计算物理
We present an efficient implementation of the Generalized Green's function Cluster Expansion (GGCE), which is a new method for computing the ground-state properties and dynamics of polarons (single electrons coupled to lattice vibrations)…
By circumventing the resolution limitations of optics, coherent diffractive imaging (CDI) and ptychography are making their way into scientific fields ranging from X-ray imaging to astronomy. Yet, the need for time consuming iterative phase…
Hybrid density functional theory (DFT) remains intractable for large periodic systems due to the demanding computational cost of exact exchange. We apply the tensor hypercontraction (THC) (or interpolative separable density fitting)…
In this work, we quantify the impact of grain boundary (GB) and surface diffusion on fission gas bubble evolution and fission gas release in UO$_2$ nuclear fuel using simulations with a hybrid phase field/cluster dynamics model. We begin…
RevelsMD is a new open source Python library, which uses reduced variance force sampling based estimators to calculate 3D particle densities and radial distribution functions from molecular dynamics simulations. This short note describes…
Field emission coupled with molecular dynamics simulation (FEcMD) software package is a computational tool for studying the electron emission characteristics and the atomic structure evolution of micro- and nano-protrusions made of pure…
Molecular conformation generation, a critical aspect of computational chemistry, involves producing the three-dimensional conformer geometry for a given molecule. Generating molecular conformation via diffusion requires learning to reverse…
We present a Weakly Compressible SPH (WCSPH) formulation with a temporally variable speed of sound. The benefits of a time-varying sound speed formulation and the weaknesses of a constant sound speed formulation are worked out. It is shown…
A novel parallelization paradigm has been developed for multi-GPU architectures. Classical multi-GPU parallelization for SPH rely on domain decomposition. In our approach each particle can be assigned to a GPU independently of its position…
We review an explicit approach to obtaining numerical solutions of the Schr\"odinger equation that is conceptionally straightforward and capable of significant accuracy and efficiency. The method and its efficacy are illustrated with…
The M series of chips produced by Apple have proven a capable and power-efficient alternative to mainstream Intel and AMD x86 processors for everyday tasks. Additionally, the unified design integrating the central processing and graphics…
A novel two-dimensional carbon allotrope called PCF-graphene has been theoretically proposed. The development of its nanostructured morphology has arrangement a non-aromatic molecule cyclooctatetraene as a precursor (poly-cyclooctatetraene…
In this work, we present a theoretical investigation of the elasticity properties of new exotic carbon allotropes studied recently called Irida-graphene and Sun-graphene. The Irida-graphene is a new 2D all-sp2 carbon allotrope composed of…
We present a stable and systematically improvable quantum Monte Carlo (QMC) approach to calculating excited-state energies, which we implement using our fast randomized iteration method for the full configuration interaction problem…
We present three modifications to our recently introduced fast randomized iteration method for full configuration interaction (FCI-FRI) and investigate their effects on the method's performance for Ne, H$_2$O, and N$_2$. The initiator…
A comparison is made between the three principal methods for analysis of neutron and X-ray diffraction data from noble gas fluids by direct Fourier transform. All three methods (standard Fourier transform, Lorch modification and…
Ray flow methods provide efficient tools for modelling wave energy transport in complex systems at high-frequencies. We compare two Petrov-Galerkin discretizations of a phase-space boundary integral model for stationary wave energy…
Optimizing shapes and topology of physical devices is crucial for both scientific and technological advancements, given its wide-ranging implications across numerous industries and research areas. Innovations in shape and topology…
We show that deep learning algorithms can be deployed to study bifurcations of particle trajectories. We demonstrate this for two physical systems, the unperturbed Duffing equation and charged particles in magnetic reversal by using the AI…
The Fokker-Planck (FP) equation is a linear partial differential equation which governs the temporal and spatial evolution of the probability density function (PDF) associated with the response of stochastic dynamical systems. An exact…