Tight-binding approximations to time-dependent density functional theory: A fast approach for the calculation of electronically excited states

We propose a new method of calculating electronically excited states that combines a density functional theory based ground state calculation with a linear response treatment that employs approximations used in the time-dependent density functional based tight binding (TD-DFTB) approach. The new method termed time-dependent density functional theory TD-DFT+TB does not rely on the DFTB parametrization and is therefore applicable to systems involving all combinations of elements. We show that the new method yields UV/Vis absorption spectra that are in excellent agreement with computationally much more expensive TD-DFT calculations. Errors in vertical excitation energies are reduced by a factor of two compared to TD-DFTB

An evaluation of the density functional approach in the zero order regular approximation for relativistic effects: Magnetic interactions in small metal compounds

The density functional approach was evaluated for electron spin resonance (ESR) parameters in the relativistic zero order regular approximation in small metal compounds. The effects of spin-orbit coupling and spin polarization on the magnetic hyperfine interaction were investigated. It was shown that relativistic effects in the calculation of the hyperfine parameters were large not only for the heavy metals but also for ligands bound to heavy elements due to secondary effects

Overview of retrospective data harmonisation in the MINDMAP project : process and results

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Green spaces, subjective health and depressed affect in middle-aged and older adults: a cross-country comparison of four European cohorts.

BACKGROUND: Studies on associations between urban green space and mental health have yielded mixed results. This study examines associations of green space exposures with subjective health and depressed affect of middle-aged and older adults in four European cohorts. METHODS: Data came from four Western-European and Central-European ageing cohorts harmonised as part of the Mindmap project, comprising 16 189 adults with an average age of 50-71 years. Green space exposure was based on the distance to the nearest green space and the amount of green space within 800 m buffers around residential addresses. Cohort-specific and one-step individual participant data (IPD) meta-analyses were used to examine associations of green space exposures with subjective health and depressed affect. RESULTS: The amount of green spaces within 800 m buffers was lowest for Residential Environment and CORonary heart Disease (Paris, 15.0 hectares) and highest for Health, Alcohol and Psychosocial factors In Eastern Europe (Czech Republic, 35.9 hectares). IPD analyses indicated no evidence of an association between the distance to the nearest green space and depressed affect (OR 0.98, 95% CI 0.96 to 1.00) or good self-rated health (OR 1.01, 95% CI 0.99 to 1.02). Likewise, the amount of green space within 800 m buffers did not predict depressed affect (OR 0.98, 95% CI 0.96 to 1.00) or good self-rated health (OR 1.01, 95% CI 0.99 to 1.02). Findings were consistent across all cohorts. CONCLUSIONS: Data from four European ageing cohorts provide no support for the hypothesis that green space exposure is associated with subjective health or depressed affect. While longitudinal evidence is required, these findings suggest that green space may be less important for older urban residents

Green spaces, subjective health and depressed affect in middle-aged and older adults: A cross-country comparison of four European cohorts

Background: Studies on associations between urban green space and mental health have yielded mixed results. This study examines associations of green space exposures with subjective health and depressed affect of middle-aged and older adults in four European cohorts. Methods: Data came from four Western-European and Central-European ageing cohorts harmonised as part of the Mindmap project, comprising 16 189 adults with an average age of 50-71 years. Green space exposure was based on the distance to the nearest green space and the amount of green space within 800 m buffers around residential addresses. Cohort-specific and one-step individual participant data (IPD) meta-analyses were used to examine associations of green space exposures with subjective health and depressed affect. Results: The amount of green spaces within 800 m buffers was lowest for Residential Environment and CORonary heart Disease (Paris, 15.0 hectares) and highest for Health, Alcohol and Psychosocial factors In Eastern Europe (Czech Republic, 35.9 hectares). IPD analyses indicated no evidence of an association between the distance to the nearest green space and depressed affect (OR 0.98, 95% CI 0.96 to 1.00) or good self-rated health (OR 1.01, 95% CI 0.99 to 1.02). Likewise, the amount of green space within 800 m buffers did not predict depressed affect (OR 0.98, 95% CI 0.96 to 1.00) or good self-rated health (OR 1.01, 95% CI 0.99 to 1.02). Findings were consistent across all cohorts. Conclusions: Data from four European ageing cohorts provide no support for the hypothesis that green space exposure is associated with subjective health or depressed affect. While longitudinal evidence is required, these findings suggest that green space may be less important for older urban residents

