Related papers: Double lattice potential for molecular dynamics si…
We obtain monatomic glass formers in simulations by modifying the tetrahedral character in a silicon potential to explore a triple point zone between potentials favoring diamond (dc) and bcc crystals. dc crystallization is always preceded…
Moir\'e super-potentials in two-dimensional materials allow unprecedented control of the ratio between kinetic and interaction energy. By this, they pave the way to study a wide variety of strongly correlated physics under a new light. In…
Due to elastic anisotropy, two-dimensional patterning of substrates can promote weak azimuthal alignment of adjacent nematic liquid crystals. Here, we consider how such alignment can be achieved using a periodic square lattice of circular…
We report the melting temperature of free-standing silicene by carrying out molecular dynamics (MD) simulation experiments using optimzed Stillinger-Weber (SW) potential by Zhang {\it et al.}. The melting scenario of a free-standing…
Using inverse statistical-mechanical optimization techniques, we have discovered isotropic pair interaction potentials with strongly repulsive cores that cause the tetrahedrally coordinated diamond and wurtzite lattices to stabilize, as…
We investigate the local and global optimality of the triangular, square, simple cubic, face-centred-cubic (FCC), body-centred-cubic (BCC) lattices and the hexagonal-close-packing (HCP) structure for a potential energy per point generated…
The suitability of a range of interatomic potentials for elemental tin was evaluated in order to identify an appropriate potential for modeling the stanene (2D tin) allotropes. Structural and mechanical properties of the flat (F),…
Molecular dynamics (MD) simulations involving reactive potentials can be used to model material failure. The empirical potentials which are used in such simulations are able to adapt to the atomic environment, at the expense of a…
Parallelism of tight-binding molecular dynamics simulations is presented by means of the order-N electronic structure theory with the Wannier states, recently developed (J. Phys. Soc. Jpn. 69,3773 (2000)). An application is tested for…
We have successfully synthesized single crystals, solved the crystal structure, and studied the magnetic properties of a new family of copper halides (C$_4$H$_{14}$N$_2$)Cu$_2X_6$ ($X$= Cl, Br). These compounds crystallize in an…
By the quenched lattice QCD simulation for two nucleons with finite scattering energy, validity of the delivative expansion of the general nucleon-nucleon potential U(r,r') = V(r, {\nabla}_r) \delta^3(r-r') is studied. The relative kinetic…
We study the kinetics of crystallization in deeply supercooled liquid silicon employing computer simulations and the Stillinger-Weber three body potential. The free energy barriers to crystallisation are computed using umbrella sampling…
The design of efficient electrolysis devices for pure metal production requires accurate data on the properties of the melts used in the process. This work focuses on two key systems for calcium production: the molten Ca-Cu alloy and the…
Machine-learned interatomic potentials (MLIPs) have become the gold standard for atomistic simulations, yet their extension to magnetic materials remains challenging because spin fluctuations must be captured either explicitly or…
With their celebrated structural and chemical flexibility, perovskite oxides have served as a highly adaptable material platform for exploring emergent phenomena arising from the interplay between different degrees of freedom. Molecular…
We propose a new model suitable for a nonequilibrium molecular dynamics (MD) simulation of electrical conductors. The model consists of classical electrons and atoms. The atoms compose a lattice vibration system. The electrons are scattered…
We develop an algorithm suitable for parallel molecular dynamics simulations in $d$ spatial dimensions and describe its implementation in C++. All routines work in arbitrary $d$; the maximum simulated $d$ is limited only by available…
Double beta decays are rare nuclear processes that can occur in two modes: two-neutrino double beta decay, observed in the Standard Model, and neutrinoless double beta decay, a hypothetical process with profound implications for Particle…
The analysis of the damage on plasma facing materials (PFM), due to its direct interaction with the plasma environment, is needed to build the next generation of nuclear machines, where tungsten has been proposed as a candidate. In this…
Dynamical formation of doublons or onsite repulsively bound pairs of particles on a lattice is a highly non-trivial phenomenon. In this work, we show the signatures of doublon formation in a quantum computer by simulating the continuous…