Schrödinger Extends Materials Science Capabilities through Integration with QUANTUM ESPRESSO
NEW YORK, NY (January 24, 2017) - Schrödinger Inc. and the Quantum Espresso Foundation are pleased to announce the integration of the QUANTUM ESPRESSO density functional theory (DFT) modeling software into Schrödinger’s Materials Science Suite to enable expanded use of first-principles simulation in industrial and academic research laboratories. The December 2016 release of the Schrödinger Materials Science Suite includes for the first time interfaces to QUANTUM ESPRESSO for simulation set-up and property analysis, making simulation of crystalline materials and surfaces accessible to both experts and non-experts alike. This new development is the result of an ongoing collaboration between Schrödinger and the Quantum Espresso Foundation.
QUANTUM ESPRESSO is the leading high-performance, open-source quantum mechanical software for nanoscale modeling of materials. It has a broad user community worldwide and is a key technology for many computational materials development projects. QUANTUM ESPRESSO has been successfully deployed in a wide range of applications, including thermoelectric energy conversion, photovoltaics, and catalysis.
For more than 20 years, Schrödinger has developed computational chemistry tools for chemical discovery. Inclusion of QUANTUM ESPRESSO will expand the application of the Schrödinger Suite to include periodic ‘hard’ materials – chemical structures with crystalline structures. “We are pleased to be working with Schrödinger on integration of QUANTUM ESPRESSO with Schrödinger’s advanced materials modeling environment. The collaboration will expand our reach into a broader and more diverse community of end users, who will benefit from the ease of accessibility to the model builders, calculation interfaces, and workflows” says Dr. Stefano Baroni, Professor of Physics at Scuola Internazionale Superiore di Studi Avanzati (SISSA), Trieste, Italy, and founding director of the Quantum Espresso Foundation. “QUANTUM ESPRESSO is a superior solution for periodic materials simulation for our users. We are excited to bring it into our Materials Science Suite for first-principles analysis, allowing automated workflows for crystal materials discovery and optimization,” adds Dr. Mathew D. Halls, Schrödinger’s Vice President of Materials Science.
Schrödinger is a leading provider of advanced molecular simulations and enterprise software solutions and services for its clients, which include all major pharmaceutical and biotechnology companies worldwide, as well as leading materials science researchers. Schrödinger also establishes deep partnerships and collaborations with companies in such fields as biotechnology, pharmaceuticals, chemicals, and electronics, and helped found the biotech companies Nimbus Therapeutics, Morphic Therapeutic, and Relay Therapeutics. Schrödinger’s investors include David E. Shaw and Bill Gates. Through significant long-term investments in basic research, Schrödinger has made scientific breakthroughs across many areas of drug discovery and materials science. Hundreds of peer-reviewed scientific publications by Schrödinger scientists are frequently among the most heavily cited in their fields. Founded in 1990, Schrödinger has nearly 300 employees and operations in the United States, Europe, Japan, and India, as well as business partners in China and Korea. For more information, please visit www.schrodinger.com.
About QUANTUM ESPRESSO
QUANTUM ESPRESSO is the most widely used distribution of open source codes for the quantum-mechanical modeling of materials, based on Density Functional Theory and the plane-wave pseudo-potential method. More than 1000 scientific papers are being published yearly using QUANTUM ESPRESSO. Written by and for experts in theoretical materials science, QUANTUM ESPRESSO is becoming increasingly popular among non-specialists in a broad range of disciplines, including chemistry, biochemistry, experimental physics, Earth and planetary sciences, and many branches of engineering. The Quantum Espresso Foundation is a non-profit, UK-based company, whose mission is to foster the development, maintenance, and distribution of high-quality scientific software in the field of quantum-mechanical materials modelling, and to promote education and training in related fields.