A microscopic framework of nuclear energy density functionals is reviewed, which establishes a direct relation between low-energy QCD and nuclear structure, synthesizing effective field theory methods and principles of density functional theory. Guided by two closely related features of QCD in the lowenergy limit: a) in-medium changes of vacuum condensates, and b) spontaneous breaking of chiral...

One-dimensional chains of laser-cooled ions have recently been confined in the fields of electromagnetic traps. This paper considers the minimum energy states of this one-dimensional ~1D! form of condensed matter. Molecular dynamics simulations of the minimum energy states are compared to a density functional theory of the inhomogeneous crystal. Unlike 2D and 3D inhomogeneous Coulombic systems,...

Structural and mechanical properties of main YCu2 and YZn2 binary compounds with C14, C15 Laves phases and CeCu2 structure in Cu–Y–Zn alloy are investigated by first-principles calculations. The related total energies versus occupations of nonequivalent lattice sites in all four structural forms were studied. Density functional theory is considered within framework of both pseudo-potentials and...

Studies on the pyrolysis mechanisms of lignin model compounds have largely focused on initial homolytic cleavage reactions. It has been noted, however, that concerted mechanisms may also account for observed product formation. In the current work, the latter processes are examined and compared to the former, by the application of density functional theory calculations to fully substituted ligni...

give good results for the correlation energies of neutral atoms, in contrast to LSD which overestimates these energies by a factor of 2. However, all three approximations show an incorrect lnZ leading behavior when the nuclear charge Z tends to infinity at fixed electron number N. It is hard to see how any a priori electron-gas approximation can reproduce the exact leading behavior, which is co...

Using the density functional theory method at the B3LYP/6-31G(d,p) level of theory, the formation of hydrogen-bonded complexes of L-cysteine with selenious and selenic acids has been studied. In both cases of selenium-containing acids, the complexes occur preferably by cysteine carboxylic group, therewith the enthalpy of formation values consist from –19 to –21 kcal/mol, and free energy from –6...

Reliable calculations of the structure of heavy elements are crucial to address fundamental science questions such as the origin of the elements in the universe. Applications relevant for energy production, medicine, or national security also rely on theoretical predictions of basic properties of atomic nuclei. Heavy elements are best described within the nuclear density functional theory (DFT)...

A brief perspective of the development of the density functional theory of chemical reactivity since the identification of the chemical potential with the electronegativity in 1978 is presented. The reactivity concepts are examined together with the chemical principles associated with them. Then, the interaction energy between a nucleophile and an electrophile is analyzed in order to illustrate...

The performance of commonly used correlation and exchange-correlation functionals has been studied for highly charged atomic ions. Calculated energies have been compared with exact nonrelativistic energies of atomic species with 2–18 electrons for nuclei from Z 2 He to Z 26 Ni . It is found that all density functionals considered here reveal problems in the description of correlation effects as...

The structure and properties of vacancies in a 2 nm Si nano-crystal are studied using a real space density functional theory/pseudopotential method. It is observed that a vacancy’s electronic properties and energy of formation are directly related to the local symmetry of the vacancy site. The formation energy for vacancies and Frenkel pair are calculated. It is found that both defects have low...