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CASTEP

CASTEP

Physics software package

CASTEP is a shared-source academic and commercial software package which uses density functional theory with a plane wave basis set to calculate the electronic

CASTEP

Simplified Molecular Input Line Entry System

Chemical species structure notation

RMG SIESTA VB2000 YAMBO code Proprietary ADF AMPAC DMol3 CADPAC CASINO CASTEP CPMD CRUNCH CRYSTAL FHI-aims Firefly GAMESS (UK) GAMESS (US) Gaussian Jaguar

Simplified Molecular Input Line Entry System

Simplified_Molecular_Input_Line_Entry_System

Vienna Ab initio Simulation Package

Software for condensed matter physics

on code written by Mike Payne (then at MIT), which was also the basis of CASTEP. It was then brought to the University of Vienna, Austria, in July 1989

Vienna Ab initio Simulation Package

Vienna_Ab_initio_Simulation_Package

List of materials science software

Software used for simulations and modeling in materials science

Description License ABINIT Plane-wave DFT and pseudopotential code Open-source CASTEP Plane-wave DFT code for materials modeling Commercial CP2K Atomistic and

List of materials science software

List_of_materials_science_software

Materials Studio

Software for simulating and modeling materials

including zeolites, carbon nanotubes, silica gel, and activated carbon CASTEP: to predict electronic, optical, and structural properties ONETEP: to perform

Materials Studio

Materials_Studio

RDKit

Open-source toolkit for cheminformatics

RMG SIESTA VB2000 YAMBO code Proprietary ADF AMPAC DMol3 CADPAC CASINO CASTEP CPMD CRUNCH CRYSTAL FHI-aims Firefly GAMESS (UK) GAMESS (US) Gaussian Jaguar

RDKit

Mike Payne (physicist)

British theoretical physicist

He is the creator of first principles total energy pseudopotential code CASTEP and has been involved in the development of the linear scaling code ONETEP

Mike Payne (physicist)

Mike_Payne_(physicist)

List of quantum chemistry and solid-state physics software

Unknown Unknown CASINO (QMC) Academic Fortran 2003 Yes Yes Yes, OpenACC No No CASTEP Academic, commercial Fortran 95, Fortran 2003 Yes Yes Yes, OpenACC Unknown

List of quantum chemistry and solid-state physics software

List_of_quantum_chemistry_and_solid-state_physics_software

Projector augmented wave method

Solid state physics calculation technique

075116. Bibcode:2010PhRvB..82g5116D. doi:10.1103/PhysRevB.82.075116. ABINIT CASTEP (to calculate NMR properties) CP2K (in form of their Gaussian and Augmented

Projector augmented wave method

Projector_augmented_wave_method

Density functional theory

Computational quantum mechanical modelling method to investigate electronic structure

J. (2002). "First-principles simulation: ideas, illustrations and the CASTEP code". Journal of Physics: Condensed Matter. 14 (11): 2717. Bibcode:2002JPCM

Density functional theory

Density_functional_theory

Local-density approximation

Approximations in density functional theory

often carried out using LDA incorporated into simulation packages such as CASTEP and DMol3. However an underestimation in Band gap values often associated

Local-density approximation

Local-density_approximation

Minnesota functionals

DFT methods developed by Donald Truhlar's research group

Yes Yes No Yes Yes Libxc Abinit ADF APE Atomistix ToolKit AtomPAW BigDFT Castep CP2K DP Elk ERKALE exciting GPAW JDFTx MOLGW Octopus Yambo Yes Yes Yes Yes

Minnesota functionals

Minnesota_functionals

Computational materials science

Subfield of materials science

Vienna Ab initio Simulation Package FHI-aims WIEN2k Materials Studio - CASTEP and DMol3 All major materials science conferences include computational

Computational materials science

Computational_materials_science

List of computational chemistry software

ADF DFT / relativistic Commercial BigDFT Wavelet-based DFT Open-source CASTEP Plane-wave DFT / solid-state Commercial Columbus Multireference ab initio

List of computational chemistry software

List_of_computational_chemistry_software

Pulay stress

May 2019. "Lecture 14: Forces and Stresses" (PDF). The Nuts and Bolts of First-Principles Simulation. CASTEP Developers’ Group. Retrieved 5 May 2019.

Pulay stress

Pulay_stress

Glide (docking)

Molecular modeling software

RMG SIESTA VB2000 YAMBO code Proprietary ADF AMPAC DMol3 CADPAC CASINO CASTEP CPMD CRUNCH CRYSTAL FHI-aims Firefly GAMESS (UK) GAMESS (US) Gaussian Jaguar

Glide (docking)

Glide_(docking)

Heat transfer physics

Branch of physics

beginning) solvers (software) exist to perform these calculations (e.g., ABINIT, CASTEP, Gaussian, Q-Chem, Quantum ESPRESSO, SIESTA, VASP, WIEN2k). Because electrons

Heat transfer physics

Heat_transfer_physics

MDANSE

trajectories from a wide range of simulation codes, including GROMACS, LAMMPS, CASTEP, VASP, CP2K, DL_POLY, CHARMM, NAMD, and others, converting them to HDF5

MDANSE

Index of physics articles (C)

Chari C. Thomas Elliott C. V. Boys C. V. Raman CACTUS CADPAC CANFLEX CAREM CASTEP CASTOR calorimeter CCR and CAR algebras CDHS experiment CEBAF On-line Data

Index of physics articles (C)

Index_of_physics_articles_(C)