Optimizing Hartree-Fock orbitals by the density-matrix renormalization group

We have proposed a density-matrix renormalization group (DMRG) scheme to optimize the one-electron basis states of molecules. It improves significantly the accuracy and efficiency of the DMRG in the study of quantum chemistry or other many-fermion system with nonlocal interactions. For a water molecule, we find that the ground state energy obtained by the DMRG with only 61 optimized orbitals already reaches the accuracy of best quantum Monte Carlo calculation with 92 orbitals.Comment: published version, 4 pages, 4 figure

Plaquette order and deconfined quantum critical point in the spin-1 bilinear-biquadratic Heisenberg model on the honeycomb lattice

We have precisely determined the ground state phase diagram of the quantum spin-1 bilinear-biquadratic Heisenberg model on the honeycomb lattice using the tensor renormalization group method. We find that the ferromagnetic, ferroquadrupolar, and a large part of the antiferromagnetic phases are stable against quantum fluctuations. However, around the phase where the ground state is antiferroquadrupolar ordered in the classical limit, quantum fluctuations suppress completely all magnetic orders, leading to a plaquette order phase which breaks the lattice symmetry but preserves the spin SU(2) symmetry. On the evidence of our numerical results, the quantum phase transition between the antiferromagnetic phase and the plaquette phase is found to be either a direct second order or a very weak first order transition.Comment: 6 pages, 9 figures, published versio

Quantum transfer matrix method for one-dimensional disordered electronic systems

We develop a novel quantum transfer matrix method to study thermodynamic properties of one-dimensional (1D) disordered electronic systems. It is shown that the partition function can be expressed as a product of $2\times2$ local transfer matrices. We demonstrate this method by applying it to the 1D disordered Anderson model. Thermodynamic quantities of this model are calculated and discussed.Comment: 7 pages, 10 figure

A threshold dislocation dynamics method

The Merriman-Bence-Osher threshold dynamics method is an efficient algorithm to simulate the motion by mean curvature. It has the advantages of being easy to implement and with high efficiency. In this paper, we propose a threshold dynamics method for dislocation dynamics in a slip plane, in which the spatial operator is essentially an anisotropic fractional Laplacian. We show that this threshold dislocation dynamics method is able to give { two correct leading orders} in dislocation velocity, including both the $O(\log\varepsilon)$ local curvature force and the $O(1)$ nonlocal force due to the long-range stress field generated by the dislocations as well as the force due to the applied stress, where $\varepsilon$ is the dislocation core size, { if the time step is set to be $\Delta t=\varepsilon$. This generalizes the available result of threshold dynamics with the corresponding fractional Laplacian, which is on the leading order $O(\log\Delta t)$ local curvature velocity under the isotropic kernel.} We also propose a numerical method based on spatial variable stretching to correct the mobility and to rescale the velocity for efficient and accurate simulations, which can be applied generally to any threshold dynamics method. We validate the proposed threshold dislocation dynamics method by numerical simulations of various motions and interaction of dislocations.Comment: 35 pages, 13 figure

Practical decoy state method in quantum key distribution with heralded single photon source

We propose a practical decoy state method with heralded single photon source for quantum key distribution (QKD). In the protocol, 3 intensities are used and one can estimate the fraction of single-photon counts. The final key rate over transmission distance is simulated under various parameter sets. Due to the lower dark count than that of a coherent state, it is shown that a 3-intensity decoy-state QKD with a heralded source can work for a longer distance than that of a coherent state.Comment: 10 pages, 4 Postscript figure

Genetically Encoded Biosensors Reveal PKA Hyperphosphorylation on the Myofilaments in Rabbit Heart Failure

RATIONALE: In heart failure, myofilament proteins display abnormal phosphorylation, which contributes to contractile dysfunction. The mechanisms underlying the dysregulation of protein phosphorylation on myofilaments is not clear. OBJECTIVE: This study aims to understand the mechanisms underlying altered phosphorylation of myofilament proteins in heart failure. METHODS AND RESULTS: We generate a novel genetically encoded protein kinase A (PKA) biosensor anchored onto the myofilaments in rabbit cardiac myocytes to examine PKA activity at the myofilaments in responses to adrenergic stimulation. We show that PKA activity is shifted from the sarcolemma to the myofilaments in hypertrophic failing rabbit myocytes. In particular, the increased PKA activity on the myofilaments is because of an enhanced β2 adrenergic receptor signal selectively directed to the myofilaments together with a reduced phosphodiesterase activity associated with the myofibrils. Mechanistically, the enhanced PKA activity on the myofilaments is associated with downregulation of caveolin-3 in the hypertrophic failing rabbit myocytes. Reintroduction of caveolin-3 in the failing myocytes is able to normalize the distribution of β2 adrenergic receptor signal by preventing PKA signal access to the myofilaments and to restore contractile response to adrenergic stimulation. CONCLUSIONS: In hypertrophic rabbit myocytes, selectively enhanced β2 adrenergic receptor signaling toward the myofilaments contributes to elevated PKA activity and PKA phosphorylation of myofilament proteins. Reintroduction of caveolin-3 is able to confine β2 adrenergic receptor signaling and restore myocyte contractility in response to β adrenergic stimulation