Fragment molecular orbital-based variational quantum eigensolver for quantum chemistry in the age of quantum computing.

Quantum computers offer significant potential for complex system analysis, yet their application in large systems is hindered by limitations such as qubit availability and quantum hardware noise. While the variational quantum eigensolver (VQE) was proposed to address these issues, its scalability remains limited. Many efforts, including new ansätze and Hamiltonian modifications, have been made to overcome these challenges. In this work, we introduced the novel Fragment Molecular Orbital/Variational Quantum Eigensolver (FMO/VQE) algorithm. This method combines the fragment molecular orbital (FMO) approach with VQE and efficiently utilizes qubits for quantum chemistry simulations. Employing the UCCSD ansatz, the FMO/VQE achieved an absolute error of just 0.053 mHa with 8 qubits in a [Formula: see text] system using the STO-3G basis set, and an error of 1.376 mHa with 16 qubits in a [Formula: see text] system with the 6-31G basis set. These results indicated a significant advancement in scalability over conventional VQE, maintaining accuracy with fewer qubits. Therefore, our FMO/VQE method exemplifies how integrating fragment-based quantum chemistry with quantum algorithms can enhance scalability, facilitating more complex molecular simulations and aligning with quantum computing advancements.

Quantum computational study of chloride attack on chloromethane for chemical accuracy and quantum noise effects with UCCSD and k-UpCCGSD ansatzes.

Quantum computing is expected to play an important role in solving the problem of huge computational costs in various applications by utilizing the collective properties of quantum states, including superposition, interference, and entanglement, to perform computations. Quantum mechanical (QM) methods are candidates for various applications and can provide accurate absolute energy calculations in structure-based methods. QM methods are powerful tools for describing reaction pathways and their potential energy surfaces (PES). In this study, we applied quantum computing to describe the PES of the bimolecular nucleophilic substitution (SN2) reaction between chloromethane and chloride ions. We performed noiseless and noise simulations using quantum algorithms and compared the accuracy and noise effects of the ansatzes. In noiseless simulations, the results from UCCSD and k-UpCCGSD are similar to those of full configurational interaction (FCI) with the same active space, which indicates that quantum algorithms can describe the PES of the SN2 reaction. In noise simulations, UCCSD is more susceptible to quantum noise than k-UpCCGSD. Therefore, k-UpCCGSD can serve as an alternative to UCCSD to reduce quantum noisy effects in the noisy intermediate-scale quantum era, and k-UpCCGSD is sufficient to describe the PES of the SN2 reaction in this work. The results showed the applicability of quantum computing to the SN2 reaction pathway and provided valuable information for structure-based molecular simulations with quantum computing.

Recent Progress in 1D Contacts for 2D-Material-Based Devices.

Recent studies have intensively examined 2D materials (2DMs) as promising materials for use in future quantum devices due to their atomic thinness. However, a major limitation occurs when 2DMs are in contact with metals: a van der Waals (vdW) gap is generated at the 2DM-metal interfaces, which induces metal-induced gap states that are responsible for an uncontrollable Schottky barrier (SB), Fermi-level pinning (FLP), and high contact resistance (RC ), thereby substantially lowering the electronic mobility of 2DM-based devices. Here, vdW-gap-free 1D edge contact is reviewed for use in 2D devices with substantially suppressed carrier scattering of 2DMs with hexagonal boron nitride (hBN) encapsulation. The 1D contact further enables uniform carrier transport across multilayered 2DM channels, high-density transistor integration independent of scaling, and the fabrication of double-gate transistors suitable for demonstrating unique quantum phenomena of 2DMs. The existing 1D contact methods are reviewed first. As a promising technology toward the large-scale production of 2D devices, seamless lateral contacts are reviewed in detail. The electronic, optoelectronic, and quantum devices developed via 1D contacts are subsequently discussed. Finally, the challenges regarding the reliability of 1D contacts are addressed, followed by an outlook of 1D contact methods.

Fabrication of extreme ultraviolet lithography pellicle with nanometer-thick graphite film by sublimation of camphor supporting layer.

An extreme ultraviolet (EUV) pellicle consists of freestanding thin films on a frame; these films are tens of nanometers in thickness and can include Si, SiNX, or graphite. Nanometer-thick graphite films (NGFs), synthesized via chemical vapor deposition on a metal catalyst, are used as a pellicle material. The most common method to transfer NGFs onto a substrate or a frame is to use polymethyl methacrylate (PMMA) as a supporting layer. However, this PMMA-mediated technique involves several disadvantages in term of manufacturing NGF EUV pellicles. When removing the PMMA using acetone or O2plasma, defects or deflections can occur in the NGFs. Furthermore, PMMA residues are generally present on large-area NGFs. In this study, a transfer method using camphor instead of PMMA as the supporting layer was developed to overcome these problems. After the camphor/NGF was formed on the frame, camphor was removed via sublimation in an atmosphere of ethanol vapor. This study investigated the deposition and sublimation of camphor, and confirmed that no residue was present and no deflection or defects were observed in the NGFs. Thus, a large-area NGF pellicle was successfully fabricated using the camphor transfer process.