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Density functional theory offers a very accurate way of computing materials properties from first principles. However, it is too expensive for modelling large-scale molecular systems whose properties are, in contrast, computed using…
We demonstrate for the first time that when a methanethiol adsorbed on the regular Cu(111) surface, the dissociative structure is thermodynamically more stable than the intact one. The computational results show that at low temperature the…
A key starting assumption in many classical interatomic potential models for materials is a site energy decomposition of the potential energy surface into contributions that only depend on a small neighbourhood. Under a natural stability…
In recent years, nanostructures with hexagonal polytypes of gold have been synthesised, opening new possibilities in nanoscience and technology. As bulk gold crystallizes in the \textit{fcc} phase, surface effects can play an important role…
In this chapter, we discuss recent advances and new opportunities through methods of machine learning for the field of classical density functional theory, dealing with the equilibrium properties of thermal nano- and micro-particle systems…
Equilibrium atomic configurations and electron energy structure of ethanol adsorbed on the Si (111) surface are studied by the first-principles density functional theory. Geometry optimization is performed by the total energy minimization…
Theoretical calculations based on density functional theory have made significant contributions to our understanding of metal oxides, their surfaces, and the binding of molecules at these surfaces. In this paper we investigate the binding…
First principles calculations based on density functional theory are having an incerasing impact on our understanding of molecule-surface interactions. For example, calculations of the multi-dimensional potential energy surface have…
We have theoretically studied the stability and reconstruction of (111) surfaces of Au, Pt, and Cu. We have calculated the surface energy, surface stress, interatomic force constants, and other relevant quantities by ab initio electronic…
The energetics and structures of physisorbed and chemisorbed alkanethiols on Au(111) have been systematically investigated up to 10 carbon atoms using van der Waals (vdW) corrected density functional theory (DFT) calculations. The role of…
The effective potential of electron--electron interaction and the two-particle \textquotedblleft density--density\textquotedblright\ correlation function have been calculated for a simple semiinfinite metal making allowance for the…
Although free electron models have been established in order to capture the essential physics of interfacial and bulk properties in metals, some issues still remain regarding the application of free electron models to thin metal films. One…
Understanding the local structure of water at the interfaces of metallic electrodes is a key problem in aqueous-based electrochemistry. Nevertheless, a realistic simulation of such setup is challenging, particularly when the electrodes are…
In the work, a modified effective medium theory is constructed for calculating the effective properties of thermoelectric composites with different values of percolation thresholds. It is shown that even at concentrations beyond the…
Classical density-functional theory is employed to study finite-temperature trends in the relative stabilities of one-component quasicrystals interacting via effective metallic pair potentials derived from pseudopotential theory. Comparing…
A first-principles atomic orbital-based electronic structure method is used to investigate the low index surfaces of rutile Titanium Dioxide. The method is relatively cheap in computational terms, making it attractive for the study of oxide…
The success of density functional theory for the description of the adsorption of atoms on surfaces is well established, and based on recent calculations using gradient corrections, it has been shown that it also describes well the…
An accurate prediction of the surface potential at the air-water interface is critical to calculating ion hydration free energies and electrochemical half-cell potentials. Using Density Functional Theory (DFT), model interfacial…
A comprehensive phase diagram of lowest-energy structures and compositions of the rutile TiO_2(110) surface in equilibrium with a surrounding gas phase at finite temperatures and pressures has been determined using density functional theory…
Using a dynamical density functional theory we analyze the density profile of a colloidal liquid near a wall under shear flow. Due to the symmetries of the system considered, the naive application of dynamical density functional theory does…