Materials Studio
Materials Studio is a complete modeling and simulation environment designed to allow researchers in physics, materials science and chemistry to predict and understand the relationships of a material’s atomic and molecular structure with its properties and behavior. Materials Studio consists of : MS.Materials-Visualizer, MS.DISCOVER, MS.COMPASS, MS.Amorphous Cell, MS.Forcite, MS.Forcite Plus, MS.GULP, MS.Equilibria, MS.Conformers, MS.Adsorption Locator, MS.Sorption, MS.Polymorph Predictor, MS.Morphology, MS.X-Cell, MS.Reflex, MS.Reflex Plus, MS.Reflex QPA, MS.Dmol3, MS.CASTEP, MS.NMR CASTEP, MS.Onetep, MS.Gaussian Interface, MS.QMERA, MS.VAMP, MS.Synthia, MS.Blends, MS.Mesocite, MS.DPD, MS.MesoDyn, MS.Mesotek, MS.MesoProp, MS.QSAR, MS.QSAR Plus,MS.Dmol3 Descriptor.
CASTEP (embedded in Materials Studio) is a commercial (and academic) software package which uses density functional theory (DFT) with a plane-wave-basis-set and pseudo-potentials (PWPP) to calculate the electronic and vibrational properties of crystalline solids, surfaces, molecules, liquids and amorphous materials from first principles. CASTEP permits geometry optimization, ground state calculations, linear response calculations (density functional perturbation theory, DFPT), and finite temperature molecular dynamics (MD) with implicit symmetry and geometry constraints, as well as calculation of a wide variety of derived properties of the electronic configuration.
CASTEP (embedded in Materials Studio) is a commercial (and academic) software package which uses density functional theory (DFT) with a plane-wave-basis-set and pseudo-potentials (PWPP) to calculate the electronic and vibrational properties of crystalline solids, surfaces, molecules, liquids and amorphous materials from first principles. CASTEP permits geometry optimization, ground state calculations, linear response calculations (density functional perturbation theory, DFPT), and finite temperature molecular dynamics (MD) with implicit symmetry and geometry constraints, as well as calculation of a wide variety of derived properties of the electronic configuration.
Quantum ESPRESSO
Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on DFT, plane waves, and pseudo-potentials (both norm-conserving and ultrasoft).
What can QE do : Ground-state calculations, Structural Optimization, Ab-initio molecular dynamics, Response properties (DFPT), Spectroscopic properties, Quantum Transport.
What can QE do : Ground-state calculations, Structural Optimization, Ab-initio molecular dynamics, Response properties (DFPT), Spectroscopic properties, Quantum Transport.
ABINIT
ABINIT is a package whose main program allows one to find the total energy, charge density and electronic structure of systems made of electrons and nuclei (molecules and periodic solids) within DFT, using pseudo-potentials and a planewave or wavelet basis. ABINIT also includes options to optimize the geometry according to the DFT forces and stresses, or to perform molecular dynamics simulations using these forces, or to generate dynamical matrices, Born effective charges, and dielectric tensors, based on DFPT, and many more properties. Excited states can be computed within the Many-Body Perturbation Theory (the GW approximation and the Bethe-Salpeter equation), and Time-Dependent Density Functional Theory (TDDFT) for molecules. In addition to the main ABINIT code, different utility programs are provided.
FloTHERM
FloTHERM is a powerful 3D computational fluid dynamics (CFD) software that predicts airflow and heat transfer in and around electronic equipment, from components and boards up to complete systems. The key solver features are : (1) Concurrent solution for convective, conductive and radiative heat transfer; (2) Solution termination optionally based on convergence of user defined monitor points; (3) Multi-fluids capability; (4) Ability to simulate either turbulent or laminar flow; (5) Definition in transient variation in terms of linear ramping, power increase, exponential increase, sinusoidal, periodic or imported .csv pointwise variations; (6) Fully automatic radiation exchange and view factor calculation; (7) Automatic solar loading boundary conditions