QUANTUM ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave). The acronym ESPRESSO stands for opEn Source Package for Research in Electronic Structure, Simulation, and Optimization. It is freely available to r...

we have investigated structure and electronic properties of au and si liner chains using the firstprinciplesplane wave pseudopotential method. the transport properties and conductance of these twoliner chains are studied using landauer approaches based on density functional theory (dft). weobtain density of states and band gap using kohn-sham and wannier functions as well as quantumconductivity...

We present netDFT: JAVA Density Functional Theory, a Java program to solve the KSDFT equation using pseudopotential method get solid’s band structure and total energy. netDFT provides framework for testing XC functional prototypes academics. can also be used as tool study algorithms equations. The calculation of energy agrees with results obtained by Quantum Espresso.

potassium alanate is one of the goal candidates for hydrogen storage during past decades. in this report, initially the density functional theory was applied to simulate the electronic and structural characteristic of the experimentally known kalh4 complex hydride. the relaxation of unit cell parameters and atomic positions was performed until the total residual force reduced less than 0.001ev ...

In this paper, the structural parameters, energy bands structure, density ofstates and charge density of HgSe in the Zincblende(B3) phase have been investigated.The calculations have been performed using the Pseudopotential method in theframework of density functional theory (DFT) by Quantum Espresso package. Theresults for the electronic density of states (DOS) show tha...

A number of dispersion correction methods have been developed to make density functional theory (DFT) applicable to noncovalent interactions. Our group has proposed and extended the local response dispersion (LRD) method, which evaluates density-dependent dispersion coefficients using the result of DFT calculation. The LRD method was implemented in the program based on Gaussian basis functions....

stabilities and quantum molecular descriptors of cyclophoshphamide (an anticancer drug)-functionalized (8,0) zigzag and (4,4) armchair carbon nanotubes (cnts) complexes in water were studied using density functional theory (dft) calculations. two attachments namely the sidewall- and tip-attachments are considered for the model constructions. calculations of the total electronic energy (et) and ...

Potassium Alanate is one of the goal candidates for hydrogen storage during past decades. In this report, initially the Density Functional Theory was applied to simulate the electronic and structural characteristic of the experimentally known KAlH4 complex hydride. The relaxation of unit cell parameters and atomic positions was performed until the total residual force reduced less than 0.001ev ...

We introduce turboTDDFT, an implementation of the Liouville-Lanczos approach to linearized time-dependent density-functional theory, designed to simulate the optical spectra of molecular systems made of up to several hundred atoms. turboTDDFT is open-source software distributed under the terms of the GPL as a component of Quantum ESPRESSO. As with other components, turboTDDFT is optimized to ru...