Related papers: Effective Medium Tight-Binding Theory
A detailed reexamination of the (110) surface structure of rutile TiO2 has been carried out using first-principles total-energy methods. This investigation is in response to a recent high-precision LEED-IV measurement revealing certain…
We present an accurate implementation of total energy calculations into the local density approximation plus dynamical mean-field theory (LDA+DMFT) method. The electronic structure problem is solved through the full potential linear…
The total momentum of a thermodynamically closed system is unique, as is the total energy. Nevertheless, there is continuing confusion concerning the correct form of the momentum and the energy-momentum tensor for an electromagnetic field…
Calculating relative free energies is a topic of substantial interest and has many applications including solvation and binding free energies, which are used in computational drug discovery. However, there remain the challenges of accuracy,…
We describe a self-contained procedure to evaluate the free energy of liquid and solid phases of an alloy system. The free energy of a single-element solid phase is calculated with thermodynamic integration using the Einstein crystal as the…
The recent development of the calculation of specific heat ($C$) of liquids and glasses by first-principles molecular dynamics (MD) simulations is reviewed. Liquid and glass states have common properties in that there is no periodicity and…
Total energies of crystal structures can be calculated to high precision using quantum-based density functional theory (DFT) methods, but the calculations can be time consuming and scale badly with system size. Cluster expansions of total…
A new approach to chemical bonding is introduced in order to provide an improved understanding of the connection between basic quantum mechanics and the covalent pair bond. It's focus is on the fact that the energy of the bond is largely…
We present an efficient \textit{ab initio} method for calculating the electronic structure and total energy of strongly correlated electron systems. The method extends the traditional Gutzwiller approximation for one-particle operators to…
The ground state energy of the 2-D Wigner crystal is determined as a function of the thickness of the electron layer and the crystal structure. The method of evaluating the exchange-correlation energy is tested using known results for the…
Atomistic simulations provide insights into structure-property relations on an atomic size and length scale, that are complementary to the macroscopic observables that can be obtained from experiments. Quantitative predictions, however, are…
We propose an approach for computing the Gibbs free energy difference between phases of a material. The method is based on the determination of the average force acting on interfaces that separate the two phases of interest. This force,…
We consider the thermodynamic properties of systems in contact with an information source and focus on the consequences of energetic cost associated with the exchange of information. To this end we introduce the model of a thermal tape and…
A practical method for finding free energy barriers for transitions in high-dimensional classical and quantum systems is presented and used to calculate the dissociative sticking probability of H2 on a metal surface within transition state…
We study the phase behavior of a nematic liquid crystal confined between a flat substrate with strong anchoring and a patterned substrate whose structure and local anchoring strength we vary. By first evaluating an effective surface free…
In this study, we carried out equilibrium molecular dynamics (EMD) simulations of the liquid-liquid interface between two different Lennard-Jones components with varying miscibility, where we examined the relation between the interfacial…
The various thermodynamic functions dependence on degree of energy band occupation and temperature was studied. The one-band tight binding approximation for the electron energy spectrum was used. The Fermi energy, density of states,…
A phenomenological estimate is derived such that the binding energies of dimesons are expressed as combinations of masses of different mesons and baryons. The estimate is almost model-independent, the only major assumptions being that the…
The unique properties of suspensions containing both active (self-propelling) and passive matter, arising from the nonequilibrium nature of these systems, have been widely studied (e.g., enhanced diffusion, phase separation, and directed…
The energy band structures caused by self-energy shifting that results in bound energy levels broadening and merging in warm dense aluminum and beryllium are observed. An energy band theory for warm dense matter (WDM) is proposed and a new…