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.

A survey of exercise professionals' barriers and facilitators to working with stroke survivors.

Stroke survivors (SSs) are largely inactive despite the benefits of exercise. Exercise professionals (EPs), skilled in exercise prescription and motivation, may have a role in promoting exercise among SSs. However, the number of EPs working with SSs is estimated to be low.

Chemotherapy induced peripheral neuropathy: the modified total neuropathy score in clinical practice.

Background: Chemotherapy-induced peripheral neuropathy (CIPN) is a common, potentially reversible side effect of some chemotherapeutic agents. CIPN is associated with decreased balance, function and quality of life (QoL). This association has to date been under-investigated.

Recruitment to clinical trials of exercise: challenges in the peripheral arterial disease population.

Objectives: To describe recruitment to a randomised controlled trial of a 12-week (twice-weekly) supervised exercise programme for patients with peripheral arterial disease (PAD). PAD is a chronic, progressive disease with a significant cardiovascular and cerebrovascular risk burden, and exercise is an effective primary management approach.

Method: Potential patients were identified from the Non-Invasive Vascular Laboratory records and invited to participate in the study.

One-year effect of a supervised exercise programme on functional capacity and quality of life in peripheral arterial disease.

Purpose: Peripheral arterial disease (PAD) is a chronic, progressive disease with a significant cardiovascular and cerebrovascular risk burden and a considerable impact on functional capacity and quality of life (QoL). Exercise programmes result in significant improvements in walking distances but long-term effects are uncertain. The aim of this study was to assess the one-year effects of participation in a 12-week supervised exercise programme on functional capacity and QoL for PAD patients.

Auxiliary Density Matrix Methods for Hartree-Fock Exchange Calculations.

The calculation of Hartree-Fock exchange (HFX) is computationally demanding for large systems described with high-quality basis sets. In this work, we show that excellent performance and good accuracy can nevertheless be obtained if an auxiliary density matrix is employed for the HFX calculation. Several schemes to derive an auxiliary density matrix from a high-quality density matrix are discussed.

Exercise-based interventions and health-related quality of life in intermittent claudication: a 20-year (1989-2008) review.

Peripheral arterial disease (PAD) is a chronic, progressive disease with significant cardiovascular risk. Symptoms include pain in leg muscles on walking, relieved by rest (intermittent claudication). Treatment aims to maintain or improve quality of life (QoL) by minimising ischaemic symptoms and preventing progression to vascular occlusion.

Robust Periodic Hartree-Fock Exchange for Large-Scale Simulations Using Gaussian Basis Sets.

Hartree-Fock exchange with a truncated Coulomb operator has recently been discussed in the context of periodic plane-waves calculations [Spencer, J.; Alavi, A. Phys.

Ab initio molecular dynamics using hybrid density functionals.

Ab initio molecular dynamics simulations with hybrid density functionals have so far found little application due to their computational cost. In this work, an implementation of the Hartree-Fock exchange is presented that is specifically targeted at ab initio molecular dynamics simulations of medium sized systems. We demonstrate that our implementation, which is available as part of the CP2K/Quickstep program, is robust and efficient.

[Duodenal complications of rheumatoid purpura. Endoscopic aspects].

The aim of this work was to describe the endoscopic features and clinical outcome of the duodenal complications in anaphylactoid purpura. Over a 3-year period, 20 patients were hospitalized in our unit because of purpura rheumatica. Duodenal complications occurred in 5 cases warranting endoscopic assessment.