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1. Open quantum system violates generalized Pauli constraints on quantum device

   https://doi.org/10.1038/s42005-023-01295-w  

   Avdic, Irma ; Sager-Smith, LeeAnn M. ; Mazziotti, David A. ( July 2023 , Communications Physics)

   The Pauli exclusion principle governs the fundamental structure and function of fermionic systems from molecules to materials. Nonetheless, when such a fermionic system is in a pure state, it is subject to additional restrictions known as the generalized Pauli constraints (GPCs). Here we verify experimentally the violation of the GPCs for an open quantum system using data from a superconducting-qubit quantum computer. We prepare states of systems with three-to-seven qubits directly on the quantum device and measure the one-fermion reduced density matrix (1-RDM) from which we can test the GPCs. We find that the GPCs of the 1-RDM are sufficiently sensitive to detect the openness of the 3-to-7 qubit systems in the presence of a single-qubit environment. Results confirm experimentally that the openness of a many-fermion quantum system can be decoded from only a knowledge of the 1-RDM with potential applications from quantum computing and sensing to noise-assisted energy transfer.

    

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2. Quantification of electron correlation for approximate quantum calculations

   https://doi.org/10.1063/5.0119260  

   Yuan, Shunyue ; Chang, Yueqing ; Wagner, Lucas K. ( November 2022 , The Journal of Chemical Physics)

   State-of-the-art many-body wave function techniques rely on heuristics to achieve high accuracy at an attainable computational cost to solve the many-body Schrödinger equation. By far, the most common property used to assess accuracy has been the total energy; however, total energies do not give a complete picture of electron correlation. In this work, we assess the von Neumann entropy of the one-particle reduced density matrix (1-RDM) to compare selected configuration interaction (CI), coupled cluster, variational Monte Carlo, and fixed-node diffusion Monte Carlo for benchmark hydrogen chains. A new algorithm, the circle reject method, is presented, which improves the efficiency of evaluating the von Neumann entropy using quantum Monte Carlo by several orders of magnitude. The von Neumann entropy of the 1-RDM and the eigenvalues of the 1-RDM are shown to distinguish between the dynamic correlation introduced by the Jastrow and the static correlation introduced by determinants with large weights, confirming some of the lore in the field concerning the difference between the selected CI and Slater–Jastrow wave functions.

    

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3. A model of d -wave superconductivity, antiferromagnetism, and charge order on the square lattice

   https://doi.org/10.1073/pnas.2302701120  

   Christos, Maine ; Luo, Zhu-Xi ; Shackleton, Henry ; Zhang, Ya-Hui ; Scheurer, Mathias S. ; Sachdev, Subir ( May 2023 , Proceedings of the National Academy of Sciences)

   We describe the confining instabilities of a proposed quantum spin liquid underlying the pseudogap metal state of the hole-doped cuprates. The spin liquid can be described by a SU(2) gauge theory ofN_f= 2 massless Dirac fermions carrying fundamental gauge charges—this is the low-energy theory of a mean-field state of fermionic spinons moving on the square lattice withπ-flux per plaquette in the ℤ₂center of SU(2). This theory has an emergent SO(5)_fglobal symmetry and is presumed to confine at low energies to the Néel state. At nonzero doping (or smaller Hubbard repulsionUat half-filling), we argue that confinement occurs via the Higgs condensation of bosonic chargons carrying fundamental SU(2) gauge charges also moving inπℤ₂-flux. At half-filling, the low-energy theory of the Higgs sector hasN_b= 2 relativistic bosons with a possible emergent SO(5)_bglobal symmetry describing rotations between ad-wave superconductor, period-2 charge stripes, and the time-reversal breaking “d-density wave” state. We propose a conformal SU(2) gauge theory withN_f= 2 fundamental fermions,N_b= 2 fundamental bosons, and a SO(5)_f×SO(5)_bglobal symmetry, which describes a deconfined quantum critical point between a confining state which breaks SO(5)_fand a confining state which breaks SO(5)_b. The pattern of symmetry breaking within both SO(5)s is determined by terms likely irrelevant at the critical point, which can be chosen to obtain a transition between Néel order andd-wave superconductivity. A similar theory applies at nonzero doping and largeU, with longer-range couplings of the chargons leading to charge order with longer periods.

