# Code interoperability extends the scope of quantum simulations

@article{Govoni2021CodeIE, title={Code interoperability extends the scope of quantum simulations}, author={Marco Govoni and Jonathan K. Whitmer and Juan J. de Pablo and François Gygi and Giulia Galli}, journal={npj Computational Materials}, year={2021}, volume={7}, pages={1-10} }

The functionality of many materials is critically dependent on the integration of dissimilar components and on the interfaces that arise between them. The description of such heterogeneous components requires the development and deployment of first principles methods, coupled to appropriate dynamical descriptions of matter and advanced sampling techniques, in order to capture all the relevant length and time scales of importance to the materials’ performance. It is thus essential to build…

## 2 Citations

Machine learning dielectric screening for the simulation of excited state properties of molecules and materials†

- Medicine, PhysicsChemical science
- 2021

This work provides a strategy to combine machine learning with electronic structure calculations to accelerate first principles simulations of excited-state properties and leads to a substantial improvement in the efficiency of calculations of finite temperature spectra.

Quantum Simulations of Material Properties on Quantum Computers

- 2021

We discuss computational frameworks to carry out electronic structure calculations of materials on noisy intermediate scale quantum computers using embedding theories and effective manybody…

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