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While the structural dynamics of chromophores are of interest for a range of applications, it is experimentally very challenging to resolve the underlying microscopic mechanisms. Glassy dynamics are also challenging for atomistic…
We characterized the structural and dynamical properties of the quasi-liquid layer (QLL) at the surface of ice by molecular dynamics simulations with a thermodynamically consistent water model. Our simulations show that for three low-index…
The transition of a fluid to a rigid glass upon cooling is a common route of transformation from liquid to solid that embodies the most poorly understood features of both phases1,2,3. From the liquid perspective, the puzzle is to understand…
In recent years, machine learning (ML) has gained significant popularity in the field of chemical informatics and electronic structure theory. These techniques often require researchers to engineer abstract "features" that encode chemical…
We outline a strategy to compute deeply inelastic scattering structure functions using a hybrid quantum computer. Our approach takes advantage of the representation of the fermion determinant in the QCD path integral as a quantum mechanical…
In the three-dimensional Heisenberg spin glass in a random field we study the properties of the inherent structures that are obtained by an instantaneous cooling from infinite temperature. For not too large field the density of states…
Computational studies of supercooled liquids often focus on various analyses of their "underlying inherent states" --- the glassy configurations at zero temperature obtained by an infinitely-fast (instantaneous) quench from equilibrium…
Our understanding of supercooled liquids and glasses has lagged significantly behind that of simple liquids and crystalline solids. This is in part due to the many possibly relevant degrees of freedom that are present due to the disorder…
The elementary excitations in metallic glasses (MGs), i.e., $\beta$ processes that involve hopping between nearby sub-basins, underlie many unusual properties of the amorphous alloys. A high-efficacy prediction of the propensity for those…
Using a well defined soft model glass in the framework of Molecular Dynamics simulations, the inherent structures are probed by means of a recently developed deformation protocol that aims to capture the Dynamical Heterogeneities (DH), as…
Evidence of both fractional and integer quantum hall effects (QHE) in three dimensional bulk replica opal (250nm diameter) structures of non-crystalline carbon are presented. In a remarkably soft quantum limit of ~ 40K temperature and about…
We explore the relationship between a machine-learned structural quantity (softness) and excess entropy in simulations of supercooled liquids. Excess entropy is known to scale well the dynamical properties of liquids, but this…
We explore the structural signatures of excitations in amorphous materials with the atomic cluster expansion (ACE), a universal and complete linear basis of descriptors of the atomic environment. Body-orderd linear classifiers are…
Using heterogeneous-elasticity theory (HET) and a generalisation of HET theory (GHET), obtained by applying a newly developed procedure for obtaining the continuum limit of the glass's Hessian, we investigate the nature of vibrational…
In the context of ultracold atoms in multimode optical cavities, the appearance of a quantum-critical glass phase of atomic spins has been predicted recently. Due to the long-range nature of the cavity-mediated interactions, but also the…
Understanding glass formation by quenching remains a challenge in soft condensed matter physics. Recent numerical studies on steepest descent dynamics, which is one of the simplest models of quenching, revealed that quenched liquids undergo…
Recent literature indicates that attractive interactions between particles of a dense liquid play a secondary role in determining its bulk mechanical properties. Here we show that, in contrast with their apparent unimportance to the bulk…
Modeling inorganic glasses requires an accurate representation of interatomic interactions, large system sizes to allow for intermediate-range structural order, and slow quenching rates to eliminate kinetically trapped structural motifs.…
The plasticity of amorphous solids undergoing shear is characterized by quasi-localized rearrangements of particles. While many models of plasticity exist, the precise relationship between plastic dynamics and the structure of a particle's…
The homogeneous electron gas is a cornerstone of quantum condensed matter physics, providing the foundation for developing density functional theory and understanding electronic phases in semiconductors. However, theoretical understanding…