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We use density functional theory to study the structural, magnetic and electronic structure of the organo-metallic quantum magnet $\mathrm{NiCl_2-4SC(NH_2)_2}$ (DTN). Recent work has demonstrated the quasi-1D nature of the molecular crystal and its quantum phase transitions at low temperatures. This includes a magneto-electric coupling and, when doped with Br, the presence of an exotic Bose-glass state. We systematically show that, by using the generalized gradient approximation (GGA) with inclusion of a van der Waals term to account for weak inter-molecular forces and by introducing a Hubbard $U$ term to the total energy, our calculations reproduce the magnetic anisotropy, the inter-molecular exchange coupling strength and the magneto-electric effect in DTN, which were observed in previous experiments. Further analysis into the electronic structure gives insight into the underlying magnetic interactions, including what mechanisms may be causing the ME effect. Using this computationally efficient model, we predict what effect applying an electric field might have on the magnetic properties of this quantum magnet.

Quantum states are described by wave functions whose phases cannot be directly measured, but which play a vital role in quantum effects such as interference and entanglement. The loss of the relative phase information, termed decoherence, arises from the interactions between a quantum system and its environment. Decoherence is perhaps the biggest obstacle on the path to reliable quantum computing. Here we show that decoherence occurs even in an isolated molecule although not all phase information is lost via a theoretical study of a central electron spin qubit interacting with nearby nuclear spins in prototypical magnetic molecules. The residual coherence, which is molecule-dependent, provides a microscopic rationalization for the nuclear spin diffusion barrier proposed to explain experiments. The contribution of nearby molecules to the decoherence has a non-trivial dependence on separation, peaking at intermediate distances. Molecules that are far away only affect the long-time behavior. Because the residual coherence is simple to calculate and correlates well with the coherence time, it can be used as a descriptor for coherence in magnetic molecules. This work will help establish design principles for enhancing coherence in molecular spin qubits and serve to motivate further theoretical work., Comment: one-column, 26 pages, 5 figures

Three high-spin phases recently discovered in the spin-crossover system Mn(taa) are identified through analysis by a combination of first-principles calculations and Monte Carlo simulation as a low-temperature Jahn-Teller ordered (solid) phase, an intermediate-temperature dynamically correlated (liquid) phase, and an uncorrelated (gas) phase. In particular, the Jahn-Teller liquid phase arises from competition between mixing with low-spin impurities, which drive the disorder, and inter-molecular strain interactions. The latter are a key factor in both the spin-crossover phase transition and the magnetoelectric coupling. Jahn-Teller liquids may exist in other spin-crossover materials and materials that have multiple equivalent Jahn-Teller axes.

We study Cabibbo-favored (CF) and singly Cabibbo-suppressed (SCS) two-body hadronic weak decays of the antitriplet charmed baryons $\Lambda_c^+$, $\Xi_c^0$ and $\Xi_c^+$ with more focus on the last two. Both factorizable and nonfactorizable contributions are considered in the topologic diagram approach. The estimation of nonfactorizable contributions from $W$-exchange and inner $W$-emission diagrams relies on the pole model and current algebra. The non-perturbative parameters in both factorizable and nonfactorizable parts are calculated in the MIT bag model. Branching fractions and up-down decay asymmetries for all the CF and SCS decays of antitriplet charmed baryons are presented. The prediction of $\mathcal{B}(\Xi_c^+\to \Xi^0\pi^+ )$ agrees well with the measurements inferred from Belle and CLEO, while the calculated ${\cal B}(\Xi_c^0\to \Xi^-\pi^+)$ is too large compared to the recent Belle measurement. We conclude that these two $\Xi_c\to\Xi \pi^+$ modes cannot be simultaneously explained within the current-algebra framework for $S$-wave amplitudes. This issue needs to be resolved in future study. The long-standing puzzle with the branching fraction and decay asymmetry of $\Lambda_c^+\to\Xi^0 K^+$ is resolved by noting that only type-II $W$-exchange diagram will contribute to this mode. We find that not only the calculated rate agrees with experiment but also the predicted decay asymmetry is consistent with the SU(3)-flavor symmetry approach in sign and magnitude. Likewise, the CF mode $\Xi_c^0\to \Sigma^+K^-$ and the SCS decays $\Xi_c^0\to pK^-,\Sigma^+\pi^-$ proceed only through type-II $W$-exchange. They are predicted to have large and {\it positive} decay asymmetries. These features can be tested in the near future., Comment: 38 pages, 1 figure, version accepted by PRD

