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Inter-atomic forces in Quantum Monte Carlo

Understanding inter-atomic forces is essential to determine the ground state configuration of molecules, their dynamics, and chemical behavior. We have recently extended the leading to this technology to study inter-atomic forces in a range of systems that calculate the forces between atoms. The proposed project will exploit Quantum Monte Carlo method to allow it other electronic structure methods cannot reach, including van der Waals attraction, the Peierls distortion, and molecules containing heavy ions. The project will not only deliver new insights and motivate experimental work on these systems, but also lay the groundwork for future atomic force calculations.