Related papers: Effective Medium Tight-Binding Theory
Modern electronic structure theories can predict and simulate a wealth of phenomena in surface science and solid-state physics. In order to allow for a direct comparison with experiment, such ab initio predictions have to be made in the…
The Statistical Multifragmentation Model is modified to incorporate the Helmholtz free energies calculated in the finite temperature Thomas-Fermi approximation using Skyrme effective interactions. In this formulation, the density of the…
According to implicit ligand theory, the standard binding free energy is an exponential average of the binding potential of mean force (BPMF), an exponential average of the interaction energy between the ligand apo ensemble and a rigid…
The purpose of this paper is to extend the Kitaev model to a general dimensional diamond crystal. We define the Hamiltonian by using representations of Clifford algebras. Then we compute the energy functions. We show that the energy…
While recent work towards the development of tight-binding and ab-initio algorithms has focused on molecular dynamics, Monte Carlo methods can often lead to better results with relatively little effort. We present here a multi-step Monte…
An interacting lattice model describing the subspace spanned by a set of strongly-correlated bands is rigorously coupled to density functional theory to enable ab initio calculations of geometric and topological material properties. The…
One contribution to the energy loss of hard partons propagating through a medium as created in ultrarelativistic heavy-ion (A-A) collisions are elastic scattering processes with medium constituents. The magnitude of this energy loss…
Constructing an accurate atomistic model for the high-pressure phases of tin (Sn) is challenging because properties of Sn are sensitive to pressures. We develop machine-learning-based deep potentials for Sn with pressures ranging from 0 to…
We present numerical calculations of the electron effective mass in an interacting, ferromagnetic, two-dimensional electron system. We consider quantum interaction effects associated with the charge-density fluctuation induced many-body…
We use an effective field model (transverse Ising model) to describe the dependence on the temperature of the energy gap of some two-dimensional $(2-D)$ superconducting systems. The order parameter of this model is put in a direct…
Global optimization of transition paths in complex atomic scale systems is addressed in the context of misfit dislocation formation in a strained Ge film on Si(001). Such paths contain multiple intermediate minima connected by minimum…
We present a method which computes many-electron energies and eigenfunctions by a full configuration interaction which uses a basis of atomistic tight-binding wave functions. This approach captures electron correlation as well as atomistic…
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…
Energy loss of energetic ions in solid is crucial in many field, and accurate prediction of the ion stopping power is a long-time goal. Though great efforts have been made, it is still very difficult to find a universal prediction model to…
In order to calculate the effective mass of quasiparticles for a strongly correlated metallic system in which the number of carriers, n, is less than that of atoms (or lattices), l, the metallic system is averaged by one effective charge…
A new reference state for density functional theory, termed the independent atom ansatz, is introduced in this work. This ansatz allows for the exact representation of electron density in terms of non-interacting, atom-localized orbitals.…
This report concerns the energy of a zero-temperature many-body system of spin 1/2 fermions interacting via a two-body potential with a free space infinite scattering length and zero effective range; the Unitary limit. Given the…
An asymptotically exact quantum mechanical calculation of the matrix elements for tunneling through an asymmetric barrier is combined with the two-state statistical model for decay out of superdeformed bands to determine the energy barrier…
We study the energy distribution in the extended resonant level model at equilibrium. Previous investigations [Phys. Rev. B {\bf 89}, 161306 (2014), Phys. Rev. B {\bf 93}, 115318 (2016)] have found, for a resonant electronic level…
Electronic and atomic structures of the clean, and As and Te covered Si(211) surface are studied using pseudopotential density functional method. The clean surface is found to have (2 X 1) and rebonded (1 X 1) reconstructions as stable…