Using a separable many-body variational wavefunction, we formulate a self-consistent effective Hamiltonian theory for fermionic many-body system. The theory is applied to the two-dimensional Hubbard model as an example to demonstrate its capability and computational effectiveness. Most remarkably for the Hubbard model in 2-d, a highly unconventional quadruple-fermion non-Cooper-pair order parameter is discovered.

Interfaces between two topological insulators are of fundamental interest in condensed matter physics. Inspired by experimental efforts, we study interfacial processes between two slabs of BiSbTeSe2 (BSTS) via first principles calculations. Topological surface states are absent for the BSTS interface at its equilibrium separation, but our calculations show that they appear if the inter-slab distance is greater than 6 Ang. More importantly, we find that topological interface states can be preserved by inserting two or more layers of hexagonal boron nitride between the two BSTS slabs. In experiments, the electric current tunneling through the interface is insensitive to back gate voltage when the bias voltage is small. Using a first-principles based method that allows us to simulate gate field, we show that at low bias the extra charge induced by a gate voltage resides on the surface that is closest to the gate electrode, leaving the interface almost undoped. This provides clues to understand the origin of the observed insensitivity of transport properties to back voltage at low bias. Our study resolves a few questions raised in experiment, which does not yet offer a clear correlation between microscopic physics and transport data. We provide a road map for the design of vertical tunneling junctions involving the interface between two topological insulators.

Direct CP violation in the hadronic charm decays provides a good testing ground for the Kobayashi-Maskawa mechanism in the Standard Model. Any significant deviations from the expectation would be indirect evidence of physics beyond the Standard Model. In view of improved measurements from LHCb and BESIII experiments, we re-analyze the Cabibbo-favored $D \to P\!P$ and $V\!P$ decays in the topological diagram approach. By assuming certain SU(3)-breaking effects in the tree-type amplitudes, we make predictions for both branching fractions and CP asymmetries of the singly Cabibbo-suppressed decay modes. While the color-allowed and -suppressed amplitudes are preferred to scale by the factor dictated by factorization in the $P\!P$ modes, no such scaling is required in the $V\!P$ modes. The $W$-exchange amplitudes are found to change by 10\% to 50\% and depend on whether $d\overline{d}$ or $s\overline{s}$ pair directly emerges from $W$-exchange. The predictions of branching fractions are generally improved after these SU(3) symmetry breaking effects are taken into account. We show in detail how the tree-type, QCD-penguin, and weak penguin-annihilation diagrams contribute and modify CP asymmetry predictions. Future measurements of sufficiently many direct CP asymmetries will be very useful in removing a discrete ambiguity in the strong phases as well as discriminating among different theory approaches. In particular, we predict $a_{CP}(K^+K^-)-a_{CP}(\pi^+\pi^-) = (-1.14 \pm 0.26) \times 10^{-3}$ or $(-1.25 \pm 0.25) \times 10^{-3}$, consistent with the latest data, and $a_{CP}(K^+K^{*-})-a_{CP}(\pi^+\rho^-) = (-1.52 \pm 0.43) \times 10^{-3}$, an attractive and measurable observable in the near future. Moreover, we observe that such CP asymmetry differences are dominated by long-distance penguin-exchange through final-state rescattering., Comment: 31 pages, references updated, to appear in Phys. Rev. D. arXiv admin note: text overlap with arXiv:1205.0580

