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We study the finite-size effects on the deconfinement phase transition (DPT) of hot and / or dense hadronic matter, using a simple thermodynamic model based on the assumption of coexistence of confined and deconfined phases in a finite…
An important question in the physics of superconducting nanostructures is the role of thermal fluctuations on superconductivity in the zero-dimensional limit. Here, we probe the evolution of superconductivity as a function of temperature…
Density functional theory (DFT) calculations are used to study the magnetic and ferroelectric properties of Sr$_{1-x}$Ba$_{x}$MnO$_3$, with focus on $x=0.5$, under isotropic volume expansion/compression and biaxial strain. Our results…
Nanoparticle manipulations require a careful analysis of the forces at play. Unfortunately, traditional force measurement techniques based on the particle velocity do not provide a sufficient resolution, while balancing approaches involving…
First-principles calculations combining density-functional theory and continuum solvation models enable realistic theoretical modeling and design of electrochemical systems. When a reaction proceeds in such systems, the number of electrons…
In effective single-electron theories, self-interaction manifests itself through the unphysical dependence of the energy of an electronic state as a function of its occupation, which results in important deviations from the ideal Koopmans…
In exact density functional theory (DFT) the total ground-state energy is a series of linear segments between integer electron points, a condition known as "piecewise linearity". Deviation from this condition is indicative of poor…
Density functional theory (DFT), the most widely adopted method in modern computational chemistry, fails to describe accurately the electronic structure of strongly correlated systems. Here we show that DFT can be formally and practically…
The flat plane condition is the union of two exact constraints in electronic structure theory: i) energetic piecewise linearity with fractional electron removal or addition and ii) invariant energetics with change in electron spin in a half…
The geometrical structure and photoexcitation properties of Zn27-nCdnO27C42 complexes are investigated by density functional theory (DFT) and time-dependent DFT calculations at the PBE0/6-31G*/SDD level of theory. The cohesive energy and…
Density functional theory (DFT) provides a theoretical framework for efficient and fairly accurate calculations of the electronic structure of molecules and crystals. The main features of density functional theory are described and DFT…
We study the structure and morphological changes of fluids that are in contact with solid composites formed by alternating and microscopically wide stripes of two different materials. One type of the stripes interacts with the fluid via…
The addition of porosity to thermoelectric materials can significantly increase the figure of merit, ZT, by reducing the thermal conductivity. Unfortunately, porosity is also detrimental to the thermoelectric power factor in the numerator…
Density functional theory (DFT) is an incredible success story. The low computational cost, combined with useful (but not yet chemical) accuracy, has made DFT a standard technique in most branches of chemistry and materials science.…
Density Functional Theory (DFT) calculations were used to evaluate polarity of group III nitrides, such as aluminum nitride (AlN), gallium nitride (GaN) and indium nitride (InN) providing physically sound quantitative measure of polarity of…
Spherical density functional theory (DFT) is a reformulation of the classic theorems of DFT, in which the role of the total density of a many-electron system is replaced by a set of sphericalized densities, constructed by…
We employ density-functional theory (DFT) in the generalized gradient approximation (GGA) and its extensions GGA+$U$ and GGA+Gutzwiller to calculate the magnetic exchange couplings between pairs of Mn ions substituting Cd in a CdTe crystal…
We consider an "impurity" with a spin degree of freedom coupled to a finite reservoir of non-interacting electrons, a system which may be realized by either a true impurity in a metallic nano-particle or a small quantum dot coupled to a…
A Martian meteorite, magnetic inks, drug targeting, batteries, contrasts for MRI, data storage or even clinical thermo-therapy seem to have no connection, but all have in common a dark mineral called magnetite. However, in each of these…
We formulate the Kohn-Sham density functional theory (KS-DFT) as a statistical theory in which the electron density is deter-mined from an average of correlated stochastic densities in a trace formula. The key idea is that it is sufficient…