相关论文: An Effective-Medium Tight-Binding Model for Silico…
A general method is presented to calculate absolute binding energies of core levels in metals and insulators, based on a penalty functional and an exact Coulomb cutoff method in a framework of the density functional theory. The spurious…
As semiconductor technologies continue to scale down to the nanoscale, the efficient prediction of material properties becomes increasingly critical. The tight-binding (TB) method is a widely used semi-empirical approach that offers a…
We study how to achieve the ultimate power in the simplest, yet non trivial, model of a thermal machine, namely a two-level quantum system coupled to two thermal baths. Without making any prior assumption on the protocol, via optimal…
Understanding the volume dependence of the triton binding energy is an important step towards lattice simulations of light nuclei. We calculate the triton binding energy in a finite cubic box with periodic boundary conditions to leading…
We present a simple activity based on the liquid-drop model which allows secondary school students to explore the uses of mathematical models and gain an intuitive understanding of the concept of binding energy, and in particular the…
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,…
We introduce a unified statistical framework for quantifying system-environment coupling by treating the interaction energy $V_\mathcal{SE}$ as a stochastic variable. Using a reference-particle decomposition, we derive exact, closed-form…
A tight-binding model is fit to first-principles calculations for copper that include structures distorted according to elastic constants and high-symmetry phonon modes. With the resulting model the first-principles-based phonon dispersion…
Quantum simulation offers a promising framework for quantum field theory calculations. Obtaining reliable results, however, requires careful characterization of systematic uncertainties. One important source is the boson truncation error,…
While the ongoing search to discover new high-entropy systems is slowly expanding beyond metals, a rational and effective method for predicting "in silico" the solid solution forming ability of multi-component systems remains yet to be…
The energy density is calculated in coordinate space for $^{12}$C, $^{40}$Ca, $^{48}$Ca, and $^{208}$Pb using a dispersive optical model constrained by all relevant data including the corresponding energy of the ground state. The energy…
We describe an empirical, self-consistent, orthogonal tight-binding model for zirconia, which allows for the polarizability of the anions at dipole and quadrupole levels and for crystal field splitting of the cation d orbitals. This is…
The recently proposed Einstein molecule approach is extended to compute the free energy of molecular solids. This method is a variant of the Einstein crystal method of Frenkel and Ladd[J. Chem. Phys. 81,3188 (1984)]. In order to show its…
We initially consider a single-particle tight-binding model on the Regularized Apollonian Network (RAN). The RAN is defined starting from a tetrahedral structure with four nodes all connected (generation 0). At any successive generations,…
We calculated the total energy of a semiconductor quantum dot which is defined by the trench gate method. In our calculation we used a recently developed energy functional called ``orbital-free energy functional". We compared the total…
We propose a new method for the problems of computing free energy and surface pressure for various statistical mechanics models on a lattice $\Z^d$. Our method is based on representing the free energy and surface pressure in terms of…
Precise theoretical calculations of open-shell atomic systems are critical for extracting fundamental physics parameters from precision experiments. Here we present proof-of-principle calculations illustrating the effectiveness of the…
We propose a method to continually monitor the energy of a quantum system. We show that by having some previous knowledge of the system's dynamics, but not all of it, one can use the measured energy to determine many other quantities, such…
We carry out highly accurate \emph{ab initio} path integral Monte Carlo (PIMC) simulations to directly estimate the free energy of various warm dense matter systems including the uniform electron gas and hydrogen without any nodal…
This position paper advocates a communications-inspired approach to the design of machine learning systems on energy-constrained embedded `always-on' platforms. The communications-inspired approach has two versions - 1) a deterministic…