Quantum-ESPRESSO

S. Baroni (2005) First-principles codes for computational crystallography in the Quantum-ESPRESSO package. Zeitschrift fiir Kristallogra,phie 220, p. 574... 

Giannozzi P, Baroni S, Bonini N et al (2009) QUANTUM ESPRESSO a modular and open-source software project for quantum simulations of materials. J Phys Condens Matter 21 ... 

The frozen density-embedding (FDE) formalism [52] developed by Wesolowski and Warshel [52-54] has been applied to a plethora of chemical problems, for instance, solvent effects on different types of spectroscopy [55-57], magnetic properties [58-62], excited states [55, 63-66], charge transfer states [49, 67, 68]. Computationally, FDE is available for molecular systems in ADF [51, 69], Dalton [70, 71], Q-Chem [72, 73], and Turbomole [74-76] packages, as well as for molecular periodic systems in CP2K [77, 78] and fully periodic systems (although in different flavors) in CASTEP [79, 80], Quantum Espresso [81-83], and Abinit [84, 85]. 

Genova A, Krishtal A, Ceresoli D, PavaneUo M (2013) Frozen Density Embedding Project of Quantum Espresso, http //qe-forge.org/gf/project/fde... 

D-HMQC correlation experiments, have been used. To support the interpretation of the experimental data, periodic density functional theory calculations together with the GIPAW approach have been used to calculate the H and C chemical shifts. It is found that the shifts calculated with two popular plane wave codes (CASTEP and Quantum ESPRESSO) are in excellent agreement with the experimental results. 

The main codes for periodic DFT calculations differ by the choice of basis sets. There are three possibilities atomic orbitals (CRYSTAL, SIESTA, GAUSSIAN codes), plane waves (Vienna ab initio simulation package (VASP), CASTEP, DACAPO, CPMD, Quantum-ESPRESSO codes), or both with a partition of the space between atomic spheres and intermediate regions (APW, LMTO, KKR, WIEN2K codes). We will shortly describe the advantage and disadvantage of the two extreme choices taking CRYSTAL and VASP as representative codes. 

Giannozzi, P. Quantum ESPRESSO A community project tor high-quality quantum-simulation soltware, based on density-lunctional theory, and coordinated, httpy/www.quantum-espresso.org/ and http //www.pwsct.org/... 

The infra-red and Raman intensities were calculated as in [21] using the PWSCF code, part of the Quantum Espresso package [150]. The Raman spectra obtained for BP and BR models, Fig. 14.16 are drastically different, in particular regarding... 

QuantumEspresso. (2009). http //www.quantum-espresso.org. Accessed 02 July 2011. 

Quantum espresso PWscf, VASP and CASTEP are examples of well-established computational packages, which perform DFT calculations using plane waves/pseudopotential methodologies. Although the fundaments of the theory are the same, the implementation strategy used and the... 

---