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We present a ``coarse molecular dynamics'' approach and apply it to studying the kinetics and thermodynamics of a peptide fragment dissolved in water. Short bursts of appropriately initialized simulations are used to infer the deterministic…
Recent quantum algorithms pertaining to electronic structure theory primarily focus on threshold-based dynamic construction of ansatz by selectively including important many-body operators. These methods can be made systematically more…
Ab initio molecular dynamics (AIMD) with hybrid density functionals and plane wave basis is computationally expensive due to the high computational cost of exact exchange energy evaluation. Recently, we proposed a strategy to combine…
PLUMED is an open-source software package that is widely used for analyzing and enhancing molecular dynamics simulations that works in conjunction with most available molecular dynamics softwares. While the computational cost of PLUMED…
Aero-optic effects due to turbulence can reduce the effectiveness of transmitting light waves to a distant target. Methods to compensate for turbulence typically rely on realistic turbulence data, which can be generated by i) experiment,…
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…
Ultrafast chemical reactions are difficult to simulate because they involve entangled, many-body wavefunctions whose computational complexity grows rapidly with molecular size. In photochemistry, the breakdown of the Born-Oppenheimer…
Efficient simulation of nonlinear and dispersive free-surface flows governed by the incompressible Navier-Stokes equations remains a central challenge in ocean and coastal engineering. The computational bottleneck arises from solving a…
The atomistic resolution recently achieved by ultrafast spectroscopies demands corresponding theoretical advances. Real-time time-dependent density-functional theory (RT-TDDFT) with Ehrenfest dynamics offers an optimal trade-off between…
We present a projection-based numerical integration technique to deal with embedded interface in finite element (FE) framework. The element cut by an embedded interface is denoted as a cut cell. We recognize elemental matrices of a cut cell…
Within the framework of linear-scaling Kohn-Sham density functional theory, a robust method for maintaining compact localized orbitals close to the ground state is coupled with nuclear dynamics. This allows to obviate the commonly employed…
Data explosion and an increase in model size drive the remarkable advances in large-scale machine learning, but also make model training time-consuming and model storage difficult. To address the above issues in the distributed model…
The current study aims to evaluate and investigate the development of projection-based reduced-order models (ROMs) for efficient and accurate RDE simulations. Specifically, we focus on assessing the projection-based ROM construction…
Kernel-based methods for support vector machines (SVM) have shown highly advantageous performance in various applications. However, they may incur prohibitive computational costs for large-scale sample datasets. Therefore, data reduction…
We introduce the concept of compressed convolution, a technique to convolve a given data set with a large number of non-orthogonal kernels. In typical applications our technique drastically reduces the effective number of computations. The…
A programmable quantum processor is a fundamental model of quantum computation. In this model, any quantum channel can be approximated by applying a fixed universal quantum operation onto an input state and a quantum `program' state, whose…
Vibrational spectroscopy provides a powerful connection between molecular dynamics (MD) simulations and experiment, but its routine use in condensed-phase systems remains limited. We introduce mimyria, a modular and automated framework that…
We construct compositional continuous approximations for an interconnection of infinitely many discrete-time switched systems. An approximation (known as abstraction) is itself a continuous-space system, which can be used as a replacement…
Quantum simulation of materials is a promising application area of quantum computers. To practically realize this promise, we must reduce quantum resources while maintaining accuracy. In electronic structure calculations on classical…
We propose a new data analysis approach for the efficient post-processing of bundles of finite element data from numerical simulations. The approach is based on the mathematical principles of symmetry. We consider the case where simulations…