Using low-temperature high-magnetic-field scanning tunneling microscopy and spectroscopy (STM/STS), we systematically study a graphene quantum dot (GQD) defined by a circular graphene p-p junction. Inside the GQD, we observe a series of quasi-bound states arising from whispering-gallery-mode (WGM) confinement of the circular junction and directly visualize these quasi-bound states down to atomic dimensions. By applying a strong magnetic field, a large jump in energy of the quasi-bound states, which is about one-half the energy spacing between the quasi-bound states, is observed. Such a behavior results from turning on a {\pi} Berry phase of massless Dirac fermions in graphene by a magnetic field. Moreover, our experiment demonstrates that a quasi-bound state splits into two peaks with an energy separation of about 26 meV when the Fermi level crosses the quasi-bound state, indicating that there are strong electron-electron interactions in the GQD.

A method for first principles predictions of observed temperature-dependent NQR spectra is presented using density functional theory (DFT) and the isobaric T-dependent NQR frequencies of 35Cl and 14N nuclei are computed for the two molecular crystals (1) alpha-paradichlorobenzene, and (2) the nitroamine high explosive beta-HMX (beta-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine) over a range of 200 K and up to room temperature. Notably, the method requires no supposition of a form for the intermolecular potentials or wave functions, requires no particular insight as to the nature of the internal motions or of the chemical bonds present, and does not depend on the crystal structure, making the method amenable to any periodic solid for which experimentally determined structural data are available. For each substance, unit cells of various volume are prepared using experimentally determined atomic positions and cell parameters. In each of the prepared volume-corrected cells, a molecular dynamics (MD) simulation generates a set of perturbed atomic positions, the collection of which is intended to represent the system at a given T,V. For each configuration of atoms generated along the MD trajectory, the electric field gradient (EFG) tensors are computed at the site of each quadrupolar nucleus. The rotational displacements of the moving EFG principal axes from their equilibrium directions are used to apply a dynamic correction to the DFT-computed static-lattice NQR frequencies, resulting in first-principles DFT predictions of T-dependent NQR spectra at constant pressure. Because the V-dependence from thermal expansion and the T-dependence due to internal motions are simultaneously considered, the NQR's notoriously model-dependent temperature coefficients are computed entirely ab-initio.

Lifetimes of the doubly heavy baryons ${\cal B}_{bb}$ and ${\cal B}_{bc}$ are analyzed within the framework of the heavy quark expansion (HQE). Lifetime differences arise from the spectator effects such as $W$-exchange and Pauli interference. For doubly bottom baryons, the lifetime pattern is $\tau(\Omega_{bb}^-)\sim \tau(\Xi_{bb}^{-})>\tau(\Xi_{bb}^0)$. The $\Xi_{bb}^{0}$ baryon is shortest-lived owing to the $W$-exchange contribution, while $\Xi_{bb}^{-}$ and $\Omega_{bb}^{-}$ have similar lifetimes as they both receive contributions from destructive Pauli interference. We find the lifetime ratio $\tau(\Xi_{bb}^{-})/\tau(\Xi_{bb}^0)=1.26$\,. The large $W$-exchange contribution to $\Xi_{bc}^0$ through the subprocess $cd\to us\to cd$ and the sizable destructive Pauli interference contribution to $\Xi_{bc}^+$ imply a substantial lifetime difference between $\Xi_{bc}^+$ and $\Xi_{bc}^0$. In the presence of subleading $1/m_c$ and $1/m_b$ corrections to the spectator effects, we find that $\tau(\Omega_{bc}^0)$ becomes longest-lived. This is because $\Gamma^{\rm int}_+$ and $\Gamma^{\rm semi}$ for $\Omega_{bc}^0$ are subject to large cancellation between dimension-6 and -7 operators. This implies that the subleading corrections are too large to justify the validity of the HQE. Demanding that $\Gamma^{cs}_{{\rm int+}}(\Omega_{bc}^0)$, $\Gamma^{{\rm SL},cs}_{\rm int}(\Omega_{bc}^0)$ be positive and $\Gamma^{cu}_{{\rm int-}}(\Xi^+_{bc})$ be negative, we conjecture that $1.68\times 10^{-13}s<\tau(\Omega_{bc}^0)< 3.70\times 10^{-13}s$ , $4.09\times 10^{-13}s<\tau(\Xi_{bc}^+)< 6.07\times 10^{-13}s$ and $0.93\times 10^{-13}s<\tau(\Xi_{bc}^0)< 1.18\times 10^{-13}s$. Hence, the lifetime hierarchy of ${\cal B}_{bc}$ baryons is expected to be the pattern $\tau(\Xi_{bc}^{+})>\tau(\Omega_{bc}^0)>\tau(\Xi_{bc}^0)$., Comment: 22 pages, 2 figures. arXiv admin note: substantial text overlap with arXiv:1809.08102

