Summary
Periodic Ab Initio Calculations
Okresowe obliczenia Ab Initio dla DebiChem
Ten metapakiet zainstaluje pakiety wykonujące okresowe obliczenia ab initio
(od początku), które mogą być przydatne dla chemików.
Description
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Links to other tasks
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DebiChem Periodic Ab Initio Calculations packages
Official Debian packages with high relevance
abinit
Pakiet do obliczania struktury elektronowej
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Versions of package abinit |
Release | Version | Architectures |
stretch | 8.0.8-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
jessie | 7.8.2-2 | amd64,armel,armhf,i386 |
sid | 9.10.4-3 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bookworm | 9.6.2-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bullseye | 9.2.2-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
buster | 8.8.4-2 | amd64,arm64,armhf,i386 |
upstream | 10.2.1 |
Debtags of package abinit: |
field | chemistry, physics |
role | program |
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License: DFSG free
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ABINIT jest pakietem, którego główny program pozwala na wyznaczenie
całkowitej energii, gęstości ładunku i struktury elektronowej układów
złożonych z elektronów i nukleonów (molekuł oraz periodyczności sieci)
wraz z teorią funkcjonału gęstości (DFT), używając pseudopotencjałów i
funkcji fali płaskiej.
ABINIT zawiera również opcje do optymalizacji geometrii wg sił i naprężeń
DFT lub przeprowadzania dynamicznych symulacji molekularnych używając tych
sił lub do generowania dynamicznych macierzy, efektywnych ładunków Borna
oraz tensorów dielektrycznych. Stan wzbudzony można oszacować z zależnej
od czasu teorii funkcjonału gęstości (dla molekuł) lub z teorii
perturbacji wielu ciał (przybliżenie GW). Dodatkowo różne programy
narzędziowe są dostarczone.
Pakiet zawiera pliki wykonywalne potrzebne do wykonywania obliczeń
(jednakże pseudopotencjały nie są dostarczane). Aby korzystać ze zbioru
pseudopotencjałów, należy zainstalować pakiet abinit-data.
Please cite:
X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval, D. Caliste, R. Caracas, M. Côté, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi, S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet, M. J. T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf, M. Torrent, M. J. Verstraete, G. Zerah and J. W. Zwanziger:
ABINIT: First-principles approach to material and nanosystem properties.
(eprint)
Comput. Phys. Commun.
180(12):2582-2615
(2009)
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cp2k
Ab Initio Molecular Dynamics
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Versions of package cp2k |
Release | Version | Architectures |
stretch | 4.1-1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
bullseye | 8.1-9 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
jessie | 2.5.1-3 | amd64,armel,armhf,i386 |
sid | 2023.2-2 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,s390x |
bookworm | 2023.1-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
buster | 6.1-2 | amd64,arm64,armhf,i386 |
upstream | 2024.3 |
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License: DFSG free
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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).
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gpaw
DFT and beyond within the projector-augmented wave method
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Versions of package gpaw |
Release | Version | Architectures |
stretch | 1.1.0-1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
buster | 1.5.1-1 | amd64,arm64,armhf,i386 |
bullseye | 21.1.0-1 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bookworm | 22.8.0-2 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
trixie | 24.6.0-1 | amd64,arm64,mips64el,ppc64el,riscv64,s390x |
sid | 24.6.0-1 | amd64,arm64,mips64el,ppc64el,riscv64,s390x |
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License: DFSG free
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A density-functional theory (DFT) Python code
based on the projector-augmented wave (PAW) method and the
atomic simulation environment (ASE). It uses real-space uniform grids and
multigrid methods, atom-centered basis-functions or plane-waves.
