Materials Studio 2020 includes a range of productivity improvements and new functionality that further extend applications in topical areas of research such as new functional materials, and materials for energy applications.

Enhancements to Materials Studio modules

CASTEP

• LBFGS is now the default optimizer.
• The Spin polarization setting now uses collinear and non-collinear terminology instead of spin-polarized.
• LDA U has been changed to DFT U throughout.
• The Phonon selection on the Properties tab of the CASTEP Calculation dialog has been redesigned to present current functionality for nondiagonal supercells in a more consistent manner.
• The EPR task is now used when requesting G-tensor in NMR properties, so that the hyperfine tensor is produced in a G-tensor calculation. Documentation for the calculation of hyperfine tensor has been made more explicit.
• The Vibrational Analysis tool can now be accessed from IR spectrum selection on the CASTEP Analysis dialog.
• The library of on the fly generated potentials for high-throughput studies (library QC5) has been made available in Materials Studio scripting.
• The meta-GGA exchange-correlation functional RSCAN has been implemented in CASTEP.
• Visualization of electrostatic potentials, including workfunction calculations, is now available in CASTEP for hybrid exchange-correlation potentials.

DMol³

• The following hybrid exchange correlation functionals have been implemented in DMol³: PBE0, TPSSh, SCAN0, M06, M06-2X
• You can now compute Crystal Orbital Overlap and Crystal Orbital Hamiltonian Population properties.
• DMol³ now has explicit options to compute COSMO files consistent with the COSMO-RS parameterization.

-ONETEP

• Local DOS analysis in conjunction with the optimization of conduction states is now supported by the -ONETEP user interface.
• You can now compute Crystal Orbital Overlap and Crystal Orbital Hamiltonian Population properties.
• A solvation model with periodic boundary conditions is now implemented in -ONETEP, to support modeling of bulk and surface systems in a solvent.
• Electron localization function analysis is now available in -ONETEP, as a way of visualizing the nature of bonding in large systems.
• Time dependent DFT calculations of electronic excitations in -ONETEP are now possible with the PAW potentials, in addition to the previously available option of using norm-conserving pseudopotentials.

Forcite

• Concentration Profile analysis can now output the profile as mass density in g/cm3.
• Trajectory analysis can now compute diffusion coefficients directly.
• Various performance improvements have been made for Forcite dynamics, in particular the use of the PPPM method for electrostatics. Dynamics now uses a multiple time step method by default for Ewald and PPPM calculations; the reciprocal space part of the electrostatic calculations is done on every fourth time step (default setting).
• COMPASS III forcefield has been introduced, providing improved support for classical simulation calculations. This includes coverage of liquid TiCl4, Maybridge structures, and PolyInfo structures.

Mesocite

• Concentration Profile analysis can now output the profile as mass density in g/cm3.
• Trajectory analysis can now compute diffusion coefficients directly.

GULP

• A simulated annealing task has been added to GULP to provide flexible control over temperature in molecular dynamics simulations.
• GULP server code has been updated to the academic version 5.2.

QMERA

• Calculation of Raman spectra using DMol³ has been added to QMERA.
• The following hybrid exchange correlation functionals have been implemented in DMol³ in QMERA: PBE0, TPSSh, SCAN0, M06, M06-2X.

QSAR

• The VAMP Electrostatics model in QSAR can now be used to calculate dipole moments in the zero differential overlap approximation (ZDO). This is in addition to the previously available natural atomic orbitals or point charges (NAO/PC) approximation.
• The following hybrid exchange correlation functionals have been implemented in DMol³ in QSAR: PBE0, TPSSh, SCAN0, M06, M06-2X.