Related papers: Voronoi Construction for Improving Numerical Calcu…
We use the configuration interaction method and many-body perturbation theory to perform accurate calculations of energy levels, transition amplitudes, and lifetimes of low-lying states of barium and radium. Calculations for radium are…
We use molecular dynamics simulations to study the evaporation of particle-laden droplets on a heated surface. The droplets are composed of a Lennard-Jones fluid containing rigid particles which are spherical sections of an atomic lattice,…
In this paper I propose a new model for representing the formation energies of multicomponent crystalline alloys as a function of atom types. In the cases when displacements of atoms from their equilibrium positions are not large, the…
Quantum computing has shown great potential in various quantum chemical applications such as drug discovery, material design, and catalyst optimization. Although significant progress has been made in quantum simulation of simple molecules,…
For problems in astrophysics, planetary science and beyond, numerical simulations are often limited to simulating fewer particles than in the real system. To model collisions, the simulated particles (aka superparticles) need to be inflated…
During the past decades, quantum mechanical methods have undergone an amazing transition from pioneering investigations of experts into a wide range of practical applications, made by a vast community of researchers. First principles…
A method for adaptive model order reduction for nonsmooth discrete element simulation is developed and analysed in numerical experiments. Regions of the granular media that collectively move as rigid bodies are substituted with rigid bodies…
Many methods for modelling spatial processes assume global smoothness properties; such assumptions are often violated in practice. We introduce a method for modelling spatial processes that display heterogeneity or contain discontinuities.…
In ab initio nuclear structure theory, accurately predicting electromagnetic observables, such as moments and transition rates, is essential for a comprehensive understanding of nuclear properties. However, computational limitations and…
High precision atomic data is indispensable for experiments involving studies of fundamental interactions, astrophysics, atomic clocks, plasma science, and others. We develop new parallel atomic structure codes and explore the difficulties…
Atomistic theory holds the promise for the ab initio development of superalloys based on the fundamental principles of quantum mechanics. The last years showed a rapid progress in the field. Results from atomistic modeling enter…
A new concept of the molecular structure optimization method based on quantum dynamics computations is presented. Nuclei are treated as quantum mechanical particles, as are electrons, and the many-body wave function of the system is…
A numerical method close to the Strutinsky procedure (but better) is proposed to calculate the deformation energy of nuclei. Quadrupole (triaxial) deformations are considered. Theoretical as well as practical aspects of the method are…
Particle pair-correlations are broadly used to describe particle distributions in chemistry, physics, and material science. Many theoretical methods require the pair-correlation to predict material properties such as fluid flow, thermal…
We review our recently developed methods for large-scale electronic structure calculations, both in one-electron theory and many-electron theory. The method are based on the density matrix representation, together with the Wannier state…
With advanced fabrication techniques it is possible to make nanoscale electronic structures that have discrete energy levels. Such structures are called artificial atoms because of analogy with true atoms. Examples of such atoms are quantum…
Over the past few decades, there has been a rapid improvement in computational power as well as techniques to simulate the real world phenomenon which has enabled us to understand the physics and develop new systems which outperform the…
Micrometre sized colloidal particles can be viewed as large atoms with tailorable size, shape and interactions. These building blocks can assemble into extremely rich structures and phases, in which the thermal motions of particles can be…
In the first order of the perturbation theory, the correction to the electronic terms of a diatomic molecule is calculated taking into account the Pauli principle.
We present a simple wavefront-like approach for computing multiplicatively weighted Voronoi diagrams of points and straight-line segments in the Euclidean plane. If the input sites may be assumed to be randomly weighted points then the use…