| 释义 |
- See also
- Key Papers
- External links
- References
{{Infobox software
| name = CP2K
| logo =
| developer = CP2K developers group
| released = 2000
| latest release version = 6.1
| latest release date = {{release date and age|2018|06|11|df=yes}}[1]
| programming language = Fortran[2]
| operating system = Linux, FreeBSD, OpenBSD
| genre = Ab initio quantum chemistry methods, Molecular dynamics, Density functional theory, Car–Parrinello molecular dynamics, Computational chemistry
| license = GNU General Public License
| website = {{URL|cp2k.org}}
| repo = {{URL|https://github.com/cp2k/cp2k}}
}}CP2K is a freely available (GPL) program, written in Fortran 2003, to perform atomistic simulations of solid state, liquid, molecular and biological systems. It provides a general framework for different methods: density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW) via LDA, GGA, MP2, or RPA levels of theory, classical pair and many-body potentials, semi-empirical (AM1, PM3, MNDO, MNDOd, PM6) Hamiltonians, and Quantum Mechanics/Molecular Mechanics (QM/MM) hybrid schemes relying on the Gaussian Expansion of the Electrostatic Potential (GEEP). CP2K provides editor plugins for Vim and Emacs syntax highlighting, along with other tools for input generation and output processing.[3] See also - Car–Parrinello molecular dynamics
- Computational chemistry
- Molecular dynamics
- Monte Carlo algorithm
- Energy minimization
- Quantum chemistry
- Quantum chemistry computer programs
- Ab initio quantum chemistry methods
- Møller–Plesset perturbation theory
- Hartree–Fock method
- Density functional theory
- Harris functional
- Tight binding
- Semi-empirical quantum chemistry method
Key Papers - {{Cite journal|doi=10.1080/002689797170220 |pages= 477–487|title= A hybrid Gaussian and plane wave density functional scheme|journal= Molecular Physics|volume= 92|issue= 3|year= 1997|last1= Lippert|first1= Gerald|last2= Hutter|first2= Jürg |first3= Michele|last3=Parrinello}}
- {{Cite journal|doi=10.1007/s002140050523 |pages= 124–140 |title= The Gaussian and augmented-plane-wave density functional method for ab initio molecular dynamics simulations |journal= Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) |volume= 103 |issue= 2 |year= 1999 |last1= Lippert |first1= Gerald |last2= Hutter |first2= Jürg |last3= Parrinello |first3= Michele }}
- {{Cite journal|doi=10.1103/PhysRevLett.98.066401|pages= 066401|title= Efficient and Accurate Car-Parrinello-like Approach to Born-Oppenheimer Molecular Dynamics|journal= Physical Review Letters|volume= 98|issue= 6 |year= 2007|last1= Kühne|first1= Thomas D.|last2= Krack|first2= Matthias|last3= Mohamed|first3= Fawzi|last4= Parrinello|first4= Michele}}
- {{Cite journal|doi=10.1021/ct050123f |pages= 1176–1184 |title= An Efficient Real Space Multigrid QM/MM Electrostatic Coupling |journal= Journal of Chemical Theory and Computation |volume= 1 |issue= 6 |year= 2005 |last1= Laino |first1= Teodoro |last2= Mohamed |first2= Fawzi |last3= Laio |first3= Alessandro |last4= Parrinello |first4= Michele }}
- {{Cite journal|doi=10.1021/ct6001169 |pages= 1370–1378|title= An Efficient Linear-Scaling Electrostatic Coupling for Treating Periodic Boundary Conditions in QM/MM Simulations|journal= Journal of Chemical Theory and Computation|volume= 2|issue= 5|year= 2006|last1= Laino|first1= Teodoro|last2= Mohamed|first2= Fawzi|last3= Laio|first3= Alessandro|last4= Parrinello|first4= Michele}}
- {{Cite journal|doi=10.1002/wcms.1176|pages= 391-406|title= Second generation Car–Parrinello molecular dynamics|journal= WIREs Computational Molecular Science|volume= 4|issue= 4|year= 2014|last1= Kühne|first1= Thomas D.}}
External links - Official CP2K Website
- [https://groups.google.com/group/cp2k Users' Forum]
- 1st CP2K Tutorial: Enabling the power of imagination in MD Simulations
- 2nd CP2K Tutorial: Enabling the power of imagination in MD Simulations
- [https://pc2.uni-paderborn.de/teaching/trainings/cp2k-tutorial/ CP2K User Tutorial: "Computational Spectroscopy"]
- Ascalaph, a 3rd party graphical shell for CP2K and other quantum chemistry software
References 1. ^{{cite web | url = http://cp2k.org/version_history | title = CP2K version history wiki page | accessdate = 2018-07-06}}
2. ^{{cite web | url = http://cp2k.org/about | title = CP2K about wiki page | accessdate = 2015-03-19}}
3. ^{{Cite web|url = http://cp2k.org/tools|title = CP2K tools|date = |accessdate = 2015-03-19|website = |publisher = |last = |first = }}
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