Related papers: Nanocrystal energetics via quantum similarity meas…
We study the simplest possible model of nanocrystal consisting in a simple cubic lattice with a small number of atoms (NA ~ 10-10^3), where each atom is linked to its nearest neighbor by a quantum harmonic potential. Some properties…
We provide a comprehensive account of the optical, electrical and mechanical properties that emerge from the self-assembly of colloidal nanocrystals or atomically precise nanoclusters into crystalline arrays with long-range order. We…
Here we investigate how local properties of particles in a thermal bath influence the thermodynamics of the bath. We utilize nanothermodynamics, based on two postulates: that small systems can be treated self-consistently by coupling to an…
A method for measurement of energy of high-energy particles by a thin calorimeter, is presented. The method is based on the correlation analysis of dependence of number of secondary particles, $N_e$, at observation level and the relation of…
Measuring similarities/dissimilarities between atomic structures is important for the exploration of potential energy landscapes. However, the cell vectors together with the coordinates of the atoms, which are generally used to describe…
We develop a materials descriptor based on the electronic density of states and investigate the similarity of materials based on it. As an application example, we study the Computational 2D Materials Database that hosts thousands of…
We examine how the properties of inhomogeneous nuclear matter at subnuclear densities depend on the density dependence of the symmetry energy. Using a macroscopic nuclear model we calculate the size and shape of nuclei in neutron star…
We propose a method to decompose the total energy of a supercell containing defects into contributions of individual atoms, using the energy density formalism within density functional theory. The spatial energy density is unique up to a…
Coupling of atoms is the basis of chemistry, yielding the beauty and richness of molecules. We utilize semiconductor nanocrystals as artificial atoms to form nanocrystal molecules that are structurally and electronically coupled. CdSe/CdS…
Motivated by the recent development of quantitative structure-activity relationship (QSAR) methods in the area of nanotoxicology, we proposed an approach to develop additional descriptors based on results of first principles calculations.…
Using a combination of numerical simulations and atom-probe tomography experiments, we determine the interfacial energy of Cu nanocrystals precipitated within the amorphous matrix of FINEMET (molar composition Fe72.89Si16.21B6.90Nb3Cu1).…
We present an approach to calculate total energies of nanoclusters based on first principles estimates. For very large clusters the total energy can be separated into surface, edge and corner energies, in addition to bulk contributions.…
We present a novel approach for finding and evaluating structural models of small metallic nanoparticles. Rather than fitting a single model with many degrees of freedom, the approach algorithmically builds libraries of nanoparticle…
Correlation effects in nuclear matter at finite temperatures are studied for subnuclear densities ($\rho<\rho_0$) and medium excitation energy, where a nonrelativistic potential approach is possible. A quantum statistical approach is given,…
Compositional effects in NaK alloy clusters have been studied using bond order length strength notation and density functional theory calculations. The results reveal binding energy shifts of the NaK alloy clusters under different elemental…
Methods for estimating the correlation energy of molecules and other electronic systems are discussed based on the assumption that the correlation energy can be partitioned between atomic regions. In one method, the electron density is…
Electronic-structure theory is a strong pillar of materials science. Many different computer codes that employ different approaches are used by the community to solve various scientific problems. Still, the precision of different packages…
We establish a physically meaningful representation of a quantum energy density for use in Quantum Monte Carlo calculations. The energy density operator, defined in terms of Hamiltonian components and density operators, returns the correct…
The quantum molecule consisting of three quantum dots that forms a triangle with its centers is studied. The electron wave function in the nanosystem is written using the linear combination of orbital quantum wells. The dispersion equation…
Quantum embedding is an appealing route to fragment a large interacting quantum system into several smaller auxiliary `cluster' problems to exploit the locality of the correlated physics. In this work we critically review approaches to…