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.

Age-related differences on a new test of temporal order memory for everyday events.

We developed a new test to examine incidental temporal order memory for a self-generated sequence of tasks one might complete in everyday life. Young and older adults were given 10 cards, each listing a task one might accomplish in a typical day. Participants were asked to self-generate a "to do" list by placing the 10 cards in a sequence representing the order in which they would accomplish the tasks, but were not informed of a subsequent memory test.

Large-Scale Cubic-Scaling Random Phase Approximation Correlation Energy Calculations Using a Gaussian Basis.

We present an algorithm for computing the correlation energy in the random phase approximation (RPA) in a Gaussian basis requiring [Formula: see text] operations and [Formula: see text] memory. The method is based on the resolution of the identity (RI) with the overlap metric, a reformulation of RI-RPA in the Gaussian basis, imaginary time, and imaginary frequency integration techniques, and the use of sparse linear algebra. Additional memory reduction without extra computations can be achieved by an iterative scheme that overcomes the memory bottleneck of canonical RPA implementations.

[Arthroscopic replacement of the anterior cruciate ligament with a double semitendinosus tendon].

At the university hospital of emergency surgery in Innsburck and at the emergency services department of the hospital in Schwaz, anterior cruciate ligament reconstruction was performed in 467 patients between January 1992 and September 1993. In 117 cases, a double semitendinous tendon was used as an autograft. A total of 60 of these patients were followed up at an average of 20 months (13-33) after reconstruction.

[Comminuted open tibial fracture. An alternative treatment method].

The treatment of comminuted fracture of the tibia is one of the problem cases in operative fracture care. In our department we favour stabilization with the aid of interlocking nails, providing absolute fixation of the interlocking screw is possible. The patient is positioned on the Maquet table, and the fracture of the tibia is temporarily reduced by the Goetze percutaneous cerclage wiring technique.