arXiv subjects

Hisao Nakamura

Publications and source records attributed to Hisao Nakamura.

3 recordsLinked to original sources

arXiv2026

Correction scheme for molecular total energies from quantum phase estimation under limited qubit resources

We propose a practical method for accurately evaluating molecular total energies using a hybrid approach that integrates fault-tolerant quantum computers with classical computing. Our scheme consists of two complementary components: quantum dominant orbital selection (QDOS) and subspace dynamical correlation (SDC). QDOS extracts only the essential active orbitals from the complete active space (CAS) configuration interaction (CI) state on a quantum computer, yielding a compact active space suitable for classical CASCI calculations. SDC then evaluates dynamical-correlation corrections for the CASCI energy using this compact state, which remains tractable on classical machines. To demonstrate that the CAS energy obtained on a quantum computer can be post-corrected by SDC, we examine two frameworks: multireference perturbation theory and tailored coupled-cluster theory. Our scheme enables effective treatment of relatively large molecular systems by combining limited quantum and classical resources.

quant-ph↗

arXiv2021

Probing embedded topological modes in bulk-like GeTe-Sb$_2$Te$_3$ heterostructures

The interface between topological and normal insulators hosts metallic states that appear due to the change in band topology. While these topological states at a surface, i.e., a topological insulator-air/vacuum interface, have been studied intensely, topological states at a solid-solid interface have been less explored. Here we combine experiment and theory to study such \textit{embedded} topological states (ETSs) in heterostructures of GeTe (normal insulator) and Sb$_2$Te$_3$ (topological insulator). We analyse their dependence on the interface and their confinement characteristics. To characterise the heterostructures, we evaluate the GeTe-Sb$_2$Te$_3$ band offset using X-ray photoemission spectroscopy, and chart the elemental composition using atom probe tomography. We then use first-principles to independently calculate the band offset and also parametrise the band structure within a four-band continuum model. Our analysis reveals, strikingly, that under realistic conditions, the interfacial topological modes are delocalised over many lattice spacings. Interestingly, the first-principles calculations indicate that the ETSs are relatively robust to disorder and this may have practical ramifications. Our study provides insights into how to manipulate topological modes in heterostructures and also provides a basis for recent experimental findings [Nguyen \textit{et al.}, Sci. Rep. \textbf{6}, 27716 (2016)] where ETSs were seen to couple over large distances.

cond-mat.mes-hall↗

arXiv2016

Site selection in single-molecule junction for highly reproducible molecular electronics

Adsorption sites of molecules critically determine the electric/photonic properties and its stability of heterogeneous molecule-metal interfaces. Then, selectivity of adsorption site is essential for development of the fields including organic electronics, catalysis, and biology. However, due to current technical limitations, site-selectivity remains a major challenge because of difficulty in precise selection of meaningful one among the sites. Here, we report the single site-selection at a single-molecule junction by performing newly developed hybrid technique: simultaneous characterization of surface enhanced Raman scattering (SERS) and current-voltage (I-V) measurements. The I-V response of 1,4-benzenedithiol junctions, reveals the existence of three meta-stable states arising from different adsorption sites. Notably, correlated SERS measurements show selectivity towards one of the adsorption sites, bridge sites. This site-selectivity represents an essential step towards the reliable integration of individual molecules on metallic surfaces. Furthermore, the hybrid spectro-electric technique reveals the dependence of the SERS intensity on the strength of the molecule-metal interaction, showing the interdependence between the optical and electronic properties in single-molecule junctions.

cond-mat.mtrl-sci↗