{"id":2308,"date":"2018-12-04T16:00:26","date_gmt":"2018-12-05T00:00:26","guid":{"rendered":"https:\/\/azure.microsoft.com\/en-us\/blog\/quantum\/?p=2308"},"modified":"2024-12-23T10:00:35","modified_gmt":"2024-12-23T18:00:35","slug":"simulating-nature-with-the-new-microsoft-quantum-development-kit-chemistry-library","status":"publish","type":"post","link":"https:\/\/azure.microsoft.com\/en-us\/blog\/quantum\/2018\/12\/04\/simulating-nature-with-the-new-microsoft-quantum-development-kit-chemistry-library\/","title":{"rendered":"Simulating nature with the new Microsoft Quantum Development Kit chemistry library"},"content":{"rendered":"\n

Quantum computers have the potential to solve the world\u2019s hardest computational problems and alter the economic, industrial, academic, and societal landscape. In just hours or days, a quantum computer can solve complex problems that would otherwise take billions of years to solve.<\/p>\n\n\n\n

To unlock these potential applications, the Microsoft Quantum Development Kit includes a new chemistry library that allows chemists to simulate molecular interactions and explore quantum algorithms for real-world applications in the chemistry domain. Features included in the library are state-of-the-art Q# implementations of methods for Hamiltonian simulation \u2013 including Trotterization and Qubitization techniques \u2013 state preparation techniques, and samples to help chemists to get started quickly.<\/p>\n\n\n\n

For example, the 100-year-old Haber-Bosch process<\/a>, a key industrial process to create artificial fertilizers, might be improved using computational chemistry methods that are enhanced by quantum computing. That could improve the catalytic process for creating ammonia from atmospheric nitrogen, a process that currently requires high temperatures, high pressures, and carefully selected catalysts. This process is so heat- and pressure-intensive that it consumes upwards of two percent of the world\u2019s natural energy sources. Using quantum algorithms such as those supported by the Microsoft Quantum chemistry library, scientists can learn from nature\u2019s natural process of nitrogen fixation how to achieve this task at lower pressures and temperatures.<\/p>\n\n\n\n

Microsoft Quantum & Pacific Northwest Laboratory collaboration<\/h2>\n\n\n\n

The Microsoft Quantum Development Kit chemistry library was developed in collaboration with Pacific Northwest National Laboratory<\/a> (PNNL), a leader in both chemistry and data analytics. The chemistry library \u2013 working with PNNL\u2019s NWChem<\/a>, an open-source, high-performance computational chemistry tool developed by the U.S. Department of Energy\u2019s Office of Science \u2013 enables quantum solutions to solve computationally complex chemistry problems.<\/p>\n\n\n\n

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\u201cQuantum computing has the potential to help us answer our questions much, much faster with much higher accuracy.\u201d  Wendy Shaw, Director, Physical Sciences Division, Pacific Northwest National Laboratory<\/p>\n<\/blockquote>\n\n\n\n

Tackling hard computational chemistry problems using the quantum chemistry library<\/h2>\n\n\n\n

To get started in quantum chemistry simulations, the chemistry library offers features such as: <\/span><\/p>\n\n\n\n