Related papers: Universal Free Energy Landscape Produces Efficient…
Energy landscapes are high-dimensional surfaces representing the dependence of system energy on variable configurations, which determine crucially the system's emergent behavior but are difficult to be analyzed due to their high-dimensional…
The dissociation of excited electron-hole pairs is a microscopic process that is fundamental to the performance of photovoltaic systems. For this process to be successful, the oppositely charged electron and hole must overcome an…
Ambiguities in the definition of stored energy within distributed or radiating electromagnetic systems motivate the discussion of the well-defined concept of recoverable energy. This concept is commonly overlooked by the community and the…
Ground state structures found in nature are in many cases of high symmetry. But structure prediction methods typically render only a small fraction of high symmetry structures. Especially for large crystalline unit cells there are many low…
Accurately determining the crystallographic structure of a material, organic or inorganic, is a critical primary step in material development and analysis. The most common practices involve analysis of diffraction patterns produced in…
The investigation of magnetic energy landscapes and the search for ground states of magnetic materials using ab initio methods like density functional theory (DFT) is a challenging task. Complex interactions, such as superexchange and…
Translating the complex, multi-dimensional data from simulations of biomolecules to intuitive knowledge is a major challenge in computational chemistry and biology. The so-called "free energy landscape" is amongst the most fundamental…
Enzymes are nano-scale machines that have evolved to drive chemical reactions out of equilibrium in the right place at the right time. Given the complexity and specificity of enzymatic function, bottom-up design of enzymes presents a…
Machine learning is rapidly accelerating materials and chemical discovery, but most current models target energies, forces, or selected molecular properties rather than the underlying many-body electronic structure. Learning…
Effective interactions can be obtained from a renormalization group analysis in two complementary ways. One can either explicitly integrate out higher energy modes or impose given conditions at low energies for a cut-off theory. While the…
In this paper, we consider a heterogeneous 5G cellular architecture that separates the outdoor and indoor scenarios and in particular study the trade-off between the spectrum efficiency (SE), energy efficiency (EE), economy efficiency…
With increased global warming, there has been a significant emphasis to replace fossil fuel-dependent energy sources with clean, renewable sources. These new-age energy systems are becoming more complex with an increasing proportion of…
Hyperuniform continuous random fields suppress large-scale fluctuations while preserving rich local disorder, making them highly attractive for next-generation photonic, thermal and mechanical materials. However, traditional reconstruction…
Ultrafast diffraction imaging is a powerful tool to retrieve the geometric structure of gas-phase molecules with combined picometre spatial and attosecond temporal resolution. However, structural retrieval becomes progressively difficult…
In this paper, the operation of totally asymmetric simple exclusion process with one or two shortcuts under open boundary conditions is discussed. Using both mathematical analysis and numerical simulations, we have found that, according to…
The coherent interaction between free electrons and optical fields can produce free-electron compression and push the temporal resolution of ultrafast electron microscopy to the attosecond regime. However, a large electron-light interaction…
Modern scientific simulations generate massive volumes of data, creating significant challenges for I/O and storage systems. Error-bounded lossy compression (EBLC) offers a solution by reducing data set sizes while preserving data quality…
In situ electron microscopy is a key tool for understanding the mechanisms driving novel phenomena in 2D structures. Unfortunately, due to various practical challenges, technologically relevant 2D heterostructures prove challenging to…
We present a message passing approach to Expected Free Energy (EFE) minimization on factor graphs, based on the theory introduced in arXiv:2504.14898. By reformulating EFE minimization as Variational Free Energy minimization with epistemic…
Bilayer graphene with an interlayer potential difference has an energy gap and, when the potential difference varies spatially, topologically protected one-dimensional states localized along the difference's zero-lines. When disorder is…