Related papers: Efficient Band Structure Calculation for Transitio…
For electromagnetic transient (EMT) simulation of a power system, a state-space-based approach needs to solve state-space EMT equations by using numerical integration methods, e.g., the Euler method, Runge-Kutta methods, and…
Stochastic electronic structure theories, e.g., Quantum Monte Carlo methods, enable highly accurate total energy calculations which in principle can be used to construct highly accurate potential energy surfaces. However, their stochastic…
The package fhi98PP allows one to generate norm-conserving pseudopotentials adapted to density-functional theory total-energy calculations for a multitude of elements throughout the periodic table, including first-row and transition metal…
Precision in identifying nanometer-scale device-killer defects is crucial in both semiconductor research and development as well as in production processes. The effectiveness of existing ML-based approaches in this context is largely…
A new type of effective atomic pseudopotential for passivation of semiconductor surfaces is presented. It is shown that the spherical approximation used in the effective and empirical pseudopotential methods is not suitable for describing…
Semiconducting transition metal dichalcogenides present a complex electronic band structure with a rich orbital contribution to their valence and conduction bands. The possibility to consider the electronic states from a tight-binding model…
Hybrid functionals' non-local exchange-correlation potential contains a derivative discontinuity that improves on standard semi-local density functional theory (DFT) band gaps. Moreover, by careful parameterization, hybrid functionals can…
Density Functional Tight-Binding (DFTB), an approximative approach derived from Density Functional Theory (DFT), has the potential to pave the way for simulations of large periodic or non-periodic systems. We have specifically tailored DFTB…
Alternatively to the full reconstruction of an unknown quantum process, the so-called selective and efficient quantum process tomography (SEQPT) allows estimating, individually and up to the required accuracy, a given element of the matrix…
Accurately modeling the electronic structure of materials is a persistent challenge to high-throughput screening. A promising means of balancing accuracy against computational cost are non-self-consistent calculations with hybrid…
One significant drawback of a spectroscopic ellipsometry (SE) technique is its time-consuming and often complicated analysis procedure necessary to assess the optical functions of thin-film and bulk samples. Here, to solve this inherent…
We present a comprehensive first-principles study of the electronic structure of 51 semiconducting monolayer transition metal dichalcogenides and -oxides in the 2H and 1T hexagonal phases. The quasiparticle (QP) band structures with…
We introduce a new multilevel domain decomposition method (MDD) for electronic structure calculations within semi-empirical and Density Functional Theory (DFT) frameworks. This method iterates between local fine solvers and global coarse…
For materials which are incorrectly predicted by density functional theory to be metallic, an iterative procedure must be adopted in order to perform GW calculations. In this paper we test two iterative schemes based on the quasi-particle…
Classical Density Functional Theory (DFT) is a statistical-mechanical framework to analyze fluids, which accounts for nanoscale fluid inhomogeneities and non-local intermolecular interactions. DFT can be applied to a wide range of…
Accurate computational predictions of band gaps are of practical importance to the modeling and development of semiconductor technologies, such as (opto)electronic devices and photoelectrochemical cells. Among available electronic-structure…
Semiempirical molecular orbital (SEMO) models based on the neglect of diatomic differential overlap (NDDO) approximation efficiently solve the self-consistent field equations by rather drastic approximations. The computational efficiency…
In this paper, we propose an efficient implementation of combining Dynamical Mean field theory (DMFT) with electronic structure calculation based on the local density approximation (LDA). The pseudo-potential-plane-wave method is used in…
A new method for calculation of band structure has been proposed based on the Green's function theory and local sampling. Potential energy in the Hamiltonian of Schrodinger's equation is approximated with a series of sampled Dirac delta…
We present an ab initio pseudopotential local density functional calculation for stoichiometric high-Tc cuprate YBa_2Cu_3O_7 using the plane-wave basis set. We have overcome well-known difficulties in applying pseudopotential methods to…