Related papers: Crystal-Structure Matches in Solid-Solid Phase Tra…
Building on ideas of Berthelot, we develop a crystalline cohomology formalism over divided power rings $(A, I_0, \eta)$ for any ring $A$, allowing $\mathbf{Z}$-flat $A$. For a smooth $A$-scheme $Y$ and a closed subscheme $X$ of $Y$ for…
The phase field crystal (PFC) method has emerged as a promising technique for modeling materials with atomistic resolution on mesoscopic time scales. The approach is numerically much more efficient than classical density functional theory…
We employ extensive NPT molecular dynamics simulations to explore the thermal transitions of two-dimensional colloidal crystals interacting via a core-softened potential with competing length scales. The system stabilizes three distinct…
The ability to reliably predict the structures and stabilities of a molecular crystal and its polymorphs without any prior experimental information would be an invaluable tool for a number of fields, with specific and immediate applications…
Accurate simulations of atomistic systems from first principles are limited by computational cost. In high-throughput settings, machine learning can reduce these costs significantly by accurately interpolating between reference…
The Spiral Model (SM) corresponds to a new class of kinetically constrained models introduced in joint works with D.S. Fisher [8,9]. They provide the first example of finite dimensional models with an ideal glass-jamming transition. This is…
Parametrized crystal-field analyses are presented for both the six and seven fold coordinated, C$_{1}$ symmetry Sm$^{3+}$ centers in Y$_{2}$SiO$_{5}$, based on extensive spectroscopic data spanning the infrared to optical regions. Laser…
Crystals form regular and robust structures that under extreme conditions can melt and recrystallize into different arrangements in a process that is called crystal metamorphism. While crystals exist due to the breaking of a continuous…
Efficiently predicting properties of porous crystalline materials has great potential to accelerate the high throughput screening process for developing new materials, as simulations carried out using first principles model are often…
The similarity transformed equation of motion coupled cluster (STEOM-CC) method is benchmarked against CC3 and EOM-CCSDT-3 for a large test set of valence excited states of organic molecules studied by Schreiber et al. [M. Schreiber, M.R.…
The process of finding activated transitions in localized spin systems with continuous degrees of freedom is developed based on a magnetic variant of the Activation-Relaxation Technique (mART). In addition to the description of the method…
In this work, phase diagrams of a modified two-mode phase-field crystal (PFC) that show two-dimensional (2D) and three-dimensional (3D) crystallographic structures were determined by utilizing a free energy minimization method. In this…
Previous partial permutation synchronization (PPS) algorithms, which are commonly used for multi-object matching, often involve computation-intensive and memory-demanding matrix operations. These operations become intractable for large…
In crystallography, a structure is typically represented by the arrangement of atoms in the direct space. Furthermore, space group symmetry and Wyckoff site notations are applied to characterize crystal structures with only a few variables.…
This paper develops a new continuous approach to a similarity between periodic lattices of ideal crystals. Quantifying a similarity between crystal structures is needed to substantially speed up the Crystal Structure Prediction, because the…
Directional solidification of water-based solutions has emerged as a versatile technique to template hierarchical porous materials, but this nonequilibrium process remains incompletely understood. Here we use phase-field simulations to shed…
We develop a general framework for studying phases of mixed states with strong and weak symmetries, including non-invertible or categorical symmetries. The central idea is to consider a purification of the mixed state density matrix, which…
Crystals are the materials which can be described by uniform periodic lattices. Traditionally, only the 1-, 2-, 3-, 4- and 6-fold rotation symmetries are allowed in crystals because other n-fold rotation symmetries are forbidden by the…
Atomically thin 2-dimensional heterostructures are a promising, novel class of materials with groundbreaking properties. The possiblity of choosing the many constituent components and their proportions allows optimizing these materials to…
Crystallization of supersaturated liquids usually starts by heterogeneous nucleation. Mounting evidence shows that even homogeneous nucleation in simple liquids takes place in two steps; first a dense amorphous precursor forms, and the…