相关论文: An Effective-Medium Tight-Binding Model for Silico…
We present a simple analytic scheme for calculating the binding energy of excitons in semiconductors that takes full account of the existing anisotropy in the effective mass, as a complement to the qualitative treatment in most textbooks.…
Tight-binding models provide great insight and are a low-cost alternative to \emph{ab initio} methods for calculation of a material's electronic structure. These models are used to calculate optical responses, including nonlinear optical…
Fast and accurate evaluation of free energy has broad applications from drug design to material engineering. Computing the absolute free energy is of particular interest since it allows the assessment of the relative stability between…
One reason that free energy difference calculations are notoriously difficult in molecular systems is due to insufficient conformational overlap, or similarity, between the two states or systems of interest. The degree of overlap is…
We present an extension of Alchemical Transfer Method (ATM) for the estimation of relative binding free energies of molecular complexes applicable to conventional as well as scaffold-hopping alchemical transformations. The method, named…
We present a Monte Carlo simulation technique by which the free energy of disordered systems can be computed directly. It is based on thermodynamic integration. The central idea is to construct an analytically solvable reference system from…
We demonstrate the accurate calculation of entropies and free energies for a variety of liquid metals using an extension of the two phase thermodynamic (2PT) model based on a decomposition of the velocity autocorrelation function into…
The principles behind the computation of protein-ligand binding free energies by Monte Carlo integration are described in detail. The simulation provides gas-phase binding free energies that can be converted to aqueous energies by solvation…
We generalize solid-state tight-binding techniques for the spectral analysis of large superconducting circuits. We find that tight-binding states can be better suited for approximating the low-energy excitations than charge-basis states, as…
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…
We present a high statistics lattice calculation of the B--meson binding energy $\overline{\Lambda}$ of the heavy--quark inside the pseudoscalar B--meson. Our numerical results have been obtained from several independent numerical…
Several research groups have recently reported {\em ab initio} calculations of the melting properties of metals based on density functional theory, but there have been unexpectedly large disagreements between results obtained by different…
A method is presented for calculating binding energies and other properties of extended interacting systems using the projected density of transitions (PDoT) which is the probability distribution for transitions of different energies…
We present calculations of the free energy, and hence the melting properties, of a simple tight-binding model for transition metals in the region of d-band filling near the middle of a d-series, the parameters of the model being designed to…
Parameterized tight-binding models fit to first principles calculations can provide an efficient and accurate quantum mechanical method for predicting properties of molecules and solids. However, well-tested parameter sets are generally…
Employing a local formula for the electron-electron interaction energy, we derive a self-consistent approximation for the total energy of a general $N$-electron system. Our scheme works as a local variant of the Thomas-Fermi approximation…
The Alchemical Transfer Method (ATM) for the calculation of standard binding free energies of non-covalent molecular complexes is presented. The method is based on a coordinate displacement perturbation of the ligand between the receptor…
The challenge of finding an absolute reference energy from first-principles simulations to realigning semiconductor's valence band-top and conduction band-bottom, a theoretical methodology is proposed based on plane-wave calculations as…
In the empirical tight-binding approach we study the electronic states in spherical SiGe nanocrystals embedded in SiO2 matrix. The energy and valley structure is obtained as a function of Ge composition and nanocrystal size. The…
The behaviour of molecules in space is to a large extent governed by where they freeze out or sublimate. The molecular binding energy is thus an important parameter for many astrochemical studies. This parameter is usually determined with…