The present research effort developed a real-space formulation for orbital-free density functional theory and Kohn-Sham density functional theory in order to conduct large-scale electronic structure calculations that take an important step towards addressing the prevailing domain-size and geometry limitations of existing electronic-structure codes. In particular, by combining the real-space for...

The universal density functional F of density-functional theory is a complicated and ill-behaved function of the density-in particular, F is not differentiable, making many formal manipulations more complicated. While F has been well characterized in terms of convex analysis as forming a conjugate pair (E, F) with the ground-state energy E via the Hohenberg-Kohn and Lieb variation principles, F...

The orbital-dependent correlation energy functional resulting from second order Kohn-Sham perturbation theory leads to atomic correlation potentials with correct shell structure and asymptotic behavior. The absolute magnitude of the exact correlation potential, however, is greatly overestimated. In addition, this functional is variationally instable, which shows up for systems with nearly degen...

In this article we establish the existence of at least two distinct solutions to singular elliptic equations involving a concave term and critical Caffarelli-Kohn-Nirenberg exponent with sign-changing weight functions.

A system of N vortices in a two-dimensional harmonic trap is considered. The vortices are treated as Yukawa bosons. The problem is solved using the Density functional theory within Kohn-Sham scheme.

A generalization of the Hohenberg-Kohn theorem proves the existence of a density functional for an intrinsic state, symmetry violating, out of which a physical state with good quantum numbers can be projected.

We show that any Lie point symmetry of semilinear Kohn-Laplace equations on the Heisenberg group H with power nonlinearity is a divergence symmetry if and only if the corresponding exponent assumes critical value.

Methyl 3,4-dicarboxy-3-hydroxyeicosanoate (1) was isolated from the acetone extract of the fruiting bodies of Ciborinia camelliae Kohn. The planar structure of 1 was elucidated by spectroscopic methods.

A bounded domain in C with connected Lipschitz boundary is pseudoconvex if the bottom of the essential spectrum of the Kohn Laplacian on the space of (0, q)-forms, 1 ≤ q ≤ n− 1, with L-coefficients is positive.

diels–alder [2+4] cycloaddition products of the reaction between c20 and c4h4x2 or c2o2x2 (x = h, f, cl, ch3, nh2, no2, and oh) were studied atb3lyp level of theory with 6-31g, 6-31g(d, p) and 6-311g(d, p) basis sets. the homo–lumo gaps of kohn–sham orbitals for most of the adducts show evident increase compared with the gap value of c20, suggestive of more stability in the adducts. the thermod...