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Abstract A typical task for classical and quantum computing in chemistry is finding a potential energy surface (PES) along a reaction coordinate, which involves solving the quantum chemistry problem for many points along the reaction path. Developing algorithms to accomplish this task on quantum computers has been an active area of development, yet finding all the relevant eigenstates along the reaction coordinate remains a difficult problem, and determining PESs is thus a costly proposal. In this paper, we demonstrate the use of a eigenvector continuation—a subspace expansion that uses a few eigenstates as a basis—as a tool for rapidly exploring PESs. We apply this to determining the binding PES or torsion PES for several molecules of varying complexity. In all cases, we show that the PES can be captured using relatively few basis states; suggesting that a significant amount of (quantum) computational effort can be saved by making use of already calculated ground states in this manner. 

Abstract Nonequilibrium phase transitions play a pivotal role in broad physical contexts, from condensed matter to cosmology. Tracking the formation of nonequilibrium phases in condensed matter requires a resolution of the long-range cooperativity on ultra-short timescales. Here, we study the spontaneous transformation of a charge-density wave in CeTe₃from a stripe order into a bi-directional state inaccessible thermodynamically but is induced by intense laser pulses. With ≈100 fs resolution coherent electron diffraction, we capture the entire course of this transformation and show self-organization that defines a nonthermal critical point, unveiling the nonequilibrium energy landscape. We discuss the generation of instabilities by a swift interaction quench that changes the system symmetry preference, and the phase ordering dynamics orchestrated over a nonadiabatic timescale to allow new order parameter fluctuations to gain long-range correlations. Remarkably, the subsequent thermalization locks the remnants of the transient order into longer-lived topological defects for more than 2 ns. 

Abstract The mitotic spindle is a microtubule‐based machine that pulls the two identical sets of chromosomes to opposite ends of the cell during cell division. The fission yeastSchizosaccharomyces pombeis an important model organism for studying mitosis due to its simple, stereotyped spindle structure and well‐established genetic toolset.S. pombespindle length is a useful metric for mitotic progression, but manually tracking spindle ends in each frame to measure spindle length over time is laborious and can limit experimental throughput. We have developed an ImageJ plugin that can automatically trackS. pombespindle length over time and replace manual or semi‐automated tracking of spindle elongation dynamics. Using an algorithm that detects the principal axis of the spindle and then finds its ends, we reliably track the length of the spindle as the cell divides. The plugin integrates with existing ImageJ features, exports its data for further analysis outside of ImageJ and does not require any programming by the user. Thus, the plugin provides an accessible tool for quantification ofS. pombespindle length that will allow automatic analysis of large microscopy data sets and facilitate screening for effects of cell biological perturbations on mitotic progression. 

Most resonant inelastic x-ray scattering (RIXS) studies of dynamic charge order correlations in the cuprates have focused on the high-symmetry directions of the copper oxide plane. However, scattering along other in-plane directions should not be ignored as it may help understand, for example, the origin of charge order correlations or the isotropic scattering resulting in strange metal behavior. Our RIXS experiments reveal dynamic charge correlations over theq_x-q_yscattering plane in underdoped Bi₂Sr₂CaCu₂O_8+δ. Tracking the softening of the RIXS-measured bond-stretching phonon, we show that these dynamic correlations exist at energies below approximately 70 meV and are centered around a quasi-circular manifold in theq_x-q_yscattering plane with radius equal to the magnitude of the charge order wave vector,q_CO. This phonon-tracking procedure also allows us to rule out fluctuations of short-range directional charge order (i.e., centered around [q_x= ±q_CO,q_y= 0] and [q_x= 0,q_y= ±q_CO]) as the origin of the observed correlations. 

Cuprates are promising candidates for study in developing highertemperature superconductors. A thorough understanding of a material’sphonon modes enables further investigation of its emergent properties,however, no complete reference of the phonon modes exists. Here, usingdensity functional theory, we evaluate the phonon frequencies and atomicdisplacements for La2CuO4,Bi2Sr2CuO6,and Bi2Sr2CaCu2O8,in their tetragonal structures. The phonon modes for all materials agreewith those expected from space group symmetry and display instabilitiescorresponding to known low-temperature structural phase transitions. 

Ultrafast resonant soft x-ray scattering is used to monitor the dynamics of the charge density wave order in YBa 2 Cu 3 O 6+x . 

Quantum phase transitions materialize as level crossings in the ground-state energy when the parameters of the Hamiltonian are varied. The resulting ground-state phase diagrams are straightforward to determine by exact diagonalization on classical computers, but are challenging on quantum computers because of the accuracy needed and the near degeneracy of the competing states close to the level crossings. On the other hand, classical computers are limited to small system sizes, which quantum computers may help overcome. In this work, we use a local adiabatic ramp for state preparation to allow us to directly compute ground-state phase diagrams on a quantum computer via time evolution. This methodology is illustrated by examining the ground states of the XY model with a magnetic field in the z-direction in one dimension. We are able to calculate an accurate phase diagram on both two- and three-site systems using IBM quantum machines. 

Abstract Investigations of magnetically ordered phases on the femtosecond timescale have provided significant insights into the influence of charge and lattice degrees of freedom on the magnetic sub-system. However, short-range magnetic correlations occurring in the absence of long-range order, for example in spin-frustrated systems, are inaccessible to many ultrafast techniques. Here, we show how time-resolved resonant inelastic X-ray scattering (trRIXS) is capable of probing such short-ranged magnetic dynamics in a charge-transfer insulator through the detection of a Zhang–Rice singlet exciton. Utilizing trRIXS measurements at the O K -edge, and in combination with model calculations, we probe the short-range spin correlations in the frustrated spin chain material CuGeO 3 following photo-excitation, revealing a strong coupling between the local lattice and spin sub-systems.