Related papers: Accelerating first-principles molecular-dynamics t…
Efficient molecular dynamics (MD) simulation is vital for understanding atomic-scale processes in materials science and biophysics. Traditional density functional theory (DFT) methods are computationally expensive, which limits the…
Transport coefficients are of crucial importance in theoretical as well as experimental studies. Despite substantial research on classical hard sphere/disk gases in low and high density regimes, a thorough investigation of transport…
The evolution of molecular dynamics (MD) simulations has been intimately linked to that of computing hardware. For decades following the creation of MD, simulations have improved with computing power along the three principal dimensions of…
Analog computing based on memristor technology is a promising solution to accelerating the inference phase of deep neural networks (DNNs). A fundamental problem is to map an arbitrary matrix to a memristor crossbar array (MCA) while…
Lattice thermal conductivity (LTC) is a critical parameter for thermal transport properties, playing a pivotal role in advancing thermoelectric materials and thermal management technologies. Traditional computational methods, such as…
A computer simulation has to be fast to be helpful, if it is employed to study the behavior of a multicomponent dynamic system. This paper discusses modeling concepts and algorithmic techniques useful for creating such fast simulations.…
In a recent paper we have suggested that the finite temperature density matrix can be computed efficiently by a combination of polynomial expansion and iterative inversion techniques. We present here significant improvements over this…
One of the ways natural and synthetic systems regulate temperature is via circulating fluids through vasculatures embedded within their bodies. Because of the flexibility and availability of proven fabrication techniques, vascular-based…
Modelling micro- and meso-scopic scale thermodynamic and transport properties of soft condensed matter hinges upon its representation. This is especially relevant for polar solvents such as water, since these require effective…
The highly anisotropic thermal conductivity in layered materials is crucial for a broad range of applications such as thermal management of electronic devices, thermal insulation, and thermoelectrics. Understanding of anisotropic thermal…
We perform machine learning (ML) simulations and density functional theory (DFT) calculations to search for materials with low lattice thermal conductivity, $\kappa_L$. Several cadmium (Cd) compounds containing elements from the…
As lean premixed combustion systems are more susceptible to combustion instabilities than non-premixed systems, there is an increasing demand for improved numerical design tools that can predict the occurrence of combustion instabilities…
Path integral molecular dynamics simulations, combined with an ab initio evaluation of interactions using electronic structure theory, incorporate the quantum mechanical nature of both the electrons and nuclei, which are essential to…
The simulation of turbulence in the boundary region of a tokamak is crucial for understanding and optimizing the performance of fusion reactors. In this work, the use of low-rank linear algebra techniques is shown to enhance the efficiency…
Molecular dynamics simulations yield large amounts of trajectory data. For their durable storage and accessibility an efficient compression algorithm is paramount. State of the art domain-specific algorithms combine quantization, Huffman…
The calculation of caloric properties such as heat capacity, Joule-Thomson coefficients and the speed of sound by classical force-field-based molecular simulation methodology has received scant attention in the literature, particularly for…
Thermal and mechanical properties of two-dimensional nanomaterials are commonly studied by calculating force constants using the density functional theory (DFT) and classical molecular dynamics (MD) simulations. Although DFT simulations…
The efficient and economical exploitation of polymers with high thermal conductivity is essential to solve the issue of heat dissipation in organic devices. Currently, the experimental preparation of functional thermal conductivity polymers…
The need to use a short time step is a key limit on the speed of molecular dynamics (MD) simulations. Simulations governed by classical potentials are often accelerated by using a multiple-time-step (MTS) integrator that evaluates certain…
Recent advances in our understanding of thermal transport in nanocrystalline systems are responsible for the integration of new technologies into advanced energy systems, including thermoelectric refrigeration systems and renewable energy…