dupuislab / CP2K Star 0 Code Issues Pull requests Feature additions to CP2K-6.1 computational-chemistry cp2k electron-transfer solid-state-chemistry Updated May 12, 2020 Fortran Load more… Improve this page Add a description, image, and links to the cp2k topic page so that developers...
in the one-electron eigenvalues and eigenstates.This becomes paramount in slab or wire calculations...
在于计算杂化泛函的HF交换项时要计算大量的双电子积分（two-electron integral, ERI），尤其是对于周期性...
2u. LibVori (Voronoi Integration for Electrostatic Properties from Electron Density) LibVori is a library which enables the calculation of electrostatic properties (charge, dipole vector, quadrupole tensor, etc.) via integration of the total electron density in the Voronoi cell of each atom. ...
Force_fieldfortheclassicalcalculationsPARMTYPEAMBER!Forcefieldformat :AMBERPARM_FILE_NAMENMA.prmtop!Topologyfile.&SPLINE!ParametersforthesplinesusedinthenonbonedinteractionsEMAX_SPLINE1.0E8!MaximumvalueofthepotentialuptowhichsplineswillbeconstructedRCUT_NB[angstrom]8!Cutoffofnon-bondinginteractions&ENDSPLINE&END...
! use the GPW method (i.e. pseudopotential based calculations with the Gaussian and Plane Waves scheme). METHOD GPW ! default threshold for numerics ~ roughly numerical accuracy of the total energy per electron, ! sets reasonable values for all other thresholds. ...
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`QUICKSTEP`, as with nearly all ab initio Density Functional Theory simulation packages, requires the use of a real-space (RS) integration grid to represent certain functions, such as the electron density and the product Gaussian functions. `QUICKSTEP` uses a multi-grid system for mapping the...