计算物理
Donor-acceptor pairs (DAPs) in wide-bandgap semiconductors are promising platforms for the realization of quantum technologies, due to their optically controllable, long-range dipolar interactions. Specifically, Al-N DAPs in bulk silicon…
We present a comprehensive review of the emerging crystal structure determination method Parameter Space Concept (PSC), which solves and refines either partial or complete crystal structures by mapping each experimental or theoretical…
The directed self-assembly (DSA) of block copolymers (BCPs) offers a highly promising approach for the fabrication of contact holes or vertical interconnect access at sub-7nm technology nodes. To fabricate circular holes with precisely…
The mechanical properties of periodic microstructures are pivotal in various engineering applications. Homogenization theory is a powerful tool for predicting these properties by averaging the behavior of complex microstructures over a…
The effective deployment and application of advanced methodologies for quantum chemistry is inherently linked to the optimal usage of emerging and highly diversified computational resources. This paper examines the synergistic utilization…
The availability of open-source molecular simulation software packages allows scientists and engineers to focus on running and analyzing simulations without having to write, parallelize, and validate their own simulation software. While…
Twisted multilayer graphene, characterized by its moir\'e patterns arising from inter-layer rotational misalignment, serves as a rich platform for exploring quantum phenomena. Machine learning interatomic potentials (MLIPs) are a promising…
This paper introduces a spectral analysis of time-seires data derived from real-time time-dependent density functional theory (TDDFT) using Singular Spectrum Analysis (SSA). TDDFT is a robust method for obtaining molecular excited states…
The thermal conductivity of thin films is commonly estimated using the 3-omega experimental method. When calibrating the test setup, it is customary to use a specimen with a known thermal conductivity for validation. However, when…
This paper is about perfectly electrically conducting structures designed to produce negligible scattered power when exposed to a time-harmonic plane electromagnetic wave. The structures feature cavities capable of concealing objects.…
Understanding how complex systems transition between states requires mapping the energy landscape that governs these changes. Local transition-state networks reveal the barrier architecture that explains observed behaviour and enables…
Frictional sliding contact in hydrodynamic environments can be found in a range of engineering applications. Accurate modeling requires an integrated numerical framework capable of resolving large relative motions, multiphase interactions,…
An introduction to numerical large-deviation sampling is provided. First, direct biasing with a known distribution is explained. As simple example, the Bernoulli experiment is used throughout the text. Next, Markov chain Monte Carlo (MCMC)…
Constant potential molecular dynamics simulation plays important role for applications of electrochemical systems, yet the calculation of charge fluctuation on electrodes remains a computational bottleneck. We propose a highly scalable,…
Monte Carlo methods are widely used for neutron transport simulations at least partly because of the accuracy they bring to the modeling of these problems. However, the computational burden associated with the slow convergence rate of Monte…
Mechanistic microstructure-informed constitutive models for the mechanical response of polycrystals are a cornerstone of computational materials science. However, as these models become increasingly more complex - often involving coupled…
In this article, we derive a theoretical formalism that unifies the rigorous coupled wave analysis and the dynamical diffraction theory. Based on this formalism, we design a computational approach for the diffraction calculation for the…
A new computational method to solve the hyperbolic (Vlasov) equation and the elliptic (Poisson-like) equation at the polar axis is proposed. It is shown that the value of a scalar function at the polar axis can be predicted by its…
Accurate estimation of the run time of computational codes has a number of significant advantages for scientific computing. It is required information for optimal resource allocation, improving turnaround times and utilization of science…
Methane (CH$_4$) is the most prevalent hydrocarbon and a significant greenhouse gas found in the atmosphere. Buoyancy-driven CH$_4$ bubble growth and migration within muddy aquatic sediments are closely associated with sediment fracturing.…