相关论文: Designing ABO3 crystal structure with Lennard-Jone…

Topic of the thesis is a theoretical description of the ultracold atomic gases in one- and two-dimensional optical lattices in the presence of the disorder leading to the Anderson localization. The disorder is created by interaction of the…

Three fundamentally different electronic structures for 3d electron states in LaMnO3, discussed in the current literature, have been presented. We are in favour of the localized electron atomic-like crystal-field approach that yields the…

The first off-lattice Monte Carlo kinetics model of interstellar dust-grain surface chemistry is presented. The positions of all surface particles are determined explicitly, according to the local potential minima resulting from the…

In an effort to develop a chemically reactive interaction potential suitable for application to the study of conventional, organic explosives, we have modified the diatomic AB potential of Brenner et al. such that it exhibits improved…

The formation of correlated structures is of importance in many diverse contexts such as strongly coupled plasmas, soft matter, and even biological mediums. In all these contexts the dynamics are mainly governed by electrostatic…

We simulate structure in the vicinity of different size nanovoids using a new variant of the Molecular Statics, wherein atomic structure in the vicinity of nanovoids and the parameters that define the displacements of atoms placed in…

Using a molecular dynamics computer simulation we determine the temperature dependence of the partial structure factors for a binary Lennard-Jones system. These structure factors are used as input data to solve numerically the wave-vector…

Cathodes are critical components of rechargeable batteries. Conventionally, the search for cathode materials relies on experimental trial-and-error and a traversing of existing computational/experimental databases. While these methods have…

In conventional molecular simulation, metastable structures often survive over considerable computational time, resulting in difficulties in simulating equilibrium states. In order to overcome this difficulty, here we propose a newly…

Numerical simulations based on radial basis functions have been developed for systems with complex geometries and have been successfully applied across various fields, including seismology, coastal hydrodynamics, and biology. However,…

Despite its widespread use in materials science, conventional molecular dynamics (MD) simulations are severely constrained by timescale limitations. To address this shortcoming, we propose an empirical formulation of accelerated MD method,…

The competition between resonant optical excitation of Rydberg states of atoms and their strong, long-range van der Waals interaction results in spatial ordering of Rydberg excitations in a two-dimensional lattice gas, as observed in a…

Machine learning interatomic potentials (MLIPs) enables molecular dynamics (MD) simulations with ab initio accuracy and has been applied to various fields of physical science. However, the performance and transferability of MLIPs are…

In sharp contrast to molecular synthesis, materials synthesis is generally presumed to lack selectivity. The few known methods of designing selectivity in solid-state reactions have limited scope, such as topotactic reactions or strain…

The simulation of borosilicate glasses is challenging due to the composition and temperature dependent coordination state of boron atoms. Here, we present a newly developed machine learning optimized classical potential for molecular…

We present a coherent filtering scheme which dramatically reduces the site occupation number defects for atoms in an optical lattice, by transferring a chosen number of atoms to a different internal state via adiabatic passage. With the…

We start from the polynomic interatomic potentials introduced by Wojde{\l} et al. [J. Phys. Condens. Matt. 25, 305401(2013)] and take advantage of one of their key features -- namely, the linear dependence of the energy on the potential's…

The molecular dynamics method is applied to simulate the recrystallization of an amorphous/crystalline silicon interface. The atomic structure of the amorphous material is constructed with the method of Wooten, Winer, and Weaire. The…

We consider a two-dimensional homogeneous ensemble of cold bosonic atoms loaded inside two optical cavities and pumped by a far-detuned external laser field. We examine the conditions for these atoms to self-organize into triangular and…

The conduction band structure in methylammonium lead iodide (CH3NH3PbI3) was studied both by angle-resolved two-photon photoemission spectroscopy (AR-2PPE) with low-photon intensity and angle-resolved low-energy inverse photoelectron…