A Portal Site of Materials Science Simulation

Linux/Mac/Windows

T. Saue, L. Visscher, H. J. Aa. Jensen, R. Bast and A. S. P. Gomes, with contributions from I. A. Aucar, V. Bakken, J. Brandejs, C. Chibueze, J. Creutzberg, K. G. Dyall, S. Dubillard, U. Ekström, E. Eliav, T. Enevoldsen, E. Faßhauer, T. Fleig, O. Fossgaard, K. J. Gaul, L. Halbert, E. D. Hedegård, T. Helgaker, B. Helmich-Paris, J. Henriksson, M. van Horn, M. Iliaš, Ch. R. Jacob, S. Knecht, S. Komorovský, O. Kullie, J. K. Lærdahl, C. V. Larsen, Y. S. Lee, N. H. List, H. S. Nataraj, M. K. Nayak, P. Norman, A. Nyvang, M. Olejniczak, J. Olsen, J. M. H. Olsen, A. Papadopoulos, Y. C. Park, J. K. Pedersen, M. Pernpointner, J. V. Pototschnig, R. Di Remigio, M. Repisky, Carlos M. R. Rocha, K. Ruud, P. Sałek, B. Schimmelpfennig, B. Senjean, A. Shee, J. Sikkema, A. Sunaga, A. J. Thorvaldsen, J. Thyssen, J. van Stralen, M. L. Vidal, S. Villaume, O. Visser, T. Winther, S. Yamamoto and X. Yuan

Molecules

* Relativistic Quantum Chemistry Calculations
Supports four-component relativistic calculations, quasi-relativistic two-component calculations such as X2C, and one-component non-relativistic calculations.

* Electron Correlation
High-accuracy calculations incorporating correlation effects are possible using methods such as multi-configuration (MCSCF), configuration interaction (CI), and coupled cluster (CCSD).

* Molecular Property Calculations & Material Analysis
Equipped with user-definable modules, allowing calculation of various molecular properties (dipole moments, polarizabilities, magnetic constants, etc.). Visualization modules are also available.

* Treatment of Environmental Effects
Supports methods to include solvent and environmental effects, such as the Polarizable Continuum Model (PCM), polarizable embedding (PE) model, and Frozen Density Embedding (FDE).

* Extensions & Interfacing
A Python interface with OpenFermion is implemented, enabling integration with quantum computer simulations.

* Incorporation of QED Effects
Functionality is implemented to introduce effective potentials for QED (quantum electrodynamics) effects.

hybrid parallellization

• OpenFermion

• All-electron method
• Atom-localized basis/Gaussian basis
• Density functional method