Related papers: Electronic structure methods: Augmented Waves, Pse…
We formulate a Hartree-Fock-LAPW method for electronic band structure calculations. The method is based on the Hartree-Fock-Roothaan approach for solids with extended electron states and closed core shells where the basis functions of…
We used our previously implemented GW approximation (GWA) based on the all-electron full-potential projector augmented wave (PAW) method to study the optical properties of small, medium and large-band-gap semiconductors: Si, GaAs, AlAs,…
A method is proposed to find the wave function of an electron moving infinitely in the field of an arbitrary 1D layer structure with two different homogeneous semi-infinite boundaries. It is shown that in general the problem reduces to…
Potential energy surfaces of electron dynamics (ePES) are constructed from a model of localized electron wave packets (eWP) with non-orthogonal valence-bond (VB) spin coupling and applied to quantum dynamics simulations of high harmonic…
We investigate the propagation of a piezoelectric surface acoustic wave (SAW) across a GaAs/Al$_X$Ga$_{1-X}$As heterostructure surface, on which there is fixed a metallic split-gate. Our method is based on a finite element formulation of…
Extended Lagrangian Born-Oppenheimer molecular dynamics [Niklasson, Phys. Rev. Lett. 100 123004 (2008)] has been generalized to the propagation of the electronic wavefunctions. The technique allows highly efficient first principles…
In this paper, we propose and analyze semi-implicit numerical schemes for the stochastic wave equation (SWE) with general nonlinearity and multiplicative noise. These numerical schemes, called stochastic scalar auxiliary variable (SAV)…
Matter wave interferometry is becoming an increasingly important technique in quantum metrology. However, unlike its photonic counterpart, this technique relies on the interference of particles possessing a non-zero rest mass and an…
New method for ab initio calculations of the properties of large size system based on phase-amplitude functional is presented. It is shown that Schrodinger equation for many electrons complex system including large size molecules, or…
Electronic resonances are states that are unstable towards loss of electrons. They play critical roles in high-energy environments across chemistry, physics, and biology but are also relevant to processes under ambient conditions that…
Elastic full-waveform inversion (EFWI) is a process used to estimate subsurface properties by fitting seismic data while satisfying wave propagation physics. The problem is formulated as a least-squares data fitting minimization problem…
We present an efficient implemention of a non-equilibrium Green function (NEGF) method for self-consistent calculations of electron transport and forces in nanostructured materials. The electronic structure is described at the level of…
We studied the structural and the electronic properties of small Mo clusters (n = 2 ~ 8) via projector augmented wave pseudopotential calculations using plane wave basis functions. Our results show that the 4s- and 4p-semicore states play…
The realistic description of correlated electron systems has taken an important step forward a few years ago as the combination of density functional methods and the dynamical mean-field theory was conceived. This framework allows access to…
Power systems usually go through electromagnetic and electromechanical transient processes after different disturbances. Learning the characteristics and the differences between them are important but not easy for students majoring in power…
One of the goals in the development of large scale electronic structure methods is to perform calculations explicitly for a localised region of a system, while still taking into account the rest of the system outside of this region. An…
The study of electron acoustic waves (EAWs) and their associated solitary structure in semiconductor quantum plasma doped with nanoparticle clusters have been carried out. The system consists of cold and hot electrons, holes, and stationary…
Quantum nanostructures offer crucial applications in electronics, photonics, materials, drugs, etc. For accurate design and analysis of nanostructures and materials, simulations of the Schrodinger or Schrodinger-like equation are always…
Highly accurate experimental structure factors of silicon are available in the literature, and these provide the ideal test for any \emph{ab initio} method for the construction of the all-electron charge density. In a recent paper [J. R.…
The ultimate goal of electronic structure calculations is to make the left and right hand sides of the titled ``equation'' as close as possible. This requires high-precision treatment of relativistic, correlation, and quantum…