相关论文: Force Matching and Iterative Boltzmann Inversion C…
-Molecular simulations allow the study of properties and interactions of molecular systems. This article presents an improved version of the Adaptive Resolution Scheme that links two systems having atomistic (also called fine-grained) and…
Electrostatic field matching (EFM) has recently appeared as a novel physics-inspired paradigm for data generation and transfer using the idea of an electric capacitor. However, it requires modeling electrostatic fields using neural…
Electric control of magnetic properties is an important challenge for modern magnetism and spintronic development. In particular, an ability to write magnetic state electrically would be highly beneficial. Among other methods, the use of…
Using the properties of the local Boltzmann weights of integrable interaction-round-a-face (IRF or face) models we express local operators in terms of generalized transfer matrices. This allows for the derivation of discrete functional…
The interacting boson-fermion model (IBFM), with parameters determined from the microscopic Hartree-Fock-Bogoliubov (HFB) approximation, based on the parametrization D1M of the Gogny energy density functional (EDF), is employed to study the…
We characterize both analytically and numerically short-range forces between spatially diffuse interfaces in multi-phase-field models of polycrystalline materials. During late-stage solidification, crystal-melt interfaces may attract or…
Despite the significant increase in computational power, molecular modeling of protein structure using classical all-atom approaches remains inefficient, at least for most of the protein targets in the focus of biomedical research. Perhaps…
The structure of polyelectrolytes is highly sensitive to small changes in the interactions between its monomers. In particular, interactions mediated by counterions play a significant role, and are affected by both specific molecular…
Molecular dynamics (MD) simulation is essential for various scientific domains but computationally expensive. Learning-based force fields have made significant progress in accelerating ab-initio MD simulation but are not fast enough for…
Recent advances in coarse-grained lattice and off-lattice protein models are reviewed. The sequence dependence of thermodynamical folding properties are investigated and evidence for non-randomness of the binary sequences of good folders…
Spatial coherence plays an important role in several real-world applications ranging from imaging to communication. As a result, its accurate characterization and measurement are extremely crucial for its optimal application. However,…
Gaussian process (GP) emulator has been used as a surrogate model for predicting force field and molecular potential, to overcome the computational bottleneck of molecular dynamics simulation. Integrating both atomic force and energy in…
White dwarf atmospheres are subjected to gravitational potentials around $10^5$ times larger than occur on Earth. They provide a unique environment in which to search for any possible variation in fundamental physics in the presence of…
In the literature, contradictory results have been published regarding the form of the limiting (long-time) grain size distribution (LGSD) that characterizes the late stage grain coarsening in two-dimensional and quasi-two-dimensional…
We systematically derive an exact coarse-grained description for interacting particles with thermodynamically consistent stochastic dynamics, applicable across different observation scales, the mesoscopic and the macroscopic. We implement…
We present a characterization of the many-body lattice wave functions obtained from the conformal blocks (CBs) of the Ising conformal field theory (CFT). The formalism is interpreted as a matrix product state using continuous ancillary…
To acquire the ability to numerically study the rheology of particulate two-phase flows that lack scale separation, we present a general method to average or coarse-grain the equations of motion of a mixture of a continuous fluid of…
We study gauging operations (or group extensions) in (smeared) boundary conformal field theories (BCFTs) and bulk conformal field theories, and their applications to various phenomena in topologically ordered systems. We apply the resultant…
A phase-field model is developed to simulate intergranular corrosion of ferritic/martensitic steels exposed to liquid lithium. The chromium concentration of the material is used to track the mass transport within the metal and liquid…
Designing metal-organic frameworks (MOFs) with novel chemistries is a longstanding challenge due to their large combinatorial space and complex 3D arrangements of the building blocks. While recent deep generative models have enabled…