Related papers: Quantum Simulations for Carbon Capture on Metal-Or…
Quantum computing presents a promising path toward precise quantum chemical simulations, particularly for systems that challenge classical methods. This work investigates the performance of the Variational Quantum Eigensolver (VQE) in…
Thermal batteries based on a reversible adsorption-desorption of a working fluid rather than the conventional vapor compression is a promising alternative to exploit waste thermal energy for heat reallocation. In this context, there is an…
Harnessing modern parallel computing resources to achieve complex multi-physics simulations is a daunting task. The Multiphysics Object Oriented Simulation Environment (MOOSE) aims to enable such development by providing simplified…
Molecular magneto-optical traps (MOTs) typically capture orders of magnitude fewer particles than their atomic counterparts due in part to their significantly lower capture velocities. Here, we employ a Stochastic Schr\"odinger Equation…
Hydrogen production as a clean, sustainable replacement for fossil fuels is gathering pace. Doubling the capacity of Paris-CDG airport has been halted, even with the upcoming Olympic Games, until hydrogen powered planes can be used. It is…
Orbital-free density functional theory (OF-DFT) is a promising method for large-scale quantum mechanics simulation as it provides a good balance of accuracy and computational cost. Its applicability to large-scale simulations has been aided…
Quantum computers show potential for achieving computational advantage over classical computers, with many candidate applications in combinatorial optimisation. We present an application level benchmarking framework for near-term quantum…
The study and prediction of chemical reactivity is one of the most important application areas of molecular quantum chemistry. Large-scale, fully error-tolerant quantum computers could provide exact or near-exact solutions to the underlying…
Recently, the dynamics simulation of light-harvesting complexes as an open quantum system, in the weak and strong coupling regimes, has received much attention. In this paper, we investigate a digital quantum simulation approach of the…
We envision an autonomous sorbent materials foundry (SMF) for rapidly evaluating materials for direct air capture of carbon dioxide (CO2), specifically targeting novel metal organic framework materials. Our proposed SMF is hierarchical,…
We introduce a Gaussian approximation potential (GAP) for atomistic simulations of liquid and amorphous elemental carbon. Based on a machine-learning representation of the density-functional theory (DFT) potential-energy surface, such…
We use density functional theory (DFT) with the generalized gradient approximation (GGA) and our first-principles extrapolation method for accurate chemisorption energies {[Mason {\em et al.}, Phys. Rev. B {\bf 69}, 161401R (2004)]} to…
Quantum chemistry applications on quantum computers currently rely heavily on the variational quantum eigensolver (VQE) algorithm. This hybrid quantum-classical algorithm aims at finding ground state solutions of molecular systems based on…
Quantum harmonic oscillators, or qumodes, provide a promising and versatile framework for quantum computing. Unlike qubits, which are limited to two discrete levels, qumodes have an infinite-dimensional Hilbert space, making them…
Near-term quantum computers will be limited in the number of qubits on which they can process information as well as the depth of the circuits that they can coherently carry out. To-date, experimental demonstrations of algorithms such as…
Computational decarbonization aims to reduce carbon emissions in computing and societal systems such as data centers, transportation, and built environments. This requires accurate, fine-grained carbon intensity forecasts, yet existing…
Spin-crossover (SCO) metal-organic frameworks (MOFs) hold great promise for sensing, spintronics, and gas-related applications, however, only a small number of SCO-active examples are known among the thousands of MOFs already synthesized.…
Carbon fiber composite can be a potential candidate for replacing metal-based battery enclosures of current electric vehicles (E.V.s) owing to its better strength-to-weight ratio and corrosion resistance. However, the strength of carbon…
Noncollinear (NC) magnetism and spin-orbit coupling (SOC) are indispensable for predictive ab initio materials simulations with pronounced relativistic effects and magnetic frustration, yet they significantly increase the cost of…
Carbon capture and storage (CCS) technology has been applied successfully in recent decades to reduce carbon emissions and alleviate global warming. In this regard, shale reservoirs present tremendous potential for carbon dioxide (CO2)…