The development and implementation of post-quantum cryptosystems have become a pressing issue in the design of secure computing systems, as general quantum computers have become more feasible in the last two years. In this work, we introduce a set of hardware post-quantum cryptographic primitives (PCPs) consisting of four frequently used security components, i.e., public-key cryptosystem (PKC), key exchange (KEX), oblivious transfer (OT), and zero-knowledge proof (ZKP). In addition, we design a high speed polynomial multiplier to accelerate these primitives. These primitives will aid researchers and designers in constructing quantum-proof secure computing systems in the post-quantum era., Comment: 2019 Boston Area Architecture Workshop (BARC'19)

Due to the rapid advances in the development of quantum computers and their susceptibility to errors, there is a renewed interest in error correction algorithms. In particular, error correcting code-based cryptosystems have reemerged as a highly desirable coding technique. This is due to the fact that most classical asymmetric cryptosystems will fail in the quantum computing era. Quantum computers can solve many of the integer factorization and discrete logarithm problems efficiently. However, code-based cryptosystems are still secure against quantum computers, since the decoding of linear codes remains as NP-hard even on these computing systems. One such cryptosystem is the McEliece code-based cryptosystem. The original McEliece code-based cryptosystem uses binary Goppa code, which is known for its good code rate and error correction capability. However, its key generation and decoding procedures have a high computation complexity. In this work we propose a design and hardware implementation of an public-key encryption and decryption co-processor based on a new variant of McEliece system. This co-processor takes the advantage of the non-binary Orthogonal Latin Square Codes to achieve much smaller computation complexity, hardware cost, and the key size., Comment: 2019 Boston Area Architecture Workshop (BARC'19)

The lifetimes of doubly charmed hadrons are analyzed within the framework of the heavy quark expansion (HQE). Lifetime differences arise from spectator effects such as $W$-exchange and Pauli interference. The $\Xi_{cc}^{++}$ baryon is longest-lived in the doubly charmed baryon system owing to the destructive Pauli interference absent in the $\Xi_{cc}^+$ and $\Omega_{cc}^+$. In the presence of dimension-7 contributions, its lifetime is reduced from $\sim5.2\times 10^{-13}s$ to $\sim3.0\times 10^{-13}s$. The $\Xi_{cc}^{+}$ baryon has the shortest lifetime of order $0.45\times 10^{-13}s$ due to a large contribution from the $W$-exchange box diagram. It is difficult to make a precise quantitative statement on the lifetime of $\Omega_{cc}^+$. Contrary to $\Xi_{cc}$ baryons, $\tau(\Omega_{cc}^+)$ becomes longer in the presence of dimension-7 effects and the Pauli interference $\Gamma^{\rm int}_+$ even becomes negative. This implies that the subleading corrections are too large to justify the validity of the HQE. Demanding the rate $\Gamma^{\rm int}_+$ to be positive for a sensible HQE, we conjecture that the $\Omega_c^0$ lifetime lies in the range of $(0.75\sim 1.80)\times 10^{-13}s$. The lifetime hierarchy pattern is $\tau(\Xi_{cc}^{++})>\tau(\Omega_{cc}^+)>\tau(\Xi_{cc}^+)$ and the lifetime ratio $\tau(\Xi_{cc}^{++})/\tau(\Xi_{cc}^+)$ is predicted to be of order 6.7., Comment: 17 pages, 1 figure, version to appear in PRD. arXiv admin note: text overlap with arXiv:1807.00916

