相关论文: The multiconfigurational ground state of a diradic…
Studying the excited states of doublets is challenging for their typically multiconfigurational character. We employ light-scanning-tunneling microscopy (light-STM) to investigate photon-induced currents on a single open-shell PTCDA anion…
Phenalenyl is a radical nanographene with triangular shape that hosts an unpaired electron with spin S = 1/2. The open-shell nature of phenalenyl is expected to be retained in covalently bonded networks. Here, we study a first step in that…
Scanning tunneling spectroscopy measures how a single electron with definite energy propagates between a sample surface and the tip of a scanning tunneling microscope. In the simplest description, the differential conductance measured is…
We find that spin-polarized ground states emerge in nanofacets which are self-organized on SiC (0001) surfaces. Our large-scale density-functional calculations reveal that the nanofacet formed by bunching of single bilayer steps generates…
Phenalenyl (C$_{13}$H$_9$) is an open-shell spin-$1/2$ nanographene. Using scanning tunneling microscopy (STM) inelastic electron tunneling spectroscopy (IETS), covalently-bonded phenalenyl dimers have been shown to feature conductance…
In the first part, expressions are given for the {\it sign} of the topological angle that is acquired upon making a loop around a degeneracy ("conical intersection") point of two molecular energy surfaces. The expressions involve the…
We study the ground state (GS) many-body quantum entanglement of two different transverse field models on a quasi-2D square lattice relevant to a Hydrogen-bonded crystal, i.e, squaric acid. We measure the genuine multipartite…
We introduce a variational state for one-dimensional two-orbital Hubbard models that intuitively explains the recent computational discovery of pairing in these systems when hole doped. Our Ansatz is an optimized linear superposition of…
We employ state-of-the-art quantum chemistry methods to study the structure-to-property relationship in polyanilines (PANIs) of different lengths and oxidation states. Specifically, we focus on leucoemeraldine, emeraldine, and…
We present a consistent analysis of linear spectroscopy for arrays of nearest neighbor dipole-coupled two-level molecules that reveals distinct signatures of weak and strong coupling regimes separated for infinite size arrays by a quantum…
We do parametric calculations to elucidate multi-terminal electron transport properties through a molecular system where a single phenalenyl molecule is attached to semi-infinite one-dimensional metallic leads. A formalism based on the…
We show that a singlet of many multi-level quantum systems arises naturally as the ground state of a physically-motivated Hamiltonian. The Hamiltonian simply exchanges the states of nearest-neighbours in some network of qudits (d-level…
Fusion of three benzene rings in a triangular fashion gives rise to the smallest open-shell graphene fragment, the phenalenyl radical, whose ${\pi}$-extension leads to an entire family of non-Kekul\'e triangular nanographenes with high-spin…
We study the core hole-electron correlation in coherently coupled molecules by energy dispersive near edge X-ray absorption fine-structure spectroscopy. In a transient phase, which exists during the transition between two bulk arrangements,…
We have performed high-resolution two-photon dark-state spectroscopy of an ultracold gas of Rb molecules in the triplet ground state at a magnetic field of about 1000 G. The vibrational ladder as well as the hyperfine and low-lying…
We employ the closed-shell perturbed relativistic coupled-cluster (RCC) theory developed by us earlier [Phys. Rev. A {\bf 77}, 062516 (2008)] to evaluate the ground state static electric dipole polarizabilities (\alpha s) of several atomic…
We study a two-dimensional cylindrically-symmetric electron droplet separated from a surrounding electron ring by a tunable barrier using the exact diagonalization method. The magnetic field is assumed strong so that the electrons become…
Optical control and read-out of the ground state spin structure has been demonstrated for defect states in crystalline semiconductors, including the diamond NV- center, and these are promising systems for quantum technologies. Molecular…
Inspired by the method that can deterministically generated the massive entanglement through phase transitions, we study the ground state properties of a spin-1 condensate mixture, under the premise that the heteronuclear spin-exchange…
Quantum entanglement permeates the complex ground states of correlated electron materials defying single-particle descriptions. Coupled magnetic atoms have potential as model systems for entanglement in condensed matter giving the…