Related papers: Dynasor 2: From Simulation to Experiment Through C…
Perturbative treatments of the lattice dynamics are widely successful for many crystalline materials, their applicability is, however, limited for strongly anharmonic systems, metastable crystal structures and liquids. The full dynamics of…
Modern X-ray spectroscopy has proven itself as a robust tool for probing the electronic structure of atoms in complex environments. Despite working on energy scales that are much larger than those corresponding to nuclear motions, taking…
Correlation testing provides a quick method of discriminating amongst potential terms to include in a nuclear mass formula or functional and is a necessary tool for further nuclear mass models; however a firm mathematical foundation of the…
For almost a century, since Bernal\'s attempts at a molecular theory of liquid structure(Bernal [1]), correlation functions have been the bridge to compare theoretical calculations with experimental measurements in the study of disordered…
Correlation functions are often employed to quantify the relationships among interdependent variables or sets of data. Recently, a new class of correlation functions, called Forrelation, has been introduced by Aaronson and Ambainis for…
Accurate structural analysis is essential to gain physical knowledge and understanding of atomic-scale processes in materials from atomistic simulations. However, traditional analysis methods often reach their limits when applied to…
Correlation functions measured as a function of $\Delta \eta, \Delta \phi$ have emerged as a powerful tool to study the dynamics of particle production in nuclear collisions at high energy. They are however subject, like any other…
Atomic scale simulations are a key element of modern science in that they allow to understand, and even predict, complex physical or chemical phenomena on the basis of the fundamental laws of nature. Among the different existing atomic…
The fundamental measure approach to classical density functional theory has been shown to be a powerful tool to predict various thermodynamic properties of hard-sphere systems. We employ this approach to determine not only one-particle…
We present a coupled atomistic-continuum method for the modeling of defects and interface dynamics of crystalline materials. The method uses atomistic models such as molecular dynamics near defects and interfaces, and continuum models away…
Understanding the role of correlations in quantum systems is both a fundamental challenge as well as of high practical relevance for the control of multi-particle quantum systems. Whereas a lot of research has been devoted to study the…
This study uses a combination of stochastic optimization, statistical mechanical theory, and molecular simulation to test the extent to which the long-time dynamics of a single tracer particle can be enhanced by rationally modifying its…
Phononic properties are commonly studied by calculating force constants using the density functional theory (DFT) simulations. Although DFT simulations offer accurate estimations of phonon dispersion relations or thermal properties, but for…
Atomistic simulations have become a powerful tool in materials research due to the extremely fine spatial and temporal resolution provided by such techniques. In order to understand the fundamental principles which govern material behavior…
Much of interesting complex biological behaviour arises from collective properties. Important information about collective behaviour lies in the time and space structure of fluctuations around average properties, and two-point correlation…
Conformational dynamics is crucial for ribonucleic acid (RNA) function. Techniques such as nuclear magnetic resonance, cryo-electron microscopy, small- and wide-angle X-ray scattering, chemical probing, single-molecule F\"orster resonance…
The measurement of dynamic correlation functions of quantum systems is complicated by measurement backaction. To facilitate such measurements we introduce a protocol, based on weak ancilla--system couplings, that is applicable to arbitrary…
Spatial correlation functions provide a glimpse into the quantum correlations within a quantum system. Ions in a linear trap collectively form a nonuniform, discretized background on which a scalar field of phonons propagates. Trapped ions…
Although atomistic simulations of proteins and other biological systems are approaching microsecond timescales, the quality of trajectories has remained difficult to assess. Such assessment is critical not only for establishing the…
The dynamical structure factor is one of the experimental quantities crucial in scrutinizing the validity of the microscopic description of strongly correlated systems. However, despite its long-standing importance, it is exceedingly…