The lifetimes of bottom and charmed hadrons are analyzed within the framework of the heavy quark expansion (HQE). Lifetime differences arise from the spectator effects such as weak $W$-annihilation and Pauli interference. Spectator effects originating from dimension-7 four-quark operators are derived. Hadronic matrix elements of four-quark operators are parameterized in a model-independent way. Using the dimension-6 bag parameters recently determined from HQET sum rules and the vacuum insertion approximation for meson matrix elements of dimension-7 operators, the calculated $B$ meson lifetime ratios $\tau(B^+)/\tau(B^0_d)=1.074$ and $\tau(B^0_s)/\tau(B^0_d)=0.996$ are in excellent agreement with experiment. Likewise, based on the quark model evaluation of baryon matrix elements, the resulting baryon lifetime ratios $\tau(\Xi_b^-)/\tau(\Lambda_b^0)$, $\tau(\Xi_b^-)/\tau(\Xi_b^0)$, $\tau(\Omega_b^-)/\tau(\Xi_b^-)$ and the $\Lambda_b-B^0$ lifetime ratio $\tau(\Lambda_b^0)/\tau(B^0_d)=0.955$ also agree well with the data. Contrary to the bottom hadron sector where the HQE in $1/m_b$ works well, the HQE to $1/m_c^3$ fails to give a satisfactory description of the lifetimes of both charmed mesons and charmed baryons. This calls for the subleading $1/m_Q$ corrections to spectator effects. The relevant dimension-7 spectator effects are in the right direction for explaining the large lifetime ratio of $\tau(\Xi_c^+)/\tau(\Lambda_c^+)$., Comment: 41 pages, 3 figures, improved version, to appear in JHEP

We study singly Cabibbo-suppressed two-body hadronic decays of the charmed baryon $\Lambda_c^+$, namely, $\Lambda_c^+\to \Lambda K^+, p\pi^0, p\eta, n\pi^+,\Sigma^0K^+,\Sigma^+ K^0$. We use the measured rate of $\Lambda_c^+\to p\phi$ to fix the effective Wilson coefficient $a_2$ for naive color-suppressed modes and the effective number of color $N_c^{\rm eff}$. We rely on the current-algebra approach to evaluate $W$-exchange and nonfactorizable internal $W$-emission amplitudes, that is, the commutator terms for the $S$-wave and the pole terms for the $P$-wave. Our prediction for $\Lambda_c^+\to p\eta$ is in excellent agreement with the BESIII measurement. The $p\eta$ ($p\pi^0$) mode has a large (small) rate because of a large constructive (destructive) interference between the factorizable and nonfactorizable amplitudes for both $S$- and $P$-waves. Some of the SU(3) relations such as $M(\Lambda_c^+\to n\pi^+)=\sqrt{2}M(\Lambda_c^+\to p\pi^0)$ derived under the assumption of sextet dominance are not valid for decays with factorizable terms. Our calculation indicates that the branching fraction of $\Lambda_c^+\to n\pi^+$ is about 3.5 times larger than that of $\Lambda_c^+\to p\pi^0$. Decay asymmetries are found to be negative for all singly Cabibbo-suppressed modes and range from $-0.56$ to $-0.96$., Comment: 22 pages, 1 figure; a typo in Table II corrected, references added, to appear in PRD