Santiago Solares | Searcharxiv

arXiv2026

Radical-Fragment Many-Body Expansion for Linear Alkane Quantum Chemistry

We introduce a radical-fragment many-body expansion at the two-body level (MBE2) for quantum chemistry of linear alkanes. Instead of heterolytic bond cleavage with hydrogen capping atoms and electrostatic embedding like in Fragment Molecular Orbital (FMO), we perform homolytic C-C bond cleavage to produce open-shell radical fragments (CH3, CH2) treated with restricted open-shell Hartree-Fock (ROHF) in isolation. The two-body MBE2 assembly formula reconstructs total alkane energies from only four unique fragment calculations regardless of chain length, reducing the maximum qubit requirement. We benchmark this framework against five energy solvers (RHF, CCSD, VQE, ADAPT-VQE, and SQD) across 11 linear alkanes from butane (C4H10) to hexacosane (C26H54). The MBE2 decomposition achieves a 12.3x qubit reduction for C26H54 (from 368 to 30 qubits) and a 12.8x reduction in unique calculations via symmetry exploitation. MBE2-VQE and MBE2-SQD (executed on IBM quantum hardware) closely track their respective classical MBE2 references, demonstrating that fragmentation-based quantum chemistry is viable for scaling quantum solvers to large molecular systems.

physics.chem-ph↗

arXiv2020

Strain Induced Modulation of Local Transport of 2D Materials at the Nanoscale

Strain engineering offers unique control to manipulate the electronic band structure of two-dimensional materials (2DMs) resulting in an effective and continuous tuning of the physical properties. Ad-hoc straining 2D materials has demonstrated novel devices including efficient photodetectors at telecommunication frequencies, enhanced-mobility transistors, and on-chip single photon source, for example. However, in order to gain insights into the underlying mechanism required to enhance the performance of the next-generation devices with strain(op)tronics, it is imperative to understand the nano- and microscopic properties as a function of a strong non-homogeneous strain. Here, we study the strain-induced variation of local conductivity of a few-layer transition-metal-dichalcogenide using a conductive atomic force microscopy. We report a novel strain characterization technique by capturing the electrical conductivity variations induced by local strain originating from surface topography at the nanoscale, which allows overcoming limitations of existing optical spectroscopy techniques. We show that the conductivity variations parallel the strain deviations across the geometry predicted by molecular dynamics simulation. These results substantiate a variation of the effective mass and surface charge density by .026 me/% and .03e/% of uniaxial strain, respectively. Furthermore, we show and quantify how a gradual reduction of the conduction band minima as a function of tensile strain explains the observed reduced effective Schottky barrier height. Such spatially-textured electronic behavior via surface topography induced strain variations in atomistic-layered materials at the nanoscale opens up new opportunities to control fundamental material properties and offers a myriad of design and functional device possibilities for electronics, nanophotonics, flextronics, or smart cloths.

cond-mat.mes-hall↗