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The fundamental ideas for a non-local density functional theory -- capable of reliably capturing van der Waals interaction -- were already conceived in the 1990's. In 2004, a seminal paper introduced the first practical non-local…
Embedded density functional theory (e-DFT) is used to describe the electronic structure of strongly interacting molecular subsystems. We present a general implementation of the Exact Embedding (EE) method [J. Chem. Phys. 133, 084103 (2010)]…
Theoretical studies of photochemical processes require a description of the energy surfaces of excited electronic states, especially near degeneracies, where transitions between states are most likely. Systems relevant to photochemical…
In the pursuit of deeper immersion in human-machine interaction, achieving higher-dimensional tactile input and output on a single interface has become a key research focus. This study introduces the Visual-Electronic Tactile (VET) System,…
This work presents an alternative, general, and in-principle exact extension of electronic Kohn-Sham density functional theory (KS-DFT) to the fully quantum-mechanical molecular problem. Unlike in existing multi-component or…
Active soft bodies can affect their shape through an internal actuation mechanism that induces a deformation. Similar to recent work, this paper utilizes a differentiable, quasi-static, and physics-based simulation layer to optimize for…
The past few years has brought renewed focus on the physics behind the class of materials characterized by long-range interactions and wide regions of low electron density, sparse matter. There is now much work on developing the appropriate…
Cell-based biosensors constitute a fundamental tool in biotechnology, and their relevance has greatly increased in recent years as a result of a surging demand for reduced animal testing and for high-throughput and cost-effective in vitro…
In optoelectronics, achieving electrical reconfigurability is crucial as it enables the encoding, decoding, manipulating, and processing of information carried by light. In recent years, two-dimensional van der Waals (2-D vdW) materials…
Intraoperative observation of tissue internal structure is often difficult. Hence, real-time soft tissue deformation is essential for the localization of tumor and other internal structures. We propose a method to simulate the internal…
Fiber-based endoscopes utilizing multi-core fiber (MCF) bundles offer the capability to image deep within the human body, making them well-suited for imaging applications in minimally invasive surgery or diagnosis. However, the optical…
Two-dimensional van der Waals (vdW) ferromagnets drive the advancement in spintronic applications and enable the exploration of exotic magnetism in low-dimensional systems. The entanglement of dual $-$ localized and itinerant $-$ nature of…
Multilayer van der Waals (vdW) heterostructures have become an important platform in which to study novel fundamental effects emerging at the nanoscale. Standard nanopatterning techniques relying on electron-beam lithography and reactive…
Miniaturized spectrometers are of immense interest for various on-chip and implantable photonic and optoelectronic applications. State-of-the-art conventional spectrometer designs rely heavily on bulky dispersive components (such as…
Camera-based physiological measurement is a growing field with neural models providing state-the-art-performance. Prior research have explored various "end-to-end" models; however these methods still require several preprocessing steps.…
The recent discovery of two-dimensional (2D) van der Waals (vdW) magnetic materials has provided new, unprecedented opportunities for both fundamental science and technological applications. Unlike three-dimensional (3D) magnetic systems,…
Classical Density Functional Theory (DFT) is a statistical-mechanical framework to analyze fluids, which accounts for nanoscale fluid inhomogeneities and non-local intermolecular interactions. DFT can be applied to a wide range of…
Active (self-propelling) particles have emerged as innovative microscale tools in the field of single cell analysis with the advantages of being untethered, remotely controlled, hybrid powered, with sub-cellular precision. This study…
We present an approach for computing long-range van der Waals (vdW) interactions between complex molecular systems and arbitrarily shaped macroscopic bodies, melding atomistic treatments of electronic fluctuations based on density…
A van der Waals (vdW) density functional was implemented in the mixed basis approach previously developed for studying two dimensional systems, in which the vdW interaction plays an important role. The basis functions here are taken to be…