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nwchem
??? missing short description for package nwchem :-(
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Versions of package nwchem |
Release | Version | Architectures |
buster | 6.8.1-5 | amd64,arm64,armhf,i386 |
bullseye | 7.0.2-1 | amd64,arm64,armhf,i386,mips64el,ppc64el,s390x |
bookworm | 7.0.2-4 | all |
trixie | 7.2.2-2 | all |
sid | 7.2.2-2 | all |
sid | 7.2.3-3 | all |
sid | 7.2.3-4 | all |
jessie | 6.5+r26243-4 | amd64,armel,armhf,i386 |
Debtags of package nwchem: |
field | chemistry |
role | program |
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License: DFSG free
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openmx
package for nano-scale material simulations
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Versions of package openmx |
Release | Version | Architectures |
buster | 3.8.5+dfsg1-1 | amd64,arm64,armhf,i386 |
stretch | 3.7.6-1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
jessie | 3.7.6-1 | amd64,armel,armhf,i386 |
Debtags of package openmx: |
field | chemistry, physics |
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License: DFSG free
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OpenMX (Open source package for Material eXplorer) is a program package for
nano-scale material simulations based on density functional theories (DFT),
norm-conserving pseudopotentials and pseudo-atomic localized
basis functions. Since the code is designed for the realization of
large-scale ab initio calculations on parallel computers, it is anticipated
that OpenMX can be a useful and powerful tool for nano-scale material sciences
in a wide variety of systems such as biomaterials, carbon nanotubes, magnetic
materials, and nanoscale conductors.
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quantum-espresso
Electronic-Structure and Ab-Initio Molecular Dynamics Suite
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Versions of package quantum-espresso |
Release | Version | Architectures |
bookworm | 6.7-2 | amd64,arm64,armhf,i386,mips64el,mipsel,ppc64el,s390x |
sid | 6.7-3 | amd64,arm64,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bullseye | 6.7-2 | amd64,arm64,armhf,i386,mips64el,mipsel,ppc64el,s390x |
jessie | 5.1+dfsg-3 | amd64,armel,armhf,i386 |
stretch | 6.0-3 | amd64,arm64,armhf,i386,mips,mipsel,ppc64el,s390x |
buster | 6.3-4 | amd64,arm64,armhf,i386 |
Debtags of package quantum-espresso: |
role | program |
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License: DFSG free
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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
paths
- 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
Please cite:
P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. Fabris, G. Fratesi, S. de Gironcoli, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari and R. M. Wentzcovitch:
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials.
J. Phys. Condens. Matter
21:395502
(2009)
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wannier90
Maximally Localized Wannier Functions - executables
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Versions of package wannier90 |
Release | Version | Architectures |
sid | 3.1.0+ds-10 | amd64,arm64,armel,armhf,i386,mips64el,ppc64el,riscv64,s390x |
bookworm | 3.1.0+ds-7 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
bullseye | 3.1.0+ds-4 | amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x |
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License: DFSG free
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Wannier90 is an electronic-structure software computing
maximally-localized Wannier functions (MLWF). It works on top of other
electronic-structure software, such as Abinit, FLEUR, and PwSCF.
This package provides Wannier90 executables.
Please cite:
Giovanni Pizzi, Valerio Vitale, Ryotaro Arita, Stefan Blügel, Frank Freimuth, Guillaume G{\'{e}}ranton, Marco Gibertini, Dominik Gresch, Charles Johnson, Takashi Koretsune, Julen Iba{\~{n}}ez-Azpiroz, Hyungjun Lee, Jae-Mo Lihm, Daniel Marchand, Antimo Marrazzo, Yuriy Mokrousov, Jamal I Mustafa, Yoshiro Nohara, Yusuke Nomura, Lorenzo Paulatto, Samuel Ponc{\'{e}}, Thomas Ponweiser, Junfeng Qiao, Florian Thöle, Stepan S Tsirkin, Ma{\l}gorzata Wierzbowska, Nicola Marzari, David Vanderbilt, Ivo Souza, Arash A Mostofi and Jonathan R Yates:
Wannier90 as a community code: new features and applications.
Journal of Physics: Condensed Matter
32(16):165902
(2020)
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