Quantum Control of Atom-Ion Charge Exchange via Light-Induced Conical Intersections.

Conical intersections are crossing points or lines between two or more adiabatic electronic potential energy surfaces in the multidimensional coordinate space of colliding atoms and molecules. Conical intersections and corresponding nonadiabatic coupling can greatly affect molecular dynamics and chemical properties. In this paper, we predict significant or measurable nonadiabatic effects in an ultracold atom-ion charge-exchange reaction in the presence of laser-induced conical intersections (LICIs).

Single-photon absorption and emission from a natural photosynthetic complex.

Photosynthesis is generally assumed to be initiated by a single photon from the Sun, which, as a weak light source, delivers at most a few tens of photons per nanometre squared per second within a chlorophyll absorption band. Yet much experimental and theoretical work over the past 40 years has explored the events during photosynthesis subsequent to absorption of light from intense, ultrashort laser pulses. Here, we use single photons to excite under ambient conditions the light-harvesting 2 (LH2) complex of the purple bacterium Rhodobacter sphaeroides, comprising B800 and B850 rings that contain 9 and 18 bacteriochlorophyll molecules, respectively.

Experimental realization of neutron helical waves.

Methods of preparation and analysis of structured waves of light, electrons, and atoms have been advancing rapidly. Despite the proven power of neutrons for material characterization and studies of fundamental physics, neutron science has not been able to fully integrate these techniques because of small transverse coherence lengths, the relatively poor resolution of spatial detectors, and low fluence rates. Here, we demonstrate methods that are practical with the existing technologies and show the experimental achievement of neutron helical wavefronts that carry well-defined orbital angular momentum values.

Provably efficient machine learning for quantum many-body problems.

Classical machine learning (ML) provides a potentially powerful approach to solving challenging quantum many-body problems in physics and chemistry. However, the advantages of ML over traditional methods have not been firmly established. In this work, we prove that classical ML algorithms can efficiently predict ground-state properties of gapped Hamiltonians after learning from other Hamiltonians in the same quantum phase of matter.

Conformational Dynamics of the Hepatitis B Virus Pre-genomic RNA on Multiple Time Scales: Implications for Viral Replication.

Human hepatitis B virus (HBV) replication is initiated by the binding of the viral polymerase (P) to epsilon (ε), an ≈85-nucleotide (nt) cis-acting regulatory stem-loop RNA located at the 5'-end of the pre-genomic RNA (pgRNA). This interaction triggers P and pgRNA packaging and protein-primed reverse transcription and is therefore an attractive therapeutic target. Our recent nuclear magnetic resonance (NMR) structure of ε provides a useful starting point toward a detailed understanding of HBV replication, and hints at the functional importance of ε dynamics.

Chiral Central Charge from a Single Bulk Wave Function.

A (2+1)-dimensional gapped quantum many-body system can have a topologically protected energy current at its edge. The magnitude of this current is determined entirely by the temperature and the chiral central charge, a quantity associated with the effective field theory of the edge. We derive a formula for the chiral central charge that, akin to the topological entanglement entropy, is completely determined by the many-body ground state wave function in the bulk.

prepareforleap: An automated tool for fast PDB-to-parameter generation.

Setting up molecular dynamics simulations from experimentally determined structures is often complicated by a variety of factors, particularly the inclusion of carbohydrates, since these have several anomer types which can be linked in a variety of ways. Here we present a stand-alone tool implemented in the widely-used software CPPTRAJ that can be used to automate building structures and generating a "ready to run" parameter and coordinate file pair. This tool automatically identifies carbohydrate anomer type, configuration, linkage, and functional groups, and performs topology modifications (e.

Circular Dichroism Spectral Similarity Plots to Extend Validation and Correction to All Measured Wavelengths.

Interlaboratory comparisons of circular dichroism (CD) spectra are useful for developing confidence in the measurements associated with optically active molecules. These measurements also help define the higher-order (secondary and tertiary) structure of biopolymers. Unfortunately, the extent of the validity of these measurements has been unclear.

Low-noise photon counting above 100 million counts per second with a high-efficiency reach-through single-photon avalanche diode system.

