CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations.

CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is especially aimed at massively parallel and linear-scaling electronic structure methods and state-of-the-art ab initio molecular dynamics simulations. Excellent performance for electronic structure calculations is achieved using novel algorithms implemented for modern high-performance computing systems.

Low-Scaling with Benchmark Accuracy and Application to Phosphorene Nanosheets.

is an accurate method for computing electron addition and removal energies of molecules and solids. In a conventional implementation, however, its computational cost is () in the system size , which prohibits its application to many systems of interest. We present a low-scaling algorithm with notably improved accuracy compared to our previous algorithm [ , , 306-312].

Aspects of Executive Dysfunction and Racial/Ethnic Minority Status Are Associated With Unemployment Duration in Veterans With a History of Mild-to-Moderate Traumatic Brain Injury.

Objective: To examine demographic, psychiatric symptom, and neuropsychological performance factors associated with duration of unemployment in Iraq/Afghanistan Veterans with a history of mild-to-moderate traumatic brain injury (TBI).

Design: Cross-sectional, secondary data analysis of baseline measures in a supported employment study.

Setting: VA medical center.

Predictors of work outcomes following supported employment in veterans with a history of traumatic brain injury.

Background: The effects of traumatic brain injury (TBI) on return to work have been the focus of many clinical studies in recent years. Veterans with a history of TBI may be at increased risk of unemployment.

Objective: We sought to understand predictors of work outcomes for Veterans with a history of TBI who received evidence-based supported employment.

Neurocognition, psychiatric symptoms, and lifetime homelessness among veterans with a history of traumatic brain injury.

We retrospectively investigated archival clinical data, including correlates of lifetime homelessness, in 503 Veterans with a history of traumatic brain injuries (86.5% mild) who completed neuropsychological evaluations and passed performance validity tests. The 471 never-homeless and 32 ever-homeless Veterans were compared on demographic factors, TBI severity, psychiatric diagnosis, subjective symptoms, and neuropsychological functioning.