相关论文: Rapid yet accurate first principle based predictio…

By treating the electron-ion interaction as perturbation in the first-principles Hamiltonian, we have calculated the density response functions of a fluid alkali metal to find an interesting charge instability due to anomalous electronic…

A unified treatment of the cohesive and conducting properties of metallic nanostructures in terms of the electronic scattering matrix is developed. A simple picture of metallic nanocohesion in which conductance channels act as delocalized…

We present results of the first lattice QCD calculations of $B_c \to B_s$ and $B_c \to B_d$ weak matrix elements. Form factors across the entire physical $q^2$ range are then extracted and extrapolated to the physical-continuum limit before…

We propose a theoretical framework to predict the deformation mechanism of the {\gamma}-TiAl single crystal without lattice defects by combining the generalized stacking fault energy and the Schmid factor. Our theory is validated against an…

Based on thermodynamic integration we introduce atoms in molecules (AIM) using the orbital-free framework of alchemical perturbation density functional theory (APDFT). Within APDFT, atomic energies and electron densities in molecules are…

Crystalline solid solutions incorporate guest atoms by substituting host lattice sites up to a solubility limit dictated by solute host similarity. Solid solutions enable tuning various material properties, such as the optoelectronic…

Crystalline materials are a fundamental component in next-generation technologies, yet modeling their distribution presents unique computational challenges. Of the plausible arrangements of atoms in a periodic lattice only a vanishingly…

Many computational databases emerged over the last five years that report material properties calculated with density functional theory. The properties in these databases are commonly calculated to a precision that is set by choice of the…

An ab initio Wannier-function-based approach to electronic ground-state calculations for crystalline solids is outlined. In the framework of the linear combination of atomic orbitals method the infinite character of the solid is rigorously…

The behavior of identical particles interacting through the harmonic-repulsive pair potential has been studied in 3D using molecular dynamics simulations at a number of different densities. We found that at many densities, as the…

Bulk metallic glass forms when liquid metal alloys solidify without crystalization. In the search for Iron-based bulk glass-forming alloys of the metal-metalloid type (Fe-B- and Fe-C-based), crystals based on the structural prototype C6Cr23…

Half-metallicity (HM) offers great potential for engineering spintronic applications, yet only few magnetic materials present metallicity in just one spin channel. In addition, most HM systems become magnetically disordered at temperatures…

A subsystem approach for obtaining electron binding energies in the valence region and apply it to the case of halide ions (X$^-$, X = F-At) in water. This approach is based on electronic structure calculations combining the relativistic…

Removal energies and hyperfine constants of the lowest four $ns, np_{1/2}$ and $np_{3/2}$ states in Na, K, Rb and Cs are calculated; removal energies of the n=7--10 states and hyperfine constants of the n=7 and 8 states in Fr are also…

This review article summarizes recent lattice QCD results for $D$ and $D_s$ meson leptonic and semileptonic decays. Knowing the meson decay constants and semileptonic form factors from theory, one can extract CKM elements $V_{cd}$ and…

We present a determination of the bottom quark mass, the masses of S-wave bottom mesons, and their decay constants using an anisotropic clover fermion discretization for the heavy quark, on $2+1$ flavor isotropic QCD ensembles. Our analysis…

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,…

Alchemical transformations showed that perturbation theory can be applied also to changes in the atomic nuclear charges of a molecule. The alchemical path that connects two different chemical species involves the conceptualization of a…

Theory of one-electron transition density matrices has been formulated within the time-independent coupled cluster method for the polarization propagator [R. Moszynski, P. S. \.Zuchowski, and B. Jeziorski, Coll. Czech. Chem. Commun. {\bf…

Analogous to the aqueous solution where the pH of the solvent affects its multiple behaviors, the Lewis acidity-basicity of molten salts also greatly influences their thermophysical and thermochemical properties. In the study, we develop…