相关论文: Combined energy -- diffraction data refinement of …

Properties that are necessarily formulated within pure (symmetric) expectation values are difficult to calculate for projector quantum Monte Carlo approaches, but are critical in order to compute many of the important observable properties…

The surface diffusion potential landscape plays an essential role in a number of physical and chemical processes such as self-assembly and catalysis. Diffusion energy barriers can be calculated theoretically for simple systems, but there is…

Electronic structure of layered LiNiO2 has been controversial despite numerous theoretical and experimental reports regarding its nature. We investigate the charge densities, lithium intercalation potentials and Li diffusion barrier…

We derive the fully retarded energy shift of a neutral atom in two different geometries useful for modelling etched microstructures. First we calculate the energy shift due to a reflecting cylindrical wire, and then we work out the energy…

Coupled models of quintessence are usually introduced for avoiding or mitigating the parameter fine-tuning problem. At the same time, the coupled models should avoid the fine-tuning problem related to the initial conditions as quintessence…

Total energies of crystal structures can be calculated to high precision using quantum-based density functional theory (DFT) methods, but the calculations can be time consuming and scale badly with system size. Cluster expansions of total…

One of the most powerful strategies to address properties of real many-body systems is to incorporate data obtained for models, for example, to use data of the homogeneous electron gas in order to build the Local Density Approximation for…

The structure and thermodynamic properties of Ti$_x$(HfNbTaZr)$_{(1-x)/4}$ from Refractory High Entropy multicomponent Alloys to pure titanium are investigated employing comprehensive MCSQS realizations of the disordered atomic structure…

Model sets play a fundamental role in structure analysis of quasicrystals. The diffraction diagram of a quasicrystal admits as symmetry group a finite group G, and there is a G-cluster C (union of orbits of G) such that the quasicrystal can…

We generalize to non-flat geometries the formalism of Simon et al. (2005) to reconstruct the dark energy potential. This formalism makes use of quantities similar to the Horizon-flow parameters in inflation, can, in principle, be made…

Highly accurate experimental structure factors of silicon are available in the literature, and these provide the ideal test for any \emph{ab initio} method for the construction of the all-electron charge density. In a recent paper [J. R.…

Motivated by growing interests in multicomponent metallic alloys and complex fluids, we study a complex mixture with bidispersity in size and polydispersity in energy. The energy polydispersity in the system is introduced by considering…

We apply systematic methods previously used by Mihalkovic et al. to predict the structure of the `basic' Co-rich modification of the decagonal Al70 Co20 Ni10 layered quasicrystal, based on known lattice constants and previously calculated…

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…

We discover the detailed atomic structure of $d$-MgZnY, a stable decagonal quasicrystal alloy of the layered Frank-Kasper type, and related phases, using the "tiling and decoration" approach. The atoms have invariable sites in the rectangle…

Anti-plane shear deformations of a hexagonal quasi-crystal with multiple screw dislocations are considered. Using a variational formulation, the elastic equilibrium is characterized via limit of minimizers of a core-regularized energy…

In this paper I propose a new model for representing the formation energies of multicomponent crystalline alloys as a function of atom types. In the cases when displacements of atoms from their equilibrium positions are not large, the…

We demonstrate the existence of different density-density functionals designed to retain selected properties of the many-body ground state in a non-interacting solution starting from the standard density functional theory ground state. We…

We calculate properties like equilibrium lattice parameter, bulk modulus and monovacancy formation energy for nickel (Ni), iron (Fe) and chromium (Cr) using Kohn-Sham density functional theory (DFT). We compare relative performance of local…

By replacing the field of complex numbers with the commutative ring of bicomplex numbers, we attempt to construct interacting scalar quantum field theories that feature both positive- and negative-energy states. This work places the…