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Here we present an approximate analytical theory for the relationship between a protein structure's contact matrix and the shape of its energy spectrum in amino acid sequence space. We demonstrate a dependence of the number of sequences of…
We propose a new procedure to guide training of a data-driven shape generative model using a structure-aware loss function. Complex 3D shapes often can be summarized using a coarsely defined structure which is consistent and robust across…
This research work introduces the DFT through FP-LAPW+lo technique in WIEN2k software to obtain information about structural, thermoelectric, and optoelectronic characteristics of CaZnC and CaZnSi materials. The structural optimization was…
New Nd-Fe-B crystal structures can be formed via the elemental substitution of LATX host structures, including lanthanides LA, transition metals T, and light elements X as B, C, N, and O. The 5967 samples of ternary LATX materials that are…
Fullerene like cages and naonotubes of carbon and other inorganic materials are currently under intense study due to their possible technological applications. First principle simulations of these materials are computationally challenging…
Using classical density functional theory, we study the behavior of dimers, i.e. hard rods of length $L=2$, on a two-dimensional cubic lattice. For deriving a free energy functional, we employ Levy's prescription which is based on the…
Metal-organic frameworks (MOFs) are highly promising for carbon capture, yet navigating their vast design space remains challenging. Recent deep generative models enable de novo MOF design but primarily act as feed-forward structure…
In this study, fluid flow and concentration distribution inside a 3D T-shaped micromixer with various fin shapes and configurations are investigated using a Flexible Physics-Informed Neural Network (FlexPINN), which includes modifications…
A double shear theory is introduced that predicts the commonly observed {5 5 7} habit planes in low-carbon steels. The novelty of this theory is that no parameter fitting is necessary. Instead, the shearing systems are chosen in analogy to…
Structure factors obtained from diffraction experiments are one of the most important quantities for characterizing the electronic and structural properties of materials. Methods for calculating this quantity from plane-wave density…
Computer simulations serve as powerful tools for scientists and engineers to gain insights into complex systems. Less costly than physical experiments, computer experiments sometimes involve large number of trials. Conventional design…
Urban Building Energy Modeling (UBEM) is an emerging method to investigate urban design and energy systems against the increasing energy demand at urban and neighborhood levels. However, current UBEM methods are mostly physic-based and…
The Hubbard model provides a test bed to investigate the complex behaviour arising from electron-electron interaction in strongly-correlated systems and naturally emerges as the foundation model for lattice density functional theory (DFT).…
Two-dimensional (2D) materials have wide applications in superconductors, quantum, and topological materials. However, their rational design is not well established, and currently less than 6,000 experimentally synthesized 2D materials have…
Large language models (LLMs) require substantial computational resources, leading to significant carbon emissions and operational costs. Although training is energy-intensive, the long-term environmental burden arises from inference,…
Accurate prediction of the electronic and hydrogen storage properties of linear carbon chains (Cn) and Li-terminated linear carbon chains (Li2Cn), with n carbon atoms (n = 5 - 10), has been very challenging for traditional electronic…
Scan-based Design-for-Testability (DFT) measures are prevalent in modern digital integrated circuits to achieve high test quality at low hardware cost. With the advent of 3D heterogeneous integration and chiplet-based systems, the role of…
Density functional theory (DFT) is an essential building block for modern theoretical physics, chemistry, and engineering, especially those concerning electronic properties. Through decades of development, various program packages for…
This paper proposes a robust lattice-based motion-planning algorithm for nonlinear systems affected by a bounded disturbance. The proposed motion planner utilizes the nominal disturbance-free system model to generate motion primitives,…
Green technologies rely on green solvents and fluids. Among them, supercritical CO2 already finds many important applications. The molecular level understanding of the dynamics and structure of this supercritical fluid is a prerequisite to…