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Predictions of observable properties by density-functional theory calculations (DFT) are used increasingly often in experimental condensed-matter physics and materials engineering as data. These predictions are used to analyze recent…

The stationary functional of the all-electron density functional plus dynamical mean field theory (DFT+DMFT) formalism to perform free energy calculations and structural relaxations is implemented for the first time. Here, the first order…

Accurate computational predictions of band gaps are of practical importance to the modeling and development of semiconductor technologies, such as (opto)electronic devices and photoelectrochemical cells. Among available electronic-structure…

The importance of many-body effects on electronic and magnetic properties and stability of different structural phases was studied in novel iron oxide - Fe$_2$O. It was found that while Hubbard repulsion hardly affects the electronic…

We perform a critical assessment of the accuracy of DFT-based methods in predicting stable phases within the Co-Pt binary alloy. Statistical mechanical analysis applied to zero kelvin DFT predictions yields finite-temperature results that…

Odd diffusion breaks time-reversal symmetry in overdamped systems through transverse probability currents while preserving equilibrium steady states. In this work, we develop a dynamical density functional theory (DDFT) for dense…

Density functional theory (DFT), including its extensions designed to treat strongly correlated localized electron systems such as DFT+$U$ and DFT+dynamical mean field theory, has proven exceedingly useful in studying the magnetic…

The ground-state 4f fine-structure levels in the intrinsic optical transition gaps between the 2p and 5d orbitals of lanthanide sesquioxides (Ln2O3, Ln=La...Lu) were calculated by a two-way crossover search for the U parameters for DFT+U…

We use density functional theory (DFT) to study the thermodynamic stability and migration of copper ions and small clusters embedded in amorphous silicon dioxide. We perform the calculations over an ensemble of statistically independent…

Uranium dioxide (UO$_2$) remains a formidable challenge for first-principles approaches, due to the complex interplay among spin-orbit coupling, Mott physics, magnetic ordering, and crystal distortions. Here we use DFT+$U$ to explore UO$_2$…

We present a Density Functional Theory (DFT) study of the structural and electronic properties of bare rutile VO$_{2}$(110) surfaces and its oxygen-rich terminations. We discuss the performance of various DFT functionals, including PBE,…

In this study, novel exact solutions of the Duffing equation with their phase portraits have been proposed and reasoned. It is shown that phase trajectories are initially elliptical and become distorted in the unstable area within the…

Metal-organic frameworks (MOFs) are promising materials for methane capture due to their high surface area and tunable properties. Metal substitution represents a powerful strategy to enhance MOF performance, yet systematic exploration of…

Transition metal oxide heterostructures often, but by far not always, exhibit strong electronic correlations. State-of-the-art calculations account for these by dynamical mean field theory (DMFT). We discuss the physical situations in which…

Adsorbed transition metal atoms can have partially filled $d$- or $f$-shells due to strong on-site Coulomb interaction. Capturing all effects originating from electron correlation in such strongly correlated systems is a challenge for…

Manipulating oxygen vacancies in strongly correlated rare-earth nickelate perovskites (RNiO$_3$) enables the tuning of their elusive metal-insulator transition (MIT), providing a better handle for control over their electronic properties.…

First principles density functional theory (DFT) is used to investigate the electronic structure of \beta-MnO2. From collinear spin polarized calculations we find that DFT+U_Eff predicts a gapless ferromagnet in contrast with experiment…

Herein we employed high-resolution spectroscopic techniques in combination with periodic ab initio density functional theory (DFT) calculations to establish the different polarization processes for a porous copper-based MOF, termed HKUST-1.…

The metal-insulator transition (MIT) of VO2 is discussed with particular emphasis on the structural instability of the rutile compounds toward dimerization. Ti substitution experiments reveal that the MIT is robust up to 20% Ti…

Atomically precise metal nanoclusters bridge the molecular and bulk regimes, but designing bimetallic motifs with targeted stability and reactivity remains challenging. Here we combine density functional theory (DFT) and physics-grounded…