Related papers: Coarse molecular-dynamics analysis of stress-induc…
Conventional barocaloric materials typically exhibit limited operating temperature ranges. In contrast, KPF$_6$ has recently been reported to achieve an exceptional all-temperature barocaloric effect (BCE) via pressure-driven phase…
A thorough in situ characterization of materials at extreme conditions is challenging, and computational tools such as crystal structural search methods in combination with ab initio calculations are widely used to guide experiments by…
The model of a chain of springs and masses (CSM), originating from the works of Schr\"odinger (1914), and Pater (1974), is found suitable as an analytical description of the dynamics of layers in orientated FCC crystals. An analytical…
We introduce a rigorous method to microscopically compute the observables which characterize the thermodynamics and kinetics of rare macromolecular transitions for which it is possible to identify a priori a slow reaction coordinate. In…
We use a transfer-matrix method to study the disorder-induced metal-insulator transition. We take isotropic nearest- neighbor hopping and an onsite potential with uniformly distributed disorder. Following previous work done on the simple…
We explore the effect of magnetic field on chiral condensation in QCD via a simple bottom up holographic model which inputs QCD dynamics through the running of the anomalous dimension of the quark bilinear. Bottom up holography is a form of…
High-pressure crystal structure prediction (CSP) underpins advances in condensed matter physics, planetary science, and materials discovery. Yet, most large atomistic models are trained on near-ambient, equilibrium data, leading to degraded…
Centroid molecular dynamics (CMD) incorporates nuclear quantum statistics into the calculation of vibrational spectra. However, when performed in Cartesian coordinates, CMD shows unphysical artifacts in certain vibrational bands, known as…
A detailed understanding of the material response to rapid compression is challenging and demanding. For instance, the element gold under dynamic compression exhibits complex phase transformations where there exist some large discrepancies…
We present a phenomenological treatment of diffusion-driven martensitic phase transformations in multi-component crystalline solids that arise from non-convex free energies in mechanical and chemical variables. The treatment describes…
The physicochemical behavior of elements and compounds is heavily altered by high pressure. The occurrence of pressure-induced reactions and phase transitions can be revealed by crystal structure prediction approaches. In this work, we…
Developing efficient path integral (PI) methods for atomistic simulations of vibrational spectra in heterogeneous condensed phases and interfaces has long been a challenging task. Here, we present the h-CMD method, short for hybrid centroid…
The freezing of concentrated colloidal suspensions is a complex physical process involving a large number of parameters. These parameters provide unique tools to manipulate the architecture of freeze-cast materials at multiple length scales…
High-pressure research is a productive route to new structures and emergent properties. However, crucial high-pressure structural information remains highly fragmented across individual publications and heterogeneous computational…
Lattice Quantum Chromodynamics (QCD) has significantly contributed to our understanding of the CKM matrix through precise determinations of hadronic matrix elements. With advancements in theoretical methodologies and computational…
We present a novel approach to investigate the long-time stochastic dynamics of multi-dimensional classical systems, in contact with a heat-bath. When the potential energy landscape is rugged, the kinetics displays a decoupling of short and…
Using holographic duality, we investigate the impact of finite temperature on the instability and splitting patterns of quadruply quantized vortices, providing the first-ever analysis in this context. Through linear stability analysis, we…
The effect of stress-triaxiality on growth of a void in a three dimensional single-crystal face-centered-cubic (FCC) lattice has been studied. Molecular dynamics (MD) simulations using an embedded-atom (EAM) potential for copper have been…
The use of pressure to obtain new materials that can be recovered under ambient conditions is a central problem in high-pressure physics. Despite decades of research, this goal has only been achieved in the laboratory for a few notable…
The properties of a macroscopic assembly of weakly-repulsive bosons at zero temperature are well described by Gross-Pitaevskii mean-field theory. According to this formalism the system exhibits a quantum transition from superfluid to…