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Showing 1 to 8 of 8 for “"DFT+U"”.
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Hubbard-corrected density functional theory : sensitivity to projection-space and renormalization of Coulomb interaction.
… theory augmented with a Hubbard correction (DFT+U ) has become a widely used framework for modeling materials in which localized d or f electrons give rise to strong electronic correlations. By introducing an explicit on-site Coulomb interaction, DFT+U can substantially improve the …
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Accounting for Strong Electronic Correlation in Metalloproteins
… of where semi-local density functional theory (DFT) --- a go-to method for computational physicists --- fails. The second challenge is that of size: as this thesis will demonstrate, we must consider large cluster models that are thousands of atoms in size, which takes us beyond the reach of both …
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First-principles transition-metal catalysis : efficient and accurate approaches for studying enzymatic systems
… greatly reduced to on average 0.1 eV when the DFT+U approach is implemented as compared against experiment and highly accurate but expensive quantum chemistry. We also improve structural and vibrational properties, ground state spin identification for a given configuration, and qualitative …
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Computational modelling of the electronic and structural properties of chalcopyrite-type semiconductors and platinum group metal chalcogenides
… calculations based on Density Functional Theory (DFT) have been extensively used to study and to describe such properties of many condensed matter systems. In this work, we have utilized DFT to study the electronic properties of eight chalcopyrite-type semiconductors which are transition-metal …
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Density-Functional Theory+Dynamical Mean-Field Theory Study of the Magnetic Properties of Transition-Metal Nanostructures
In this thesis, Density Functional Theory (DFT) and Dynamical Mean-Field Theory (DMFT) approaches are applied to study the magnetic properties of transition metal nanosystems of different sizes and compositions. In particular, in order to take into account dynamical electron correlation effects …
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Multiscale approaches on two-dimensional magnetic materials: from atomistic to mesoscale level
… Hubbard-U corrected Density Functional Theory (DFT+U) and mesoscale models with Monte-Carlo (MC) simulations. Firstly, we performed a high throughput screening over 150 compounds, identifying 59 potential two-dimensional magnets. To computed their critical temperature Tc, we parametrised the …
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Charge Density Waves and Superconductivity in Rare Earth Compounds from First Principles
… the effects of strong correlation (captured with DFT+U simulations) has a nontrivial effect on the susceptibility of these materials to structural distortions. In doped rare earth trihydrides, nuclear quantum effects are found to stabilize the system against structural distortions and allow …
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Improving first principles-based methods for correlated materials modeling
… the widespread use of density functional theory (DFT) as a cost-effective tool for determining the electronic structure of matter has continued to grow in most scientific fields. However, the mean-field description offered by semi-local approximations to the exchangecorrelation (xc) functional …