Related papers: Effective Medium Tight-Binding Theory
We present a new, mathematically rigorous, method suitable for bound state and scattering processes calculations for various three atomic or molecular systems where the underlying forces are of a hard-core nature. We employed this method to…
On the basis of the extended classical elasticity theory, we propose universal semi-empirical analytical expressions for the energy and the equation of state for poly-crystalline solids. The validation of the relations has been made by…
The process of deriving an interatomic potentials represents an attempt to integrate out the electronic degrees of freedom from the full quantum description of a condensed matter system. In practice it is the derivatives of the interatomic…
We have recently employed periodic Anderson model with electron-phonon interactions to describe Cerium volume collapse ($\gamma \rightarrow \alpha$ transition) under pressure. To describe the volume collapse transition in Cerium, we have…
We present the first systematic nonlocal dispersive optical model analysis using both bound-state and scattering data of $^{16,18}$O, $^{40,48}$Ca, $^{58,64}$Ni, $^{112,124}$Sn, and $^{208}$Pb. In all systems, roughly half the total nuclear…
We propose a new method to compute the free energy or enthalpy of fluids or disordered solids by computer simulation . The main idea is to construct a reference system by freezing one representative configuration, and then carry out a…
An effective field theory approach is developed for calculating the thermodynamic properties of a field theory at high temperature $T$ and weak coupling $g$. The effective theory is the 3-dimensional field theory obtained by dimensional…
The massively parallel computation of absolute binding free energy with a well-equilibrated system (MP-CAFEE) has been developed [H. Fujitani, Y. Tanida, M. Ito, G. Jayachandran, C. D. Snow, M. R. Shirts, E. J. Sorin, and V. S. Pande, J.…
The tight binding model is a minimalistic electronic structure model for predicting properties of materials and molecules. For insulators at zero Fermi-temperature we show that the potential energy surface of this model can be decomposed…
Certain classes of strongly correlated systems promise high thermopower efficiency, but a full understanding of correlation effects on the Seebeck coefficient is lacking. This is partly due to limitations of Boltzmann-type approaches. One…
A new scheme for constructing approximate effective electron potentials within density-functional theory is proposed. The scheme consists of calculating the effective potential for a series of reference systems, and then using these…
We investigate connections between the continuum and atomistic descriptions of deformable crystals, using certain interesting results from number theory. The energy of a deformed crystal is calculated in the context of a lattice model with…
The electronic structure of a single monatomic gold wire is presented for the first time. It has been obtained with state-of-the-art ab-initio full-potential density-functional (DFT) LMTO (linearized muffin-tin orbital) calculations taking…
The field (geometrical) theory of specific heat is based on the universal thermal sum, a new mathematical tool derived from the evolution equation in the Euclidean four-dimensional spacetime, with the closed time coordinate. This theory…
The binding-energy differences for $^{163}\mathrm{Ho}^{q+}$ and $^{163}\mathrm{Dy}^{q+}$ ions with ionization degrees $q = 38$, $39$, and $40$ are calculated. The calculations are performed using the large-scale relativistic…
We present data-driven simulations for gold nanostructures, and develop a model that links total energy to geometrical features of the particle, with the ultimate goal of deriving reliable edge energies of gold. Assuming that the total…
We used a thermodynamic integration scheme, which is specifically designed for disordered systems, to compute the interfacial free energy of the solid-liquid interface in the hard-sphere model. We separated the bulk contribution to the…
A new approximate method to calculate exchange-correlation contributions in the framework of first-principles tight-binding molecular dynamics methods has been developed. In the proposed scheme on-site (off-site) exchange-correlation matrix…
Calculating free energy differences is a topic of substantial interest and has many applications including molecular docking and hydration, solvation, and binding free energies which is used in computational drug discovery. However, in…
The melting of elemental solids is modelled as a dislocation-mediated transition on a lattice. Statistical mechanics of linear defects is used to obtain a new relation between melting temperature, crystal structure, atomic volume, and shear…