相关论文: Understanding long-time vacancy aggregation in iro…
We study the relaxation of a test particle immersed in a bath of field particles interacting via weak long-range forces. To order 1/N in the $N\to +\infty$ limit, the velocity distribution of the test particle satisfies a Fokker-Planck…
A detailed description of the activation-relaxation technique (ART) is presented. This method defines events in the configurational energy landscape of disordered materials, such as a-Si, glasses and polymers, in a two-step process: first,…
Using the density functional theory, we perform a full atomic relaxation of the bulk ferrite with 12.5%-concentration of monoatomic interstitial Cr periodically located at the edges of the bcc Fe$_\alpha$ cell. We show that structural…
Density functional theory (DFT)-based simulations of materials have first-principles accuracy, but are very computationally expensive. For simulating various properties of multi-component alloys, the cluster expansion (CE) technique has…
The variational cluster approach (VCA) is applied to the one-dimensional Hubbard model at zero temperature using clusters (chains) of up to ten sites with full diagonalization and the Lanczos method as cluster solver. Within the framework…
The microscopic model of atomic diffusion is considered to describe the short-range order relaxation kinetics within the f.c.c.-Ni-Fe Permalloys. The model takes into account both the discrete and anisotropic characters of atomic jumps…
The atomic structure, mechanical and thermodynamic stability of vacancy clusters in Cu are studied by atomistic simulations. The most stable atomic configuration of small vacancy clusters is determined. The mechanical stability of the…
The Nabarro-Herring (N-H) diffusional creep theory postulates the vacancy-mediated transport of atoms under a stress gradient as the creep mechanism under low-stress and high-temperature conditions. In multicomponent alloys, we premise that…
Segregation, precipitation, and phase separation in Fe-Cr systems is investigated. Monte Carlo simulations using semiempirical interatomic potential, first-principles total energy calculations, and experimental spectroscopy are used. In…
Diffusion Transformers (DiT) excel at image and video generation but face computational challenges due to the quadratic complexity of self-attention operators. We propose DiTFastAttn, a post-training compression method to alleviate the…
The simulation of strongly correlated electron systems remains a formidable challenge. Certain experimentally relevant dynamical response functions are especially difficult to calculate, due to issues of finite-size effects and the ill…
Spectral Clustering as a relaxation of the normalized/ratio cut has become one of the standard graph-based clustering methods. Existing methods for the computation of multiple clusters, corresponding to a balanced $k$-cut of the graph, are…
Decoherence of a center spin or qubit in a spin bath is essentially determined by the many-body bath evolution. The bath dynamics can start either from a pure state or, more generally, from a statistical ensemble. In the preceding article…
Simulating energy systems is vital for energy planning to understand the effects of fluctuating renewable energy sources and integration of multiple energy sectors. Capacity expansion is a powerful tool for energy analysts and consists of…
Multi-view action clustering leverages the complementary information from different camera views to enhance the clustering performance. Although existing approaches have achieved significant progress, they assume all camera views are…
While lateral interaction models for reactions at surfaces have steadily gained popularity and grown in terms of complexity, their use in chemical kinetics has been impeded by the low performance of current KMC algorithms. The origins of…
Learning robot policies that capture multimodality in the training data has been a long-standing open challenge for behavior cloning. Recent approaches tackle the problem by modeling the conditional action distribution with generative…
Kinetic Monte Carlo (KMC) is a powerful method for simulation of diffusion processes in various systems. The accuracy of the method, however, relies on the extent of details used for the parameterization of the model. Migration barriers are…
Recently it was shown that the quantum behavior of an intense cavity field can be revealed by measuring the steady atomic correlations between two ideal atoms, which interact with the same leaking cavity mode. Considering a weak atom-field…
The emergence of clustering and coarsening in crowded ensembles of self-propelled agents is studied using a lattice model in one-dimension. The persistent exclusion process, where particles move at directions that change randomly at a low…