We demonstrate a method that allows a high-efficiency single-photon-avalanche diode (SPAD) with a thick absorption region (> 10 μm) to count single photons at rates significantly higher than previously demonstrated. We apply large (> 30 V) AC bias gates to the SPAD at 1 GHz and detect minute avalanches with a discrimination threshold of 5(1) mV by means of radio-frequency (RF) interferometry. We measure a reduction by a factor of ≈ 500 in the average charge per avalanche when compared to operation in its traditional active-quenching module, and a relative increase of >19 % in detection efficiency at 850 nm.

Nature of the nonequilibrium phase transition in the non-Markovian driven Dicke model.

The Dicke model famously exhibits a phase transition to a superradiant phase with a macroscopic population of photons and is realized in multiple settings in open quantum systems. In this paper, we study a variant of the Dicke model where the cavity mode is lossy due to the coupling to a Markovian environment while the atomic mode is coupled to a colored bath. We analytically investigate this model by inspecting its low-frequency behavior via the Schwinger-Keldysh field theory and carefully examine the nature of the corresponding superradiant phase transition.

Using All-Atom Potentials to Refine RNA Structure Predictions of SARS-CoV-2 Stem Loops.

A considerable amount of rapid-paced research is underway to combat the SARS-CoV-2 pandemic. In this work, we assess the 3D structure of the 5' untranslated region of its RNA, in the hopes that stable secondary structures can be targeted, interrupted, or otherwise measured. To this end, we have combined molecular dynamics simulations with previous Nuclear Magnetic Resonance measurements for stem loop 2 of SARS-CoV-1 to refine 3D structure predictions of that stem loop.

A single amino acid substitution alters ClpS2 binding specificity.

ClpS2 is a small protein under development as a probe for selectively recognizing N-terminal amino acids of N-degron peptide fragments. To understand the structural basis of ClpS2 specificity for an N-terminal amino acid, all atom molecular dynamics (MD) simulations were conducted using the sequence of a bench-stable mutant of ClpS2, called PROSS. We predicted that a single amino acid leucine to asparagine substitution would switch the specificity of PROSS ClpS2 to an N-terminal tyrosine over the preferred phenylalanine.

PyLCP: A Python package for computing laser cooling physics.

We present a Python object-oriented computer program for simulating various aspects of laser cooling physics. Our software is designed to be both easy to use and adaptable, allowing the user to specify the level structure, magnetic field profile, or the laser beams' geometry, detuning, and intensity. The program contains three levels of approximation for the motion of the atom, applicable in different regimes offering cross checks for calculations and computational efficiency depending on the physical situation.

Feshbach Resonances in -Wave Three-Body Recombination within Fermi-Fermi Mixtures of Open-Shell Li and Closed-Shell Yb Atoms.

We report on the observation of magnetic Feshbach resonances in a Fermi-Fermi mixture of ultracold atoms with extreme mass imbalance and on their unique -wave dominated three-body recombination processes. Our system consists of open-shell alkali-metal Li and closed-shell Yb atoms, both spin polarized and held at various temperatures between 1 and 20 K. We confirm that Feshbach resonances in this system are solely the result of a weak separation-dependent hyperfine coupling between the electronic spin of Li and the nuclear spin of Yb.

Switchable detector array scheme to reduce the effect of single-photon detector's deadtime in a multi-bit/photon quantum link.

We explore the use of a switchable single-photon detector (SPD) array scheme to reduce the effect of a detector's deadtime for a multi-bit/photon quantum link. The case of data encoding using M possible orbital-angular-momentum (OAM) states is specifically studied in this paper. Our method uses SPDs with a controllable × optical switch and we use a Monte Carlo-based method to simulate the quantum detection process.

Generation and detection of spin-orbit coupled neutron beams.

Spin-orbit coupling of light has come to the fore in nanooptics and plasmonics, and is a key ingredient of topological photonics and chiral quantum optics. We demonstrate a basic tool for incorporating analogous effects into neutron optics: the generation and detection of neutron beams with coupled spin and orbital angular momentum. The He neutron spin filters are used in conjunction with specifically oriented triangular coils to prepare neutron beams with lattices of spin-orbit correlations, as demonstrated by their spin-dependent intensity profiles.