    

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4. Connexin 46 and connexin 50 gap junction channel properties are shaped by structural and dynamic features of their N‐terminal domains

   https://doi.org/10.1113/JP281339  

   Yue, Benny ; Haddad, Bassam G. ; Khan, Umair ; Chen, Honghong ; Atalla, Mena ; Zhang, Ze ; Zuckerman, Daniel M. ; Reichow, Steve L. ; Bai, Donglin ( May 2021 , The Journal of Physiology)

   Gap junctions formed by different connexins are expressed throughout the body and harbour unique channel properties that have not been fully defined mechanistically.

   Recent structural studies by cryo‐electron microscopy have produced high‐resolution models of the related but functionally distinct lens connexins (Cx50 and Cx46) captured in a stable open state, opening the door for structure–function comparison.

   Here, we conducted comparative molecular dynamics simulation and electrophysiology studies to dissect the isoform‐specific differences in Cx46 and Cx50 intercellular channel function.

   We show that key determinants Cx46 and Cx50 gap junction channel open stability and unitary conductance are shaped by structural and dynamic features of their N‐terminal domains, in particular the residue at the 9th position and differences in hydrophobic anchoring sites.

   The results of this study establish the open state Cx46/50 structural models as archetypes for structure–function studies targeted at elucidating the mechanism of gap junction channels and the molecular basis of disease‐causing variants.

   Connexins form intercellular communication channels, known as gap junctions (GJs), that facilitate diverse physiological roles, from long‐range electrical and chemical coupling to coordinating development and nutrient exchange. GJs formed by different connexin isoforms harbour unique channel properties that have not been fully defined mechanistically. Recent structural studies on Cx46 and Cx50 defined a novel and stable open state and implicated the amino‐terminal (NT) domain as a major contributor for isoform‐specific functional differences between these closely related lens connexins. To better understand these differences, we constructed models corresponding to wildtype Cx50 and Cx46 GJs, NT domain swapped chimeras, and point variants at the 9th residue for comparative molecular dynamics (MD) simulation and electrophysiology studies. All constructs formed functional GJ channels, except the chimeric Cx46‐50NT variant, which correlated with an introduced steric clash and increased dynamical behaviour (instability) of the NT domain observed by MD simulation. Single channel conductance correlated well with free‐energy landscapes predicted by MD, but resulted in a surprisingly greater degree of effect. Additionally, we observed significant effects on transjunctional voltage‐dependent gating (V_jgating) and/or open state dwell times induced by the designed NT domain variants. Together, these studies indicate intra‐ and inter‐subunit interactions involving both hydrophobic and charged residues within the NT domains of Cx46 and Cx50 play important roles in defining GJ open state stability and single channel conductance, and establish the open state Cx46/50 structural models as archetypes for structure–function studies targeted at elucidating GJ channel mechanisms and the molecular basis of cataract‐linked connexin variants.

    

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5. Weyl Fermions and broken symmetry phases of laterally confined 3 He films

   https://doi.org/10.1088/1361-648X/acf42b  

   Wu, Hao ; Sauls, J. A. ( September 2023 , Journal of Physics: Condensed Matter)

   Broken symmetries in topological condensed matter systems have implications for the spectrum of Fermionic excitations confined on surfaces or topological defects. The Fermionic spectrum of confined (quasi-2D)³He-A consists of branches of chiral edge states. The negative energy states are related to the ground-state angular momentum,$L_z=(N/2)\hslash$, for$N/2$Cooper pairs. The power law suppression of the angular momentum,$L_z(T)\simeq (N/2)\hslash [1-\frac{2}{3}(\pi T/\mathrm{\Delta }{)}^2]$for$0⩽T\ll T_c$, in the fully gapped 2D chiral A-phase reflects the thermal excitation of the chiral edge Fermions. We discuss the effects of wave function overlap, and hybridization between edge states confined near opposing edge boundaries on the edge currents, ground-state angular momentum and ground-state order parameter of superfluid³He thin films. Under strong lateral confinement, the chiral A phase undergoes a sequence of phase transitions, first to a pair density wave (PDW) phase with broken translational symmetry at$D_{c2}\sim 16{\xi }_0$. The PDW phase is described by a periodic array of chiral domains with alternating chirality, separated by domain walls. The period of PDW phase diverges as the confinement length$D\to D_{c_2}$. The PDW phase breaks time-reversal symmetry, translation invariance, but is invariant under the combination of time-reversal and translation by a one-half period of the PDW. The mass current distribution of the PDW phase reflects this combined symmetry, and originates from the spectra of edge Fermions and the chiral branches bound to the domain walls. Under sufficiently strong confinement a second-order transition occurs to the non-chiral ‘polar phase’ at$D_{c1}\sim 9{\xi }_0$, in which a single p-wave orbital state of Cooper pairs is aligned along the channel.

    

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