Related papers: Quantum-Atomic-Continuum-Coupled Model for Mechani…
A three-dimensional simulation model is proposed here to study the erosive wear of structure caused by solid particles, which accounts for the accumulation of surface deformation and degradation during the erosion process. Although there…
A topological $\theta$-term in gauge theories, including quantum chromodynamics in 3+1 dimensions, gives rise to a sign problem that makes classical Monte Carlo simulations impractical. Quantum simulations are not subject to such sign…
We investigate quantum effects in the mechanical properties of elastic beams on the nanoscale. Transverse quantum and thermal fluctuations and the nonlinear excitation energies are calculated for beams compressed in longitudinal direction.…
Model-free data-driven computational mechanics replaces phenomenological constitutive functions by numerical simulations based on data sets of representative samples in stress-strain space. The distance of strain and stress pairs from the…
Quantum effects of plasmonic phenomena have been explored through ab-initio studies, but only for exceedingly small metallic nanostructures, leaving most experimentally relevant structures too large to handle. We propose instead an…
We demonstrate the use of the Variational Quantum Eigensolver (VQE) to simulate solid state crystalline materials. We adapt the Unitary Coupled Cluster ansatz to periodic boundary conditions in real space and momentum space representations…
Theoretical concepts in condensed matter physics are typically verified and also developed by exploiting computer simulations mostly in simple models. Predictions based on these usually isotropic models are often at odds with measurement…
Ultrafast chemical reactions are difficult to simulate because they involve entangled, many-body wavefunctions whose computational complexity grows rapidly with molecular size. In photochemistry, the breakdown of the Born-Oppenheimer…
Three-dimensional N-vector spin models may define universality classes for such diverse phenomena as i) the superfluid transition in liquid helium (currently investigated in the micro-gravity environment of the Space Shuttle) and ii) the…
Magnetic molecules, modelled as finite-size spin systems, are test-beds for quantum phenomena and could constitute key elements in future spintronics devices, long-lasting nanoscale memories or noise-resilient quantum computing platforms.…
Quantum Nanomechanics is the emerging field which pertains to the mechanical behavior of nanoscale systems in the quantum domain. Unlike the conventional studies of vibration of molecules and phonons in solids, quantum nanomechanics is…
Quantum mechanics permits certain kinds of non-local effects. This paper demonstrates how these can be used for distributed computation with minimal communication between various processors. The problem considered is that of estimating the…
In transitions between different environmental settings, a molecular system inevitably undergoes a range of detectable changes, and the ability to accurately simulate such responses, e.g., in the form of shifts to molecular energies,…
Quantum simulators could provide an alternative to numerical simulations for understanding minimal models of condensed matter systems in a controlled way. Typically, cold atom systems are used to simulate e.g. Hubbard models. In this paper,…
Despite the rapid and significant advancements in deep learning for Quantitative Structure-Activity Relationship (QSAR) models, the challenge of learning robust molecular representations that effectively generalize in real-world scenarios…
We present high-precision quantum computing simulations of three-body atoms (He, H$^-$) and molecules (H$_2^+$, HD$^+$), the latter being studied beyond the Born-Oppenheimer approximation. The Non-Iterative Disentangled Unitary Coupled…
Quantum embedding theories are promising approaches to investigate strongly-correlated electronic states of active regions of large-scale molecular or condensed systems. Notable examples are spin defects in semiconductors and insulators. We…
Theoretical models for the liquid-vapor and metal-nonmetal transitions of alkali fluids are investigated. Mean-field models are considered first but shown to be inadequate. An alternate approach is then studied in which each statistical…
We digitally simulate quantum many-body dynamics in emergent curved backgrounds using 80 superconducting qubits on IBM Heron processors. By engineering spatially varying couplings in the spin-$\frac12$ XXZ chain, consistent with the…
Computational physics is an important tool for analysing, verifying, and -- at times -- replacing physical experiments. Nevertheless, simulating quantum systems and analysing quantum data has so far resisted an efficient classical treatment…