In 2009 he shared the Dirac Medal with Michele Parrinello for their development of the ab initio molecular dynamics simulation method. The method combines the quantum mechanical density functional theory for calculation of electronic structure with methods of molecular dynamics for the simulation of classical ("Newtonian") atomic movements. They call their procedure ab initio molecular dynamics ; it is also well known as the Car–Parrinello method. The procedure was jointly developed by both men in 1985, when they were in Trieste. Their procedure has found various applications in solid-state physics, biochemistry, chemical physics, and materials science.
In 1990 he received the Hewlett-Packard prize of the European Physical Society, in 1995 the Rahman Prize of the American Physical Society, where he is a Fellow, and in 2009 with Parinello the Sidney Fernbach Award of the IEEE. In 2008, he received the Humboldt Foundation Research Award for senior US scientists. In 2007, a birthday symposium was held at ICTP. He received the Aneesur Rahman prize in computational physics. The Aneesur Rahman Prize is the highest honor given by the American Physical Society for work in computational physics. In 2020 he was awarded the Benjamin Franklin Medal (Franklin Institute) in Chemistry.
In 2016 he was elected to the National Academy of Sciences. In the same year he was awarded the American Chemical Society's Award in Theoretical Chemistry.