Materials Studio 2023 provides further improvements in functionality, result accuracy, computational efficiency, and stability. It makes the simulation research in the field of materials have a better user experience.
Here's a look at the major updates:

• For spin-polarized systems (magnetic materials), the Liner response method is used to calculate the vibration properties (infrared, Raman, phonon). Compared with the finite displacement method, the computational efficiency can be more than doubled;

• When setting DFT+U parameters, you can check DFT+U without setting the spin polarization as before, so the calculation efficiency is nearly twice increased in the calculation process, and the memory usage is also reduced.

• Add implicit solvation parameters on the panel and check them in geometric optimization and kinetic calculations; Adding polarity contribution parameters improves the accuracy of solvation energy calculation for neutral molecules, especially for large molecules.

DFTB+

• DFTB+ has been updated to version 22.1;

• Newly added ceria and TiO2nano parameter libraries; TiO2nano is mainly suitable for TiO2 nanocrystalline and anatase rutile interface. ceria parameters are mainly applicable to the trivalent and quadrivalent states of cerium oxide systems.

• COSMO implicit solvation model is now available in DFTB+ and COSMO file is available.

 

• The computational efficiency has been significantly improved. For polymer systems containing 250000 atoms, the force field is pcff, the electrostatic summation method is PPPM, and the van der Waals summation method is atom based; Under the condition of Medium accuracy; MS2023 is about 7 times more efficient than MS2021, and MS2023 is about 4 times more efficient than MS2022.

• The EAM potential function (Embedded Atom Model) suitable for metal systems can now be calculated using GPU, greatly improving the computational efficiency of metal alloy systems.

• COMPASSIII in MS2023 improves the diffusion coefficient, dielectric constant, density and other properties of water systems;（Wu, Y., Tepper, H. L., & Voth, G. A. (2006). Flexible simple point-charge water model with improved liquid-state properties. J. Chem. Phys., 124(2), 024503.）

 

• The Forcite analysis panel supports pressure analysis of various components of the system, which is more helpful for the analysis of anisotropic material dynamics;

 

• Forcite radial distribution function analysis now supports systems with over 65000 atoms;

• GULP updated to academic version v6.1;

• Added GFN-FF universal force field developed by Sphere&Grimme, which can be used to supplement and replace UFF, CHARMM, OPLS, Dreiding. (Angelw. Chem. Int. Ed. 59 (2020) 15665, DOI: 10.1002/anie.202004239)

• On this basis, GULP developer Julian Gale has developed a pGNN-FF universal force field suitable for periodic systems, which better adapts to MOFs, ionic crystals, molecular crystals, and mineral crystal material systems, expanding its applications in new catalytic materials, glass materials, drug crystal research, and mineral flotation. (J. Chem. Theory Compute. 17 (2021) 7827, DOI: 10.1021/acs.jctc.1c00832)

 

• Support Mesocite dissipative particle dynamics (DPD) calculations running on NVIDIA GPUs;

• Obtain pressure analysis in all directions of the system during the dynamic process;

• For beads with soft interactions, the use of point charges in Mesocite DPD simulations can lead to system collapse due to the soft interactions between the beads. The new version can use smear charges and ErfR interaction terms in the force field (new parameter added). This will cause the charge to have a width of β Allocate the normal distribution form to a bead. Specific methods:

1. Define the charge for the bead;

2. Select Electrostatic in the DPD force field type setting panel;

3. Set the Relative Dielectric constant;

4. Define the interaction form as ErfR;

5. Settings β Parameters;

 

ONETEP

• ONETEP is equivalent to the academic version of v6.1.12;

• The hybrid exchange correlation function supports three-dimensional periodic systems, whereas previously it only supported non periodic molecular or cluster systems in boxes.

MaterialsScript

• Added API for identifying compound names and SMILES, although isomers cannot be distinguished from chemical formulas, they can be distinguished by molecular names and SMILES; This can be used to analyze the products produced by compound molecules in reaction kinetics or first principles kinetics, which is more convenient.

 

New version operating system requirements:

• Windows 10, 11

• Windows Server 2016, 2019, 2022

• CentOS 7.5, 7.6, 7.7, 7.8, 7.9

• Red Hat Enterprise Linux 7.5, 7.6, 7.7, 7.8, 7.9

• Red Hat Enterprise Linux 8.2, 8.3, 8.4, 8.5, 8.6

 
Queue system requirements:

• Altair Portable Batch System  (PBS) Pro 2020.x, 2021.1, 2022.1.x

• Slurm Workload Manager 20.11.x, 21.08.x, 22.0.5.x

 
Hardware requirements for the new version:

CPU：

• minimum requirements：Intel Xeon E5-1620

• Recommended configuration：Intel Xeon Silver 41XX series

Memory:

• Minimum requirement: One CPU core with 2GB of memory

• Recommended configuration: One CPU core with 8GB of memory

Hard Drive:

• Software installation requires at least 4GB of space

GPU：

• NVIDIA graphics card

• CUDA 10.1 or Compute Capability 6.0 or higher