Related papers: Efficient method to calculate total energies of la…
Motivated by contradicting reports in the literature, we have investigated the structural stability of tungsten nanoparticles using density functional theory calculations. The comparison of BCC, FCC, A15, disordered, and icosahedral…
Semiconductor nanoplatelets possess exceptional optical properties that make them promising candidates for next-generation optoelectronic applications. However, unlike quantum dots where absorption spectroscopy alone can determine both size…
Using many-body perturbation theory and coupled-cluster theory, we calculate the ground-state energy of He-4 and O-16. We perform these calculations using a no-core G-matrix interaction derived from a realistic nucleon-nucleon potential.…
Molecular dynamics simulation is employed to understand the thermodynamic behavior of cuboctahedron (cub) and icosahedron (ico) nanoparticles with 2-20 number of shells (55-28741 atoms). The embedded atom method was used to describe the…
Total energy electronic structure calculations, based on density functional theory or on the more empirical tight binding approach, are generally believed to scale as the cube of the number of electrons. By using the localisaton property of…
The total atomization energy at absolute zero, (TAE$_0$) of benzene, C$_6$H$_6$, was computed fully {\em ab initio} by means of W2h theory as 1306.6 kcal/mol, to be compared with the experimentally derived value 1305.7+/-0.7 kcal/mol. The…
Insight into structural and thermodynamic properties of nanoparticles is crucial for designing optimal catalysts with enhanced activity and stability. We present a semi-automated workflow for parameterizing the atomic cluster expansion…
In a previous work, we reported exact results of energies of the ground state in the fractional quantum Hall effect (FQHE) regime for systems with up to $N_{\text{e}} = 6$ electrons at the filling factor $\nu = 1/3$ by using the method of…
Using first principles molecular dynamics simulations, we have determined the threshold displacement energies and the associated created defects in cubic silicon carbide. Contrary to previous studies using classical molecular dynamics, we…
Reliable and robust methods of predicting the crystal structure of a compound, based only on its chemical composition, is crucial to the study of materials and their applications. Despite considerable ongoing research efforts, crystal…
Two new schemes for computing molecular total atomization energies (TAEs) and/or heats of formation ($\Delta H^\circ_f$) of first-and second-row compounds to very high accuracy are presented. The more affordable scheme, W1 (Weizmann-1)…
Calculating relative free energies is a topic of substantial interest and has many applications including solvation and binding free energies, which are used in computational drug discovery. However, there remain the challenges of accuracy,…
First-principles quasi-harmonic calculations play a very important role in mineral physics because they can accurately predict the structure and thermodynamic properties of materials at pressure and temperature conditions that are still…
An implementation of the coupled-cluster single- and double excitations (CCSD) method on two-dimensional quantum dots is presented. Advantages and limitations are studied through comparison with other high accuracy approaches for two to…
Evolutionary algorithm is combined with full-potential ab-initio calculations to investigate conformational space of (MoS$_2$)$_n$ and (MoSe$_2$)$_n$ (n=1-10) nanoclusters and to identify the lowest energy structural isomers of these…
By judicious use of extrapolations to the 1-particle basis set limit and $n$-particle calibration techniques, total atomization energies of molecules with up to four heavy atoms can be obtained with calibration accuracy (1 kJ/mol or better,…
The accuracy at which total energies of open-shell atoms and organic radicals may be calculated is assessed for selected coupled cluster perturbative triples expansions, all of which augment the coupled cluster singles and doubles (CCSD)…
We consider a simple model to describe the widths of the mode locked intervals for the critical circle map. Using two different partitions of the rational numbers, based on Farey series and Farey tree levels respectively, we calculate the…
We study the property of alpha-aggregates on a soap bubble shape within a microscopic framework, which takes full account of the Pauli principle. Our special attention is payed to the Coulomb energy for such an exotic shapes of nuclei, and…
We investigate the accuracy of first-principles many-body theories at the nanoscale by comparing the low energy excitations of the carbon fullerenes C_20, C_24, C_50, C_60, C_70, and C_80 with experiment. Properties are calculated via the…