Stressors and resources mediate the association of socioeconomic position with health behaviours

Peer reviewedPublisher PD

Social and physical neighbourhood characteristics and loneliness among older adults: Results from the MINDMAP project

Background: Loneliness is associated with several adverse mental and physical health outcomes in older adults. Previous studies have shown that a variety of individual-level and perceived area-level characteristics are associated with loneliness. This study examined the associations of objectively measured social and physical neighbourhood characteristics with loneliness. Methods: We used cross-sectional data from 1959 older adults (63-98 years) who participated in the Longitudinal Ageing Study Amsterdam (LASA; wave 2011/12) and the Health and Living Conditions of the Population of Eindhoven and Surroundings study (GLOBE; wave 2014) in the Netherlands. Study-specific loneliness scores were harmonised across both cohort studies and divided into tertiles denoting low, medium and high levels of loneliness. Objectively measured neighbourhood characteristics, including area-level percentages of low educated residents, social security beneficiaries and unoccupied dwellings, average income, crime levels and land use mix, were linked to individual-level data. Multinomial logistic regression analyses were conducted to examine the associations of interest. Results: There was no statistical evidence for

Gender, marital and educational inequalities in mid-to late-life depressive symptoms: Cross-cohort variation and moderation by urbanicity degree

Background: Although ageing populations are increasingly residing in cities, it is unknown whether depression inequalities are moderated by urbanicity de

Two-component GWGW calculations: Cubic scaling implementation and comparison of vertex corrected and partially self-consistent GWGW variants

We report an all-electron, atomic orbital (AO) based, two-component (2C) implementation of the $GW$ approximation (GWA) for closed-shell molecules. Our algorithm is based on the space-time formulation of the GWA and uses analytical continuation of the self-energy, and pair-atomic density fitting (PADF) to switch between AO and auxiliary basis. By calculating the dynamical contribution to the $GW$ self-energy at a quasi-one-component level, our 2C $GW$ algorithm is only about a factor of two to three slower than in the scalar relativistic case. Additionally, we present a 2C implementation of the simplest vertex correction to the self-energy, the statically screened $G3W2$ correction. Comparison of first ionization potentials of a set of 67 molecules with heavy elements (a subset of the SOC81 set) calculated with our implementation against results from the WEST code reveals mean absolute deviations of around 70 meV for $G_0W_0$@PBE and $G_0W_0$@PBE0. These are most likely due to technical differences in both implementations, most notably the use of different basis sets, pseudopotential approximations, different treatment of the frequency dependency of the self-energy and the choice of the 2C-Hamiltonian. Finally, we assess the performance of some (partially self-consistent) variants of the GWA for the calculation of first IPs by comparison to vertical experimental reference values. $G_0W_0$PBE0 (25 \% exact exchange) and $G_0W_0$BHLYP (50 \% exact exchange) perform best with mean absolute deviations (MAD) of about 200 meV. Eigenvalue-only self-consistent $GW$ (ev$GW$) and quasi-particle self-consistent $GW$ (qs$GW$) significantly overestimate the IPs. Perturbative $G3W2$ corrections improve the agreement with experiment in cases where $G_0W_0$ alone underestimates the IPs. With a MAD of only 140 meV, 2C-$G_0W_0$PBE0 + $G3W2$ is in best agreement with the experimental reference values.Comment: Version with recalculated results due to a bug in the code with which the original results where produce