family of Variational Quantum Eigensolver (VQE) methods is designed to maximize the resource of existing noisy intermediate-scale quantum (NISQ) devices. However, VQE approaches encounter various difficulties in simulating molecules of…

Computing the electronic structure of molecules with high precision is a central challenge in the field of quantum chemistry. Despite the enormous success of approximate methods, tackling this problem exactly with conventional computers is…

We present the Virtual Quantum Device (VQD) platform, a system based on the QuEST quantum emulator. Through the use of VQDs, non-expert users can emulate specific quantum computers with detailed error models, bespoke gate sets and…

We perform a series of calculations using simulated QPUs, accelerated by the NVIDIA CUDA-Q platform, focusing on a molecular analog of an amine-functionalized metal-organic framework (MOF), a promising class of materials for CO$_2$ capture.…

Electronic applications of carbon nanotubes (CNTs) require the deposition of dielectric films on the tubes while conserving their excellent electronic properties. In our density functional theory study we use the trimethylaluminum (TMA)…

This study investigates the use of Atomic Layer deposition (ALD) to mitigate multipacting phenomena inside superconducting radio frequency (SRF) cavities used in particle accelerators. The unique ALD capability to control the film thickness…

Ab initio molecular dynamics (AIMD) is a valuable technique for studying molecules and materials at finite temperatures where the nuclei evolve on potential energy surfaces obtained from accurate electronic structure calculations. In this…

Conformal Atomic Layer Deposition (ALD) of nanoparticles is an now an established nanofabrication concept employed by many researchers for applications such as creating diffusion barriers, tuning catalysis, or masking a toxic particle core…

We propose an optimization method for the Variational Quantum Eigensolver (VQE) that combines adaptive and physics-inspired ansatz design. Instead of optimizing multiple layers simultaneously, the ansatz is built incrementally from its…

Ab initio electronic excited state calculations are necessary for the quantitative study of photochemical reactions, but their accurate computation on classical computers is plagued by prohibitive scaling. The Variational Quantum Deflation…

The variational quantum eigensolver (VQE) is a hybrid quantum-classical algorithm designed for current and near-term quantum devices. Despite its initial success, there is a lack of understanding involving several of its key aspects. There…

Passivating lithium ion battery electrode surfaces to prevent electrolyte decomposition is critical for battery operations. Recent work on conformal atomic layer deposition (ALD) coating of anodes and cathodes has shown significant…

Atomic Layer Deposition (ALD) is a promising technique for producing Josephson junctions (JJs) with lower defect densities for qubit applications. A key problem with using ALD for JJs is the interfacial layer (IL) that develops underneath…

In studying solidification process by simulations on the atomic scale, the modeling of crystal nucleation or amorphisation requires the construction of interatomic interactions that are able to reproduce the properties of both the solid and…

In this work, we introduce a new qubit mapping strategy for the Variational Quantum Eigensolver (VQE) applied to nuclear shell model calculations, where each Slater determinant (SD) is mapped to a qubit, rather than assigning qubits to…

We present the Quantum Computer Aided Design (QCAD) simulator that targets modeling multi-dimensional quantum devices, particularly silicon multi-quantum dots (QDs) developed for quantum bits (qubits). This finite-element simulator has…

We introduce protocols for designing and manipulating qubits with ultracold alkali atoms in 3D optical lattices. These qubits are formed from two-atom spin superposition states that create a decoherence-free subspace immune to stray…

Tritium permeation into and through materials poses a critical challenge for the development of nuclear fusion reactors. Minimizing tritium permeation is essential for the safe and efficient use of available fuel supplies. In this work, we…