Summary
Periodic Ab Initio Calculations
DebiChem Periodic Ab Initio Calculations
This metapackage will install packages doing periodic ab initio calculations
which might be useful for chemists.
Description
For a better overview of the project's availability as a Debian package, each head row has a color code according to this scheme:
If you discover a project which looks like a good candidate for DebiChem
to you, or if you have prepared an unofficial Debian package, please do not hesitate to
send a description of that project to the DebiChem mailing list
Links to other tasks
|
DebiChem Periodic Ab Initio Calculations packages
Official Debian packages with high relevance
abinit
|
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 | 10.3.0 |
Debtags of package abinit: |
field | chemistry, physics |
role | program |
|
License: DFSG free
|
ABINIT는 메인 프로그램이 퍼텐션의 슈우도 및 평면파 기저를 사용해서 밀도 함
수 이론 (Density Functional Theory (DFT))내에서 전자와 핵 (분자 및 주기적
고체)으로 구성된 시스템의 전체 에너지, 전하 밀도, 전자 구조를 찾을 수 있게
해주는 패키지입니다.
ABINIT는 또한 DFT 힘과 압력에 따라 지오메트리를 최적화하거나, 또는 이러한
힘들을 사용하여 분자동역학적 모의실험을 수행하거나, 또는 동적 매트릭스, Born
유효 전하, 및 유전체 텐서를 생성하는 옵션을 포함합니다. 여기 상태는 시간 종
속 밀도 함수 이론 (또는 분자) 또는 다체 섭동론 (GW 근사법)내에서 계산될 수
있습니다. 주요 ABINIT 코드외에도 여러 유틸리티 프로그램이 제공됩니다.
이 패키지는 계산 수행에 필요한 실행 파일들을 포함합니다 (단, 퍼텐션의 슈우
도는 제공되지 않습니다). 퍼텐션의 슈우도 세트를 위해 abinit-data 패키지를
설치하십시오.
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)
|
|
cp2k
Ab Initio Molecular Dynamics
|
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 |
|
License: DFSG free
|
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).
|
|
gpaw
DFT and beyond within the projector-augmented wave method
|
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 |
|
License: DFSG free
|
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.
|
|
nwchem
??? missing short description for package nwchem :-(
|
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 |
sid | 7.2.3-6 | all |
jessie | 6.5+r26243-4 | amd64,armel,armhf,i386 |
Debtags of package nwchem: |
field | chemistry |
role | program |
|
License: DFSG free
|
|
|
openmx
package for nano-scale material simulations
|
Versions of package openmx |
Release | Version | Architectures |
stretch | 3.7.6-1 | amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x |
buster | 3.8.5+dfsg1-1 | amd64,arm64,armhf,i386 |
jessie | 3.7.6-1 | amd64,armel,armhf,i386 |
Debtags of package openmx: |
field | chemistry, physics |
|
License: DFSG free
|
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.
|
|
quantum-espresso
전자 구조 및 Ab-Initio Molecular Dynamics Suite
|
Versions of package quantum-espresso |
Release | Version | Architectures |
stretch | 6.0-3 | amd64,arm64,armhf,i386,mips,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 |
bookworm | 6.7-2 | amd64,arm64,armhf,i386,mips64el,mipsel,ppc64el,s390x |
buster | 6.3-4 | amd64,arm64,armhf,i386 |
Debtags of package quantum-espresso: |
role | program |
|
License: DFSG free
|
Quantum ESPRESSO (이전에는 PWscf로 알려져 있음)은 나노스케일에서 전자 구조 계산 및 재료 모델링을 위한 통합 컴퓨터 코드 모음입니다. 밀도 함수 이론, 평면파, 의사 전위 (표준 보존, 울트라소프트, PAW 모두)를 기반으로 합니다
기능은 아래와 같습니다:
- 평면파 자체 일관된 총 에너지, 힘 및 응력을 사용해서 지상 상태 단일 지점 및 대역 구조 계산
- 분리가능한 표준 보존 및 울트라소프트 (밴더빌드) 의사 전위, PAW (Projector Augmented Waves)
- LDA 부터 일반화 기울기 보정 (PW91, PBE, B88-P86, BLYP), meta-GGA, 정확한 교환 (HF) 및
하이브리드 기능 (PBE0, B3LYP, HSE)
- Car-Parrinello 및 Born-Oppenheimer 분자 역학
- 전환 상태 및 최소 에너지 경로를 포함한 구조 최적화
- 스핀 궤도 결합 및 비공선 자기
- 포논 주파수 및 고유 벡터, 유효 전하 및 유전체 텐서, 적외선 및 라만 단면, EPR 및 NMR 화학적
이동을 포함한 응답 특성
- K- 및 L1-에지 X-ray 흡수 스펙트럼 (XAS) 및 전자 여기와 같은 분광 특성
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)
|
|
wannier90
Maximally Localized Wannier Functions - executables
|
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 |
|
License: DFSG free
|
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)
|
|
|