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A new approach to the construction of first-principles pseudopotentials is described. The method allows transferability to be improved systematically while holding the cutoff radius fixed, even for large cutoff radii. No...

QUANTUM ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, a...

First-principles simulation, meaning density-functional theory calculations with plane waves and pseudopotentials, has become a prized technique in condensed-matter theory. Here I look at the basics of the suject, give a...

Materias / palabras clave: soft matter, computer simulations, solids, phase transformations, liquid systems, amorphous systems; Science: Physics

Materias / palabras clave: soft condensed matter, biophysics, glass, polymers and plastics, colloid and surface chemistry; Science: Chemistry; Medicine: Medicine (General): Medical physics. Medical radiology. Nuclear medicine; Technology: Chemical...

Materias / palabras clave: modern engineering materials, condensed and soft matter mechanics, micro- and nano-mechanics of materials, material instabilities and fracture; Technology: Mechanical engineering and machinery