Related papers: Second-principles method including electron and la…
Accurate modeling of electronic properties of nanostructures is a challenging theoretical problem. Methods making use of continuous media approximation, such as k.p, sometimes struggle to reproduce results obtained with more accurate…
The existence of several 2D materials with heavy atoms in their composition has been recently demonstrated. The electronic and optical properties of these materials can be accurately computed with numerically intensive density functional…
Electron density is a fundamental quantity, which can in principle determine all ground state electronic properties of a given system. Although machine learning (ML) models for electron density based on either an atom-centered basis or a…
A first-principles approach is introduced to calculate electron field emission characteristics of nanostructures, based on the nonequilibrium Green function technique combined with the density functional theory. The method employs…
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…
Impressive advances in the field of molecular spintronics allow one to study electron transport through individual magnetic molecules embedded between metallic leads in the purely quantum regime of single electron tunneling. Besides…
Density-functional perturbation theory (DFPT) is nowadays the method of choice for the accurate computation of linear and non-linear response properties of materials from first principles. A notable advantage of DFPT over alternative…
This work presents a physics-informed neural network approach bridging deep-learning force field and electronic structure simulations, illustrated through twisted two-dimensional large-scale material systems. The deep potential molecular…
The locally self-consistent multiple scattering (LSMS) method can perform efficient first-principles calculations of systems with large number of atoms. In this work, we combine the Kubo-Greenwood equation with LSMS, enabling us to…
General method is suggested to find non-relativistic and relativistic matrix elements of one- and two-electron operators for any number of open shells in atom, requiring neither coefficients of fractional parentage nor unit tensors. It is…
We study the convergence and the stability of fictitious dynamical methods for electrons. First, we show that a particular damped second-order dynamics has a much faster rate of convergence to the ground-state than first-order steepest…
Quantum simulation of the electronic structure problem is one of the most researched applications of quantum computing. The majority of quantum algorithms for this problem encode the wavefunction using $N$ Gaussian orbitals, leading to…
In the first-principles bulk-layer model the superlattice structure and polarization are determined by first-principles computation of the bulk responses of the constituents to the electrical and mechanical boundary conditions in an…
As an aid to the development of hydrogen separation membranes, we predict the temperature dependent phase diagrams using first principles calculations combined with thermodynamic principles. Our method models the phase diagram without…
Atomistic simulations hold significant value in clarifying crucial phenomena such as phase transitions and energy transport in materials science. Their success stems from the presence of potential energy functions capable of accurately…
The plasma-material interactions present in multiple fusion and propulsion concepts between the flow of plasma through a channel and a material wall drive the emission of secondary electrons. This emission is capable of altering the…
In this work we present a new method for the calculation of the electrostrictive properties of materials using density functional theory. The method relies on the thermodynamical equivalence, in a dielectric, of the quadratic mechanical…
First-principles alloy theory is used to establish the $\gamma$-surface of Fe-Cr-Ni alloys as function of chemical composition and temperature. The theoretical stacking fault energy (SFE) versus chemistry and temperature trends agree well…
Accurate band offsets are essential for predictive continuum modeling of nanostructures such as quantum wells and quantum dots formed in strained Si/Si1-xGex and Ge/Si1-xGex heterostructures. Experimental offset data for these systems…
Spin fluctuations have a substantial influence on the electron and lattice behaviors in magnetic materials, which, however, is difficult to be tracked properly by prevalent first-principles methods. We propose a versatile self-adaptive…