A semiclassical theory of phase-space dynamics of interacting bosons.

We study the phase-space representation of dynamics of bosons in the semiclassical regime where the occupation number of the modes is large. To this end, we employ the van Vleck-Gutzwiller propagator to obtain an approximation for the Green's function of the Wigner distribution. The semiclassical analysis incorporates interference of classical paths and reduces to the truncated Wigner approximation (TWA) when the interference is ignored.

Sauter-Schwinger effect with a quantum gas.

The creation of particle-antiparticle pairs from vacuum by a large electric field is at the core of quantum electrodynamics. Despite the wide acceptance that this phenomenon occurs naturally when electric field strengths exceed ≈ 10 Vm, it has yet to be experimentally observed due to the limitations imposed by producing electric fields at this scale. The high degree of experimental control present in ultracold atomic systems allow experimentalists to create laboratory analogs to high-field phenomena.

Topological bands for ultracold atoms.

There have been significant recent advances in realizing band structures with geometrical and topological features in experiments on cold atomic gases. This review summarizes these developments, beginning with a summary of the key concepts of geometry and topology for Bloch bands. Descriptions are given of the different methods that have been used to generate these novel band structures for cold atoms and of the physical observables that have allowed their characterization.

Observation of bound state self-interaction in a nano-eV atom collider.

Quantum mechanical scattering resonances for colliding particles occur when a continuum scattering state couples to a discrete bound state between them. The coupling also causes the bound state to interact with itself via the continuum and leads to a shift in the bound state energy, but, lacking knowledge of the bare bound state energy, measuring this self-energy via the resonance position has remained elusive. Here, we report on the direct observation of self-interaction by using a nano-eV atom collider to track the position of a magnetically-tunable Feshbach resonance through a parameter space spanned by energy and magnetic field.

Generation of a Lattice of Spin-Orbit Beams via Coherent Averaging.

We describe a highly robust method, applicable to both electromagnetic and matter-wave beams, that can produce a beam consisting of a lattice of orbital angular momentum (OAM) states coupled to a two-level system. We also define efficient protocols for controlling and manipulating the lattice characteristics. These protocols are applied in an experimental realization of a lattice of optical spin-orbit beams.

Spin relaxation of a donor electron coupled to interface states.

An electron spin qubit in a silicon donor atom is a promising candidate for quantum information processing because of its long coherence time. To be sensed with a single-electron transistor, the donor atom is usually located near an interface, where the donor states can be coupled with interface states. Here we study the phonon-assisted spin-relaxation mechanisms when a donor is coupled to confined (quantum-dot-like) interface states.

Dispersive optical detection of magnetic Feshbach resonances in ultracold gases.

Magnetically tunable Feshbach resonances in ultracold atomic systems are chiefly identified and characterized through time-consuming atom loss spectroscopy. We describe an off-resonant dispersive optical probing technique to rapidly locate Feshbach resonances and demonstrate the method by locating four resonances of Rb, between the |F = 1,m = 1〉 and |F = 2,m = 0〉 states. Despite the loss features being ≲0.

Phase-space mixing in dynamically unstable, integrable few-mode quantum systems.

Quenches in isolated quantum systems are currently a subject of intense study. Here, we consider quantum few-mode systems that are integrable in their classical mean-field limit and become dynamically unstable after a quench of a system parameter. Specifically, we study a Bose-Einstein condensate (BEC) in a double-well potential and an antiferromagnetic spinor BEC constrained to a single spatial mode.

Pendular trapping conditions for ultracold polar molecules enforced by external electric fields.

We theoretically investigate trapping conditions for ultracold polar molecules in optical lattices, when external magnetic and electric fields are simultaneously applied. Our results are based on an accurate electronic-structure calculation of the polar NaK polar molecule in its absolute ground state combined with a calculation of its rovibrational-hyperfine motion. We find that an electric field strength of 5.