Related papers: Parameterization of Stillinger-Weber Potential for…
An exterior complex scaling technique is applied to compute Stark resonance parameters for two molecular orbitals ($1b_{1}$ and $1b_{2}$) represented in the field-free limit in a single-center expansion. For electric DC field configurations…
In a previous paper we solved a countably infinite family of one-dimensional Schr\"odinger equations by showing that they were supersymmetric partner potentials of the standard quantum harmonic oscillator. In this work we extend these…
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…
We propose a precise and efficient physics-augmented neural network (PANN) to model strain-induced crystallization in rubbery polymers. We demonstrate that the model can be flexibly employed for both unfilled and filled natural rubber (NR).…
We present a numerical scheme for simulating the 2D quantum dynamics of a two-level particle gas with internal degrees of freedom such as spin, pseudo-spin, or a two-band electronic structure. We adopt the Wigner formulation of quantum…
We study fermions in two dimensions interacting via a long-ranged 1/r potential for small particle separations and a short-ranged 1/r^3 potential for larger separations in comparison to a length scale \xi. We compute the energy of the…
We discuss various approaches to modeling the interatomic interactions for molecular dynamics with special focus on the geometrical structural properties. The type of interactions considered are so called reactive force fields, i.e.…
We consider a quantum two-particle system on a d-dimensional lattice with interaction and in presence of an IID external potential. We establish Wegner-typer estimates for such a model. The main tool used is Stollmann's lemma.
A central concern of molecular dynamics simulations are the potential energy surfaces that govern atomic interactions. These hypersurfaces define the potential energy of the system, and have generally been calculated using either predefined…
A versatile system to construct polymeric phononic crystals by using ultrasound is described. In order to fabricate this material a customised cavity device fitted with a 2 MHz acoustic transducer and an acoustic reflector is employed for…
We investigate the possibility to control the symmetry of ordered states in phase-field crystal models by tuning nonlinear resonances. In two dimensions, we find that a state of square symmetry as well as coexistence between squares and…
Atomic-scale phase-field modeling formulates the probability densities of atomic vibrations as Gaussian distributions and derives a free energy functional using variational Gaussian theory and interatomic potentials. This framework permits…
Molecular crystals often exist in multiple competing polymorphs, showing significantly different physico-chemical properties. Computational crystal structure prediction is key to interpret and guide the search for the most stable or useful…
The non-relativistic static and dynamic dipole polarizabilities of hydrogen atom experiencing a cylindrical confinement are investigated. Two methods based on B-Splines are used for the computations of the energies and wavefunctions. The…
Polynomial machine learning potentials (MLPs) based on polynomial rotational invariants have been systematically developed for various systems and applied to efficiently predict crystal structures. In this study, we propose a robust…
In this work, we discuss the resonance states of a quantum particle in a periodic potential plus a static force. Originally this problem was formulated for a crystal electron subject to a static electric field and it is nowadays known as…
We demonstrate two-dimensional photonic crystal cavities operating at telecommunication wavelengths in a single-crystal diamond membrane. We use a high-optical-quality and thin (~ 300 nm) diamond membrane, supported by a polycrystalline…
We develop a microscopic description of the fluctuation-mediated Casimir-Polder (CP) shifts on a 'test' two-level atom placed near a two-dimensional atomic array of two-level atoms. We derive the resonant and off-resonant CP potentials…
We test the operator form of the Fourier transform of the Argonne V18 potential by computing selected scattering observables and all Wolfenstein parameters for a variety of energies. These are compared to the GW-DAC database and to partial…
When analyzing thermodynamic and kinetic properties of crystals whose anisotropy is not large and the considered effects do not relate to the existence of singled-out directions in crystals, one may use a more simple model of an isotropic…