Related papers: Total-energy-based structure prediction for d(AlNi…
A cascade of phase transitions from square to hexagonal lattice is studied in 2D system of particles interacting via core-softened potential. Due to the presence of two length-scales of repulsion, different local configurations with four,…
A modified version of the previously proposed exponential model with pairing attenuation for the well deformed even-even nuclei has been applied to predict the energy levels of doubly even actinide nuclei. Satisfactory results are obtained…
Predicting quasicrystal structures is a multifaceted problem that can involve predicting a previously unknown phase, predicting the structure of an experimentally observed phase, or predicting the thermodynamic stability of a given…
We present a technique for calculating free-energy profiles for the nucleation of multicomponent structures that contain as many species as building blocks. We find that a key factor is the topology of the graph describing the connectivity…
Neutral uranium (U I) is a very difficult atom for theoretical calculations due to a large number of valence electrons, six, strong valence-valence and valence-core correlations, high density of states, and relativistic effects.…
Although electron energy loss near edge structure analysis provides a tool for experimentally probing unoccupied density of states, a detailed comparison with simulations is necessary in order to understand the origin of individual peaks.…
Spontaneous fission half-lives of actinide and super-heavy nuclei are calculated, using the least-action integral, through the WKB tunneling probability of the barrier that appears in the deformation landscape obtained in the…
We introduce an extended Dicke model with controllable long-range atom-atom interaction to simulate topologically ordered states and achieve decoherence-protected qubits. We illustrate our idea in an experimentally feasible circuit quantum…
We use the variational mean-field approach to systematically study the phase diagram of a bilayer heterostructure of the correlated transition metal oxide LaNiO3, grown along the (111) direction. The Ni 3+ ions with d7 (or eg1)…
Semiclassical theories like the Thomas-Fermi and Wigner-Kirkwood methods give a good description of the smooth average part of the total energy of a Fermi gas in some external potential when the chemical potential is varied. However, in…
We present a scheme to categorize the structure of different layered phosphorene allotropes by mapping their non-planar atomic structure onto a two-color 2D triangular tiling pattern. In the buckled structure of a phosphorene monolayer, we…
The prediction of nuclear half-lives is vital for understanding nuclear stability with significant applications in astrophysics, nuclear energy, and medical physics. This study investigates the $\alpha$-decay half-lives of 154 actinide…
Computational modeling is an integral part of catalysis research. With it, new methodologies are being developed and implemented to improve the accuracy of simulations while reducing the computational cost. In particular, specific…
We study the formation energies and repulsive interactions of monatomic steps on the TiN(001) surface, using density functional total-energy calculations. The calculated formation energy of [100] oriented steps agree well with recently…
We present evidence for a novel finite-temperature phase transition in the phason elasticity of quasicrystals. A tiling model for energetically stabilized decagonal quasicrystals has been studied in an extensive series of Monte Carlo…
We present a method for the calculation of electronic structure of systems that contain tens of thousands of atoms. The method is based on the division of the system into mutually overlapping fragments and the representation of the…
We provide a fairly complete discussion of electronic properties of nanochains modelling the simplest quantum nanowires, within the recently proposed approach combining Exact Diagonalization in the Fock space with an Ab Initio calculations…
Alkaline-earth-like transition-metal atoms such as Zn and Cd are promising candidates for precision measurements and quantum many-body physics experiments. Here, we theoretically investigate the properties of diatomic molecules containing…
Elpasolite is the predominant quaternary crystal structure (AlNaK$_2$F$_6$ prototype) reported in the Inorganic Crystal Structure Database. We have developed a machine learning model to calculate density functional theory quality formation…
Non-aligning self-propelled particles with purely repulsive excluded volume interactions undergo athermal motility-induced phase separation into a dilute gas and a dense cluster phase. Here, we use enhanced sampling computational methods…