[ 源代码： cp2k ]
软件包：cp2k（8.1-9）
Ab Initio Molecular Dynamics
CP2K is a program to perform simulations of solid state, liquid, molecular and biological systems. It is especially aimed at massively parallel and linear scaling electronic structure methods and state-of-the-art ab-initio molecular dynamics (AIMD) simulations.
CP2K is optimized for the mixed Gaussian and Plane-Waves (GPW) method based on pseudopotentials, but is able to run all-electron or pure plane-wave/Gaussian calculations as well. Features include:
Ab-initio Electronic Structure Theory Methods using the QUICKSTEP module:
* Density-Functional Theory (DFT) energies and forces * Hartree-Fock (HF) energies and forces * Moeller-Plesset 2nd order perturbation theory (MP2) energies and forces * Random Phase Approximation (RPA) energies * Gas phase or Periodic boundary conditions (PBC) * Basis sets include various standard Gaussian-Type Orbitals (GTOs), Pseudo- potential plane-waves (PW), and a mixed Gaussian and (augmented) plane wave approach (GPW/GAPW) * Norm-conserving, seperable Goedecker-Teter-Hutter (GTH) and non-linear core corrected (NLCC) pseudopotentials, or all-electron calculations * Local Density Approximation (LDA) XC functionals including SVWN3, SVWN5, PW92 and PADE * Gradient-corrected (GGA) XC functionals including BLYP, BP86, PW91, PBE and HCTH120 as well as the meta-GGA XC functional TPSS * Hybrid XC functionals with exact Hartree-Fock Exchange (HFX) including B3LYP, PBE0 and MCY3 * Double-hybrid XC functionals including B2PLYP and B2GPPLYP * Additional XC functionals via LibXC * Dispersion corrections via DFT-D2 and DFT-D3 pair-potential models * Non-local van der Waals corrections for XC functionals including B88-vdW, PBE-vdW and B97X-D * DFT+U (Hubbard) correction * Density-Fitting for DFT via Bloechl or Density Derived Atomic Point Charges (DDAPC) charges, for HFX via Auxiliary Density Matrix Methods (ADMM) and for MP2/RPA via Resolution-of-identity (RI) * Sparse matrix and prescreening techniques for linear-scaling Kohn-Sham (KS) matrix computation * Orbital Transformation (OT) or Direct Inversion of the iterative subspace (DIIS) self-consistent field (SCF) minimizer * Local Resolution-of-Identity Projector Augmented Wave method (LRIGPW) * Absolutely Localized Molecular Orbitals SCF (ALMO-SCF) energies for linear scaling of molecular systems * Excited states via time-dependent density-functional perturbation theory (TDDFPT)
Ab-initio Molecular Dynamics:
* Born-Oppenheimer Molecular Dynamics (BOMD) * Ehrenfest Molecular Dynamics (EMD) * PS extrapolation of initial wavefunction * Time-reversible Always Stable Predictor-Corrector (ASPC) integrator * Approximate Car-Parrinello like Langevin Born-Oppenheimer Molecular Dynamics (Second-Generation Car-Parrinello Molecular Dynamics (SGCP))
Mixed quantum-classical (QM/MM) simulations:
* Real-space multigrid approach for the evaluation of the Coulomb interactions between the QM and the MM part * Linear-scaling electrostatic coupling treating of periodic boundary conditions * Adaptive QM/MM
Further Features include:
* Single-point energies, geometry optimizations and frequency calculations * Several nudged-elastic band (NEB) algorithms (B-NEB, IT-NEB, CI-NEB, D-NEB) for minimum energy path (MEP) calculations * Global optimization of geometries * Solvation via the Self-Consistent Continuum Solvation (SCCS) model * Semi-Empirical calculations including the AM1, RM1, PM3, MNDO, MNDO-d, PNNL and PM6 parametrizations, density-functional tight-binding (DFTB) and self-consistent-polarization tight-binding (SCP-TB), with or without periodic boundary conditions * Classical Molecular Dynamics (MD) simulations in microcanonical ensemble (NVE) or canonical ensmble (NVT) with Nose-Hover and canonical sampling through velocity rescaling (CSVR) thermostats * Metadynamics including well-tempered Metadynamics for Free Energy calculations * Classical Force-Field (MM) simulations * Monte-Carlo (MC) KS-DFT simulations * Static (e.g. spectra) and dynamical (e.g. diffusion) properties * ATOM code for pseudopotential generation * Integrated molecular basis set optimization
CP2K does not implement conventional Car-Parrinello Molecular Dynamics (CPMD).
其他与 cp2k 有关的软件包
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- dep: cp2k-data (= 8.1-9)
- Ab Initio Molecular Dynamics (data files)
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- dep: libblas3
- Basic Linear Algebra Reference implementations, shared library
- 或者 libblas.so.3
- 本虚包由这些包填实： libatlas3-base, libblas3, libblis3-openmp, libblis3-pthread, libblis3-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
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- dep: libc6 (>= 2.29)
- GNU C 语言运行库：共享库
同时作为一个虚包由这些包填实： libc6-udeb
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- dep: libelpa15 (>= 2019.11.001)
- Eigenvalue SoLvers for Petaflop-Applications
-
- dep: libfftw3-double3 (>= 3.3.5)
- Library for computing Fast Fourier Transforms - Double precision
-
- dep: libgcc-s1 (>= 4.0)
- GCC 支持库
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- dep: libgfortran5 (>= 10)
- Runtime library for GNU Fortran applications
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- dep: libgomp1 (>= 6)
- GCC OpenMP（GOMP）支持库
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- dep: libint2-2
- Computation Chemistry Integral Evaluation Library
-
- dep: liblapack3
- Library of linear algebra routines 3 - shared version
- 或者 liblapack.so.3
- 本虚包由这些包填实： libatlas3-base, liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
-
- dep: libopenmpi3 (>= 4.1.0)
- high performance message passing library -- shared library
-
- dep: libscalapack-openmpi2.1 (>= 2.1.0)
- Scalable Linear Algebra Package - Shared libs for OpenMPI
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- dep: libsymspg1 (>= 1.16.1)
- C library for crystal symmetry determination
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- dep: libxc5 (>= 4.2.1)
- Library of Exchange-Correlation Functionals