Related papers: Crystal-Structure Matches in Solid-Solid Phase Tra…
Successful scientific applications of large-scale molecular dynamics often rely on automated methods for identifying the local crystalline structure of condensed phases. Many existing methods for structural identification, such as Common…
The crystal structure of high-pressure solid hydrogen remains a fundamental open problem. Although the research frontier has mostly shifted toward ultra-high pressure phases above 400 GPa, we show that even the broken symmetry phase…
Crystal symmetry plays a fundamental role in determining its physical, chemical, and electronic properties such as electrical and thermal conductivity, optical and polarization behavior, and mechanical strength. Almost all known crystalline…
Crystal-structure phase mapping is a core, long-standing challenge in materials science that requires identifying crystal structures, or mixtures thereof, in synthesized materials. Materials science experts excel at solving simple systems…
Solvable supersymmetric algebraic model for descriptions of the spherical to gama unstable shape- phase transition in even and odd mass nuclei is proposed. This model is based on dual algebraic structure and Richardson - Gaudin method,…
We have developed a symmetry-adapted modeling procedure for molecules and crystals. By using the completeness of multipoles to express spatial and time-reversal parity-specific anisotropic distributions, we can generate systematically the…
Spin crossover frameworks and molecular crystals display fascinating collective behaviours. This includes multi-step transitions with hysteresis and a wide variety of long-range ordered patterns of high-spin and low-spin metal centres. From…
Detection of crystal structures from particle positions of crystalline assemblies formed in computer simulations is an unsolved problem. The standard protocol, formulated in the reciprocal space, for structure determination from…
Crystal Structure Prediction (CSP) aims to discover solid crystalline materials by optimizing periodic arrangements of atoms, ions or molecules. CSP takes weeks of supercomputer time because of slow energy minimizations for millions of…
We study the phase diagram and the commensurate-incommensurate transitions in a phase field model of a two-dimensional crystal lattice in the presence of an external pinning potential. The model allows for both elastic and plastic…
High-throughput density-functional calculations of solids are extremely time consuming. As an alternative, we here propose a machine learning approach for the fast prediction of solid-state properties. To achieve this, LSDA calculations are…
Crystal structure prediction (CSP) is now increasingly used in the discovery of novel materials with applications in diverse industries. However, despite decades of developments, the problem is far from being solved. With the progress of…
We present a computer simulation study of the crystalline phases of hard ellipsoids of revolution. A previous study [Phys. Rev. E, \textbf{75}, 020402 (2007)] showed that for aspect ratios $a/b\ge 3$ the previously suggested stretched-fcc…
Three-dimensional lattices are fundamental to solid-state physics. The description of a lattice with an atomic basis constitutes the necessary information to predict solid phase properties and evolution. Here, we present a new algorithm for…
A coherent state path integral is considered for fermions with precise, discrete time separation. We derive in detail a nonlinear sigma model of a pair condensate concerning the precise, discrete time step order which is usually abbreviated…
Determining the stability of chemical compounds is essential for advancing material discovery. In this study, we introduce a novel deep neural network model designed to predict a crystal's formation energy, which identifies its stability…
Let $Y$ be a locally complete intersection over $\mathcal{O}_K$ containing a $p$-power root of unity $\zeta_p$. We classify the derived category of prismatic crystals on the absolute prismatic site of $Y$ by studying quasi-coherent…
Recent achievements in experiments with cold fermionic atoms indicate the potential for developing novel superconducting devices which may be operated in a wide range of regimes, at a level of precision previously not available. Unlike…
Conformal symmetry, emerging at critical points, can be lost when renormalization group fixed points collide. Recently, it was proposed that after collisions, real fixed points transition into the complex plane, becoming complex fixed…
We describe here in detail the recently introduced methodology for simulation of structural transitions in crystals. The applications of the new scheme are illustrated on various kinds of crystals and the advantages with respect to previous…