Publications

Projector augmented-wave method

An approach for electronic structure calculations is described that generalizes both the pseudopotential method and the linear augmented-plane-wave (LAPW) method in a natural wa...

From ultrasoft pseudopotentials to the projector augmented-wave method

The formal relationship between ultrasoft (US) Vanderbilt-type pseudopotentials and Bl\"ochl's projector augmented wave (PAW) method is derived. It is shown that the total energ...

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set

Electric Field Effect in Atomically Thin Carbon Films

We describe monocrystalline graphitic films, which are a few atoms thick but are nonetheless stable under ambient conditions, metallic, and of remarkably high quality. The films...

Self-Consistent Equations Including Exchange and Correlation Effects

From a theory of Hohenberg and Kohn, approximation methods for treating an inhomogeneous system of interacting electrons are developed. These methods are exact for systems of sl...

Clinical features of patients infected with 2019 novel coronavirus in Wuhan, China

A recent cluster of pneumonia cases in Wuhan, China, was caused by a novel betacoronavirus, the 2019 novel coronavirus (2019-nCoV). We report the epidemiological, clinical, labo...

<i>Ab initio</i>molecular dynamics for liquid metals

We present ab initio quantum-mechanical molecular-dynamics calculations based on the calculation of the electronic ground state and of the Hellmann-Feynman forces in the local-d...

Clinical course and risk factors for mortality of adult inpatients with COVID-19 in Wuhan, China: a retrospective cohort study

Since December, 2019, Wuhan, China, has experienced an outbreak of coronavirus disease 2019 (COVID-19), caused by the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2...

A low-cost, high-efficiency solar cell based on dye-sensitized colloidal TiO2 films

THE large-scale use of photovoltaic devices for electricity generation is prohibitively expensive at present: generation from existing commercial devices costs about ten times m...

<i>VESTA 3</i> for three-dimensional visualization of crystal, volumetric and morphology data

VESTA is a three-dimensional visualization system for crystallographic studies and electronic state calculations. It has been upgraded to the latest version, VESTA 3 , implement...

<i>Ab initio</i>molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium

We present ab initio quantum-mechanical molecular-dynamics simulations of the liquid-metal--amorphous-semiconductor transition in Ge. Our simulations are based on (a) finite-tem...

Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation

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...