Accurate Sampling with Noisy Forces from Approximate Computing

Abstract

In scientific computing, the acceleration of atomistic computer simulations by means of custom hardware is finding ever-growing application. A major limitation, however, is that the high efficiency in terms of performance and low power consumption entails the massive usage of low precision computing units. Here, based on the approximate computing paradigm, we present an algorithmic method to compensate for numerical inaccuracies due to low accuracy arithmetic operations rigorously, yet still obtaining exact expectation values using a properly modified Langevin-type equation.

Keywords

• approximate computing
• CP2K
• fluctuation-dissipation theorem
• FPGA
• i-PI
• low precision arithmetic