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[ Källkod: espresso  ]

Paket: quantum-espresso (5.0-1)

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Electronic-Structure and Ab-Initio Molecular Dynamics Suite

Quantum ESPRESSO (formerly known as PWscf) is an integrated suite of computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials (both norm-conserving, ultrasoft, and PAW).

Features include:

 * Ground-state single-point and band structure calculations using plane-wave
   self-consistent total energies, forces and stresses
 * Separable norm-conserving and ultrasoft (Vanderbilt) pseudo-potentials, PAW
   (Projector Augmented Waves)
 * Various exchange-correlation functionals, from LDA to generalized-gradient
   corrections (PW91, PBE, B88-P86, BLYP) to meta-GGA, exact exchange (HF) and
   hybrid functionals (PBE0, B3LYP, HSE)
 * Car-Parrinello and Born-Oppenheimer Molecular Dynamics
 * Structural Optimization including transition states and minimum energy
 * Spin-orbit coupling and noncollinear magnetism
 * Response properties including phonon frequencies and
   eigenvectors, effective charges and dielectric tensors, Infrared and
   Raman cross-sections, EPR and NMR chemical shifts
 * Spectroscopic properties like K- and L1-edge X-ray Absorption Spectra (XAS)
   and electronic excitations

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Hämtningar för alla tillgängliga arkitekturer
Arkitektur Paketstorlek Installerad storlek Filer
amd64 40.148,9 kbyte94.875,0 kbyte [filförteckning]
armel 41.303,1 kbyte92.240,0 kbyte [filförteckning]
armhf 36.921,3 kbyte62.937,0 kbyte [filförteckning]
i386 34.067,3 kbyte86.017,0 kbyte [filförteckning]
ia64 64.415,9 kbyte178.078,0 kbyte [filförteckning]
kfreebsd-amd64 40.148,4 kbyte94.871,0 kbyte [filförteckning]
kfreebsd-i386 34.064,6 kbyte85.988,0 kbyte [filförteckning]
mips 37.355,6 kbyte80.429,0 kbyte [filförteckning]
mipsel 33.768,8 kbyte74.248,0 kbyte [filförteckning]
powerpc 38.001,7 kbyte73.205,0 kbyte [filförteckning]
s390 34.773,7 kbyte73.050,0 kbyte [filförteckning]
s390x 39.526,4 kbyte85.947,0 kbyte [filförteckning]
sparc 36.954,6 kbyte74.273,0 kbyte [filförteckning]