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Calculating liquid energy and heat capacity in general form is an open problem in condensed matter physics. We develop a recent approach to liquids from the solid state by accounting for the contribution of anharmonicity and thermal…
Within the framework of density functional theory (DFT), the total energy of crystal structures is calculated at zero temperature. Herein, we briefly discuss the DFT-based lattice-dynamics approach for computing crystal free energy, the…
We introduce and study a generalized energy conservation relation for scattering of time-modulated waves, where conventional energy conservation does not hold. Based on this relation, we derive an optical theorem and compute the active…
The energetics of mixing and defect ordering in solid solutions of fluorite-structured ThO$_{2}$ with oxides of trivalent cations (Sc, In, Y, Nd, La) are investigated by electronic density-functional-theory (DFT). Through DFT calculations…
Multicomponent nanoparticles can be synthesized with either homogeneous or phase-segregated architectures depending on the synthesis conditions and elements incorporated. To understand the parameters that determine their structural fate,…
Molecular crystals play a central role in a wide range of scientific fields, including pharmaceuticals and organic semiconductor devices. However, they are challenging systems to model accurately with computational approaches because of a…
We present accurate many-body results of the electronic densities in several solid materials, including Si, NaCl, and Cu. These results are obtained using the ab initio auxiliary-field quantum Monte Carlo (AFQMC) method working in a…
Inelastic scattering experiments are key methods for mapping the full dispersion of fundamental excitations of solids in the ground as well as non-equilibrium states. A quantitative analysis of inelastic scattering in terms of phonon…
The total energy and electron addition and removal spectra can in principle be obtained exactly from the one-body Green's function. In practice, the Green's function is obtained from an approximate self-energy. In the framework of many-body…
In this paper, a new method based on Greens function theory and Fourier transform analysis has been proposed for calculating band structure with high accuracy and low processing time. This method utilizes sampling of potential energy in…
In this work we introduce a procedure to find localized structures with finite energy. We start dealing with global monopoles, and add a new contribution to the potential of the scalar fields, to balance the contribution of the angular…
In this research, we examine the electronic, magnetic, and lattice properties of the Fe$_4$(P$_2$O$_7$)$_3$ compound using the first principles calculations based on the density functional theory. The crystal lattice has a monoclinic…
In this paper I propose a new model for representing the formation energies of multicomponent crystalline alloys as a function of atom types. In the cases when displacements of atoms from their equilibrium positions are not large, the…
Complex organic molecules (COMs) have been identified in different environments in star- forming regions. Laboratory studies show that COMs form in the solid state, on icy grains, typically following a non-energetic (atom-addition) or…
While first-principles calculations of electrode-molecule binding play an indispensable role in obtaining atomic-level understanding in surface science and electrochemistry, a significant challenge remains because the adsorption energy is…
The electronic band structures and optical properties of cubic, tetragonal, and monoclinic phases of HfO2 are calculated using the first-principles linear augmented plane-wave method, within the density functional theory and generalized…
We present an unambiguous formulation for the total energy density within density-functional theory. We propose that it be used as a tool for the interpretation of computed energy and electronic structure changes during structural…
Numerous different crystal structures of Ta2O5 are reported in literature. Although experimentally and computationally obtained lattice parameters and mechanical properties are in excellent agreement there is a pronounced deviation when it…
An ab initio Wannier-function-based approach to electronic ground-state calculations for crystalline solids is outlined. In the framework of the linear combination of atomic orbitals method the infinite character of the solid is rigorously…
To investigate Casimir electromagnetic interaction in $N$ bodies, we implement multiple $\delta$-function plates with electric and magnetic properties. We use their optical properties to study the Casimir energy between the plates by…