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 rigorously compensate for numerical inaccuracies due to low-accuracy arithmetic operations, yet still obtaining exact expectation values using a properly modified Langevin-type equation.

References in corpus (26)

• CP2K: An Electronic Structure and Molecular Dynamics Software Package -- Quickstep: Efficient and Accurate Electronic Structure Calculations
• Quantum Computing with Very Noisy Devices
• Deep Learning with Limited Numerical Precision
• Towards fault-tolerant quantum computing with trapped ions
• An Efficient and Accurate Car-Parrinello-like Approach to Born-Oppenheimer Molecular Dynamics
• Environment Dependent Interatomic Potential for Bulk Silicon
• i-PI 2.0: A Universal Force Engine for Advanced Molecular Simulations
• Implementing a strand of a scalable fault-tolerant quantum computing fabric
• Efficient fault-tolerant quantum computing
• Ab-Initio Molecular Dynamics
• Modeling of Covalent Bonding in Solids by Inversion of Cohesive Energy Curves
• JANUS: an FPGA-based System for High Performance Scientific Computing
• Highly accelerated simulations of glassy dynamics using GPUs: caveats on limited floating-point precision
• Performance potential for simulating spin models on GPU
• Janus II: a new generation application-driven computer for spin-system simulations
• Quantum Ring-Polymer Contraction Method: Including nuclear quantum effects at no additional computational cost in comparison to ab-initio molecular dynamics
• Astrophysics on the GRAPE Family of Special Purpose Computers
• Linear scaling electronic structure calculations and accurate sampling with noisy forces
• On the role of interfacial hydrogen bonds in "on-water" catalysis
• Disordered Crystals from First Principles I: Quantifying the Configuration Space
• Self-consistent field theory based molecular dynamics with linear system-size scaling
• Changing Computing Paradigms Towards Power Efficiency
• On the optimal calculation of the pair correlation function for an orthorombic system
• Low-cost orbital-based linear-scaling \emph{ab initio} molecular dynamics for weakly-interacting systems
• A Massively Parallel Algorithm for the Approximate Calculation of Inverse p-th Roots of Large Sparse Matrices
• Using Approximate Computing for the Calculation of Inverse Matrix p-th Roots

Cited by in corpus (4)

• CP2K: An Electronic Structure and Molecular Dynamics Software Package -- Quickstep: Efficient and Accurate Electronic Structure Calculations
• Towards Electronic Structure-Based Ab-Initio Molecular Dynamics Simulations with Hundreds of Millions of Atoms
• Parallel Quantum Chemistry on Noisy Intermediate-Scale Quantum Computers
• A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K