Related papers: Efficient method to calculate total energies of la…
The mass function of cluster-size halos and their redshift distribution are computed for 12 distinct accelerating cosmological scenarios and confronted to the predictions of the conventional flat $\Lambda$CDM model. The comparison with…
An energy functional for orbital based $O(N)$ calculations is proposed, which depends on a number of non orthogonal, localized orbitals larger than the number of occupied states in the system, and on a parameter, the electronic chemical…
We present quantum Monte Carlo calculations of total energy derivatives, consistently performed in the fixed-node approximation. Contributions from nodal displacements, neglected or approximated in previous investigations, are properly…
We develop a general method to calculate Zeeman splittings of electrons and holes in semiconductor nanostructures within the tight-binding framework. The calculation is carried out in the electron-hole picture and is extensible to the…
Though generally agreed that the symmetry energy plays a dramatic role in determining the structure of neutron stars and the evolution of core-collapsing supernovae, little is known in what concerns its value away from normal nuclear matter…
Coupled cluster with singles, doubles and perturbative triples (CCSD(T)) often provides ground state correlation energies within "chemical accuracy," but suffers from high computational cost and steep scaling with system size. We present a…
We make an exploratory study of how well dark energy models can be constrained using lensed arcs at different redshifts behind cluster lenses. Arcs trace the critical curves of clusters, and the growth of critical curves with source…
In this paper we show that 1-electron properties such as Compton profiles and structure factors of crystals can be asymptotically retrieved through cluster-based calculations, followed by an appropriate partition of the 1-electron reduced…
We evaluate the grand potential of a cluster of two molecular species, equivalent to its free energy of formation from a binary vapour phase, using a nonequilibrium molecular dynamics technique where guide particles, each tethered to a…
Semiconducting nanoparticles are the building blocks of optical nanodevices as their electronic states, and therefore light absorption and emission, can be controlled by modifying their size and shape. CdSe is perhaps the most studied of…
A recent tight-binding scheme provides a method for extending the results of first principles calculations to regimes involving $10^2 - 10^3$ atoms in a unit cell. The method uses an analytic set of two-center, non-orthogonal tight-binding…
Total cross sections for neutron scattering from nuclei, with energies ranging from 10 to 600 MeV and from many nuclei spanning the mass range 6Li to 238U, have been analyzed using a simple, three-parameter, functional form. The calculated…
Infrared spectroscopy is key to elucidate molecular structures, monitor reactions and observe conformational changes, while providing information on both structural and dynamical properties. This makes the accurate prediction of infrared…
The first-principle prediction of nanocluster stable structure is often hampered by the existence of many isomer configurations with energies close to the ground state. This fact attaches additional importance to many-electron effects going…
The standard way to calculate the Kohn-Sham orbitals utilizes an approximation of the potential. The approximation consists in a projection of the potential into a finite subspace of basis functions. The orbitals, calculated with the…
Ionization threshold energies of Al$_n$ (n=32-95) nanoclusters are determined by laser ionization of free neutral metal clusters thermalized to several temperatures in the range from 65 K to 230 K. The photoion yield curves of cold clusters…
Nanoclusters can form and grow by nanocluster-monomer (condensation) and nanocluster-nanocluster (coagulation) collisions. During growth, product nanoclusters have elevated thermal energies due to potential and thermal energy exchange…
We describe a set of techniques for performing large scale ab initio calculations using multigrid accelerations and a real-space grid as a basis. The multigrid methods provide effective convergence acceleration and preconditioning on all…
We introduce the Cluster-EAGLE (C-EAGLE) simulation project, a set of cosmological hydrodynamical zoom simulations of the formation of $30$ galaxy clusters in the mass range $10^{14}<M_{200}/\mathrm{M}_{\odot}<10^{15.4}$ that incorporates…
We provide the first rigorous study of the finite-size error in the simplest and representative coupled cluster theory, namely the coupled cluster doubles (CCD) theory, for gapped periodic systems. Assuming that the CCD equations are solved…