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Langreth and Mehl (LM) and co-workers have developed a useful spin-density functional for the correlation energy of an electronic system. Here the LM functional is improved in two ways: (1) The natural separation between...

We develop the embedded-atom method [Phys. Rev. Lett. 50, 1285 (1983)], based on density-functional theory, as a new means of calculating ground-state properties of realistic metal systems. We derive an expression for th...

A simple formulation of a generalized gradient approximation for the exchange and correlation energy of electrons has been proposed by Perdew, Burke, and Ernzerhof (PBE) [Phys. Rev. Lett. 77, 3865 (1996)]. Subsequently Z...

A density functional theory database of hydrogen chemisorption energies on close packed surfaces of a number of transition and noble metals is presented. The bond energies are used to understand the trends in the exchang...

A computational method for partitioning a charge density grid into Bader volumes is presented which is efficient, robust, and scales linearly with the number of grid points. The partitioning algorithm follows the steepes...

We present a new algorithm, called marching cubes, that creates triangle models of constant density surfaces from 3D medical data. Using a divide-and-conquer approach to generate inter-slice connectivity, we create a cas...

We present a new algorithm, called marching cubes , that creates triangle models of constant density surfaces from 3D medical data. Using a divide-and-conquer approach to generate inter-slice connectivity, we create a ca...

Materie / parole chiave: functional interfaces, functional surfaces, 2d materials, membranes, coating materials, biointerfaces; Science: Physics; Technology

Materie / parole chiave: advanced manufacturing, precision instruments, biomedical technologies, digital production technologies, functional surfaces, nanofabrication; Technology: Manufactures; Technology: Engineering (General). Civil engineerin...

Materie / parole chiave: preparation, functionalization and modification of surfaces and interfaces, 2d materials and heterostructures, surface and interface physics; Science: Physics

Materie / parole chiave: nanomaterials, functional materials, theories, computations, atomic and molecular, surfaces and interfaces; Science: Chemistry; Science: Physics

Materie / parole chiave: functional materials, surfaces, interfaces, catalysis, nanostructured materials, membrane materials; Technology: Electrical engineering. Electronics. Nuclear engineering: Materials of engineering and construction. Mechan...

Generalized gradient approximations (GGA's) seek to improve upon the accuracy of the local-spin-density (LSD) approximation in electronic-structure calculations. Perdew and Wang have developed a GGA based on real-space c...