Related papers: Atomic Confinement Potentials and the Generation o…
Analytic and approximate solutions for the energy eigenvalues generated by a confined softcore Coulomb potentials of the form a/(r+\beta) in d>1 dimensions are constructed. The confinement is effected by linear and harmonic-oscillator…
The Born-Oppenheimer (BO) approximation is less accurate in the presence of a strong magnetic field than in the absence of a field. This is due to the complicated and unpredictable response of electronic structure to the field, especially…
The development of optical nanofibers (ONF) and the study and control of their optical properties when coupling atoms to their electromagnetic modes has opened new possibilities for their use in quantum optics and quantum information…
Accurate local Kohn-Sham potentials have been constructed for the ground $1s^2 ^1S$ state and, in particular, for the lowest triplet $1s2s ^{3}S$ state of the helium atom, using electron densities from many-body calculations and the…
We use analytical calculations and event-driven molecular dynamics simulations to study a small number of hard sphere particles in a spherical cavity. The cavity is taken also as the thermal bath so that the system thermalizes by collisions…
A model physical problem is studied in which a system of two electrons is subject either to soft confinement by means of attractive oscillator potentials or by entrapment within an impenetrable spherical box of finite radius $R.$ When hard…
A recently modified method to enable low-energy nuclear scattering results to be extracted from the discrete energy levels of the target-projectile clusters confined by harmonic potential traps is tested. We report encouraging results for…
Metal-organic frameworks (MOFs) can provide exceptional porosity for molecular guest encapsulation useful for emergent applications in sensing, gas storage, drug delivery and optoelectronics. Central to the realisation of such applications…
While several studies confirmed that machine-learned potentials (MLPs) can provide accurate free energies for determining phase stabilities, the abilities of MLPs for efficiently constructing a full phase diagram of multi-component systems…
We propose a simple scheme to construct composition-dependent interatomic potentials for multicomponent systems that when superposed onto the potentials for the pure elements can reproduce not only the heat of mixing of the solid solution…
Advances in nanotechnology now allow the creation of artificial atoms - engineered structures whose electronic states closely mimic those of real atoms. Understanding how these artificial atoms interact and bond is key to designing new…
Quantum technologies currently struggle to scale beyond moderate scale prototypes and are unable to execute even reasonably sized programs due to prohibitive gate error rates or coherence times. Many software approaches rely on heavy…
We present the implementation of a variational finite element solver in the HelFEM program for benchmark calculations on diatomic systems. A basis set of the form $\chi_{nlm}(\mu,\nu,\phi)=B_{n}(\mu)Y_{l}^{m}(\nu,\phi)$ is used, where…
Occupation numbers of natural orbitals capture the physics of strong electron correlations in momentum space. A Natural Orbital Density Functional Theory based on the antisymmetrized geminal product provides these occupation numbers and the…
Nanoporous carbon has been extensively used in a wide range of applications ranging from water treatment to electrochemical applications, such as in energy storage devices. An effort to relate structural to thermodynamical properties has…
We have studied structure formation in a confined block copolymer melt by means of dynamic density functional theory (DDFT). The confinement is two-dimensional, and the confined geometry is that of a cylindrical nanopore. Although the…
In this work, we consider the hydrogen atom confined inside a penetrable spherical potential. The confining potential is described by an inverted-Gaussian function of depth $\omega_0$, width $\sigma$ and centered at $r_c$. In particular,…
We propose a local real-space formulation for orbital-free DFT with density dependent kinetic energy functionals and a unified variational framework for computing the configurational forces associated with geometry optimization of both…
The ion-bombardment induced nanopatterning of Si(001) has been simulated by atomistic simulations with and without Fe impurity. The surface contamination has been simulated by using a new force field developed for FeSi. This is a fitted…
Optical nanofibres are increasingly being used in cold atom experiments due to their versatility and the clear advantages they have when developing all-fibred systems for quantum technologies. They provide researchers with a method of…