Related papers: Computational Efficiency and Amdahl's law for the …
Computing condensed phase spectra from atomistic simulations requires calculating correlation functions from molecular dynamics and can be very expensive. A totally general, data-driven method to reduce cost is to employ an exact rewriting…
This note argues for more use of simple models beyond Amdahl's Law: Bottleneck Analysis, Little's Law, and a M/M/1 Queue.
A theoretical scheme for the treatment of an open molecular system with electrons and nuclei is proposed. The idea is based on the Grand Canonical description of a quantum region embedded in a classical reservoir of molecules. Electronic…
Finite element methods based on cut-cells are becoming increasingly popular because of their advantages over formulations based on body-fitted meshes for problems with moving interfaces. In such methods, the cells (or elements) which are…
In recent years, the state-of-the-art in deep learning has been dominated by very large models that have been pre-trained on vast amounts of data. The paradigm is very simple: investing more computational resources (optimally) leads to…
We propose a faster algorithm for individual based simulations for adaptive dynamics based on a simple modification to the standard Gillespie Algorithm for simulating stochastic birth-death processes. We provide an analytical explanation…
The implementation of machine learning in Internet of Things devices poses significant operational challenges due to limited energy and computation resources. In recent years, significant efforts have been made to implement simplified ML…
The paper explains why Amdahl's Law shall be interpreted specifically for distributed parallel systems and why it generated so many debates, discussions, and abuses. We set up a general model and list many of the terms affecting parallel…
Including quantum mechanical effects on the dynamics of nuclei in the condensed phase is challenging, because the complexity of exact methods grows exponentially with the number of quantum degrees of freedom. Efforts to circumvent these…
This paper proposes an adaptive neural-compilation framework to address the problem of efficient program learning. Traditional code optimisation strategies used in compilers are based on applying pre-specified set of transformations that…
We propose a concise approximate description, and a method for efficiently obtaining this description, via adaptive random sampling of the performance (running time, memory consumption, or any other profileable numerical quantity) of a…
Quantum hardware suffers from intrinsic device heterogeneity and environmental drift, forcing practitioners to choose between suboptimal non-adaptive controllers or costly per-device recalibration. We derive a scaling law lower bound for…
Theoretical concepts in condensed matter physics are typically verified and also developed by exploiting computer simulations mostly in simple models. Predictions based on these usually isotropic models are often at odds with measurement…
In this work, an efficient approximation scheme has been proposed for getting accurate approximate solution of nonlinear partial differential equations with constant or variable coefficients satisfying initial conditions in a series of…
At the Institute for Thermodynamics and Thermal Process Engineering (ITT) about 100 molecular models for pure substances have been developed so far. These models reproduce vapor pressure, saturated liquid density, and enthalpy of…
In this paper, we investigate the equilibrium statistical properties of both the force and potential interpolations of adaptive resolution simulation (AdResS) under the theoretical framework of grand-canonical like AdResS (GC-AdResS). The…
We discuss the design of state-of-the-art numerical methods for molecular dynamics, focusing on the demands of soft matter simulation, where the purposes include sampling and dynamics calculations both in and out of equilibrium. We discuss…
The challenge of mastering computational tasks of enormous size tends to frequently override questioning the quality of the numerical outcome in terms of accuracy. By this we do not mean the accuracy within the discrete setting, which…
Line-by-line calculations are becoming the standard procedure for carrying spectral simulations. However, it is important to insure the accuracy of such spectral simulations through the choice of adapted models for the simulation of key…
Classical molecular dynamics (MD) simulations will be able to reach sampling in the second timescale within five years, producing petabytes of simulation data at current force field accuracy. Notwithstanding this, MD will still be in the…