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In traditional phase-field modeling of multiphase materials, a significant challenge arises from the non-local nature of fracture energy regularization, where interfacial toughness is inherently coupled with the properties of the…
Despite the recent progress in quantum computational algorithms for chemistry, there is a dearth of quantum computational simulations focused on material science applications, especially for the energy sector, where next generation sorbing…
A major application for atomic ensembles consists of a quantum memory for light, in which an optical state can be reversibly converted to a collective atomic excitation on demand. There exists a well-known fundamental bound on the storage…
Laser cooling of rare-earth doped solids has been demonstrated across a wide range of material platforms, inspiring the development of simple phenomenological models such as the four-level model to elucidate the universal properties of…
In this work we explore the application of deep neural networks to the optimization of atomic layer deposition processes based on thickness values obtained at different points of an ALD reactor. We introduce a dataset designed to train…
Accurate three dimensional reconstructions of atomic positions, and full quantification of the information contained in atom probe tomography data relies on understanding the physical processes taking place during field evaporation of atoms…
Simulating long-term mass diffusion kinetics with atomic precision is important to predict chemical and mechanical properties of alloys over time scales of engineering interest in applications, including (but not limited to) alloy heat…
The decay of an excited atom in the presence of a medium that both scatters and absorbs radiation is studied with the help of a quantum-electrodynamical model. The medium is represented by a half space filled with a randomly distributed set…
We have used the Path Integral Monte Carlo method to simulate a monolayer of molecular hydrogen on graphite above 1/3 submonolayer coverage. We find that at low temperature and as the coverage increases the system undergoes a series of…
We report an algorithm, based on quantum optics formulation, where a coherent state is used as the elementary quantum resource for the image representation. We provide an architecture with constituent optical elements in linear order with…
Selected theoretical developments in modeling of deposition of submicrometer size (submicron) particles on solid surfaces, with and without surface diffusion, of interest in colloid, polymer, and certain biological systems, are surveyed. We…
A topology optimization approach for designing large deformation contact-aided shape morphing compliant mechanisms is presented. Such mechanisms can be used in varying operating conditions. Design domains are described by regular hexagonal…
Time-resolved atom interferometry, as employed in applications such as gravitational wave detection and searches for ultra-light dark matter, requires precise control over systematic effects. In this work, we investigate phase noise arising…
In this paper we study, in the time domain, the interaction between localized surface plasmons and photons in arbitrarily shaped metal nanoparticles, by using the Hopfield approach to quantize the plasmon modes, where the electron…
We propose a super-resolution quantum lithography scheme based on coherent population trapping in lambda-type atoms coupled to temporally-cascaded standing-wave driving fields. By realizing effective multiplication of optical intensity…
We performed a least-square fit analysis to reproduce the elastic angular distributions for $\alpha$ scattering on various nuclei form $^{12}$C to $^{208}$Pb for incident energies in the range 18 - 70 MeV using a velocity-dependent optical…
A dense cloud of atoms with randomly changing positions exhibits coherent and incoherent scattering. We show that an atomic cloud of subwavelength dimensions can be modeled as a single scatterer where both coherent and incoherent components…
We describe an efficient quantum embedding framework for realistic ab initio density matrix embedding (DMET) calculations in solids. We discuss in detail the choice of orbitals and mapping to a lattice, treatment of the virtual space and…
Molecular dynamics (MD) has long been the de facto choice for simulating complex atomistic systems from first principles. Recently deep learning models become a popular way to accelerate MD. Notwithstanding, existing models depend on…
Real-space refinement of atomic models in macromolecular crystallography or in cryo electron microscopy fits a model to a map obtained experimentally. This requires generating model maps of a limited resolution which moreover may vary from…