Bloch wavefunctions in solids form a representation of crystalline symmetries. Recent studies revealed that symmetry representations band structure can be used to diagnose the topological properties weakly interacting materials. In this work, we introduce an open-source program qeirreps computes characters based on output file Quantum ESPRESSO. Our also calculates Z4 index, i.e., sum inversion ...

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 ...

Salah satu komoditas agraria yang memegang peranan penting dalam perekonomian Indonesia adalah kopi. Arabika Gayo merupakan salah jenis kopi paling digandrungi oleh masyarakat, terutama masyarakat Aceh sendiri. Metode penyeduhan arabika juga memiliki beragam variasi diantaranya tubruk, V60, espresso, french press dan lain – lain. Pembahasan pada kajian literature meliputi espresso sanger arabik...

HPLC analysis of 20 commercial espresso coffees revealed 6-fold differences in caffeine levels, a 17-fold range of caffeoylquinic acid contents, and 4-fold differences in the caffeoylquinic acid : caffeine ratio. These variations reflect differences in batch-to-batch bean composition, possible blending of arabica with robusta beans, as well as roasting and grinding procedures, but the predomina...

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....

Abstract Using first principles calculations, we studied the effects of substitutionally doping a 30-atom semifullerene (C30) with oxygen atoms, within Density Functional Theory (DFT) and pseudopotential formalism. We analyzed two C30 structures, one pentagonal hexagonal base. In both cases, absorbed atoms break bonds between pentagons hexagons semifullerene. show that each breaks into geometri...

ESPRESSO is a high-resolution-ultra-stable spectrograph for the Very Large Telescope (VLT), whose commissioning will start in 2017. One of its key science goals is to test the stability of nature’s fundamental couplings with unprecedented accuracy and control of possible systematics. A total of 27 nights of the ESPRESSO Consortium’s guaranteed time observations (GTO) will be spent on testing th...

In this study proposed is an off-set-based direct-cover near-minimum minimization method for singleoutput Boolean functions represented in a sum-of-products form. To obtain the complete set of prime implicants including given on-cube (on-minterm), the proposed method uses off-cubes (off-minterms) expanded by this On-cube. The amount of temporary results produced by this method does not exceed t...