The COLUMBUS program system is a collection of Fortran programs for performing general multireference single-and double-excitation configuration interaction (MRSLICI) wave function optimization based on the graphical unitary group approach. The program system also includes integral generation, SCF and MCSCF orbital optimization, integral transformation, and wave function analysis programs. The original program system was written in 1980 to 1981. Since that time, it has evolved into one of the most popular MRSDCI program systems used in the computational chemistry community. The discussion of this evolution will include the exploitation of efficient matrix-matrix and matrix-vector product computational kernels, the use of generally contracted symmetry-adapted orbital basis sets, general Hamiltonian diagonalization procedures, energy-based internal walk selection, flexible DRT specification, improved coupling-coefficient evaluation methods, coupled-pair functional and multireference CPF capabilities, and density matrix construction. The numerous versions of the program system that are maintained at different sites and on different computers are now in the process of being merged. The source code for this combined version will be made available to the computational chemistry community. The source code for a specific computer may be generated from the source code for another computer by a single pass through a simple filter utility that is included with the program system. The directly supported computers will initially include various models of VAX, Cray, FPS, IBM, CDC, and ETA machines with the addition of other machines shortly thereafter. The ongoing developments of the COLUMBUS system that are discussed include a new method for computing analytic energy gradients for MRSDCI wave functions. This effective-density-matrix based method avoids the "coupled perturbed MCSCF" solutions for each coordinate direction, avoids the transformation of any derivative-integral quantities from the AO to the MO basis, avoids the transformation of the coupling coefficients from the MO to the AO basis, allows a subset of the MCSCF doubly occupied orbitals to be frozen in the CI wave function, and allows the MRSLXI wave function to be generated from general reference CSFs that are not necessarily related to the MCSCF expansion CSFS.
We demonstrate robust soliton crystals generation with a fixed frequency pump laser through a thermoelectric-cooler-based thermal-tuning approach in a butterfly-packaged complementary-metal-oxide-semiconductor-compatible microresonator. Varieties of soliton crystal states, exhibiting "palm-like" optical spectra that result from the strong interactions between the dense soliton ensembles and reflect their temporal distribution directly, are experimentally observed by sweeping one cavity resonance across the pump frequency from the blue-detuned side by reducing the operating temperature of the resonator. Benefitting from the tiny intra-cavity energy change, repeatable interconversion between the chaotic modulation instability and stable soliton crystal states can be successfully achieved via simple tuning of the temperature or pump power, showing the easy accessibility and excellent stability of such soliton crystals. This work could facilitate microresonator-based optical frequency combs towards a portable, adjustable, and low-cost system while avoiding the requirements of delicate frequency-sweeping pump techniques.
The standard Biot‐Gassmann theory of poroelasticity fails to explain strong compressional wave velocity dispersion experimentally observed in 12 tight siltstone with clay‐filled pores. In order to analyze and understand the results, we developed a new double‐porosity model of clay squirt flow where wave‐induced local fluid flow occurs between the micropores in clay aggregates and intergranular macropores. The model is validated based on the combined study of ultrasonic experiments on specimens at different saturation conditions and theoretical predictions. The presence of a sub‐pore‐scale structure of clay micropores contained in intergranular macropores, where the fluid does not have enough time to achieve mechanical equilibrium at ultrasonic frequencies and thus stiffens the rock matrix, provides a suitable explanation of the experimental data. Moreover, the model provides a new bound for estimating the compressional wave velocity of tight rocks saturated with two immiscible liquids. The theoretical predictions indicate that the velocity variation between gas‐ and liquid‐saturated specimens is predominantly induced by the clay squirt stiffening effect on the rock matrix and not by fluid substitution. The effect contributes more than 90% to the variation in the porosity range of 0–5%. Thus, clay squirt flow dominates the relationships between compressional wave velocity and pore fluid in tight rocks.
We developed a system to explore the effects of pressure and fluid viscosity on the dispersion and attenuation of fully saturated tight sandstones, especially at seismic frequencies. Calibration of the new system revealed that the system can operate reliably at frequencies of [2–200, 106] Hz. Tight sandstone with a “crack–pore” microstructure was tested under nitrogen gas (dry), brine, and glycerin saturation. A frequency‐dependent effect was not found for the dry case. However, apparent dispersion and attenuation for the undrained/unrelaxed transition was clearly observed for sample under brine or glycerin saturation, the magnitude of which was largely suppressed by increasing effective pressure. The measurement results illustrated that increasing the fluid viscosity or the effective pressure will shift the dispersion curve to the lower frequency range. A simple squirt‐flow model with dual‐porosity scheme was used to compare with the measurement results. Although the estimated values deviated slightly from the data, the trend fitted the saturated data relatively well, especially at low effective pressures. Therefore, considering the crack–pore microstructure of the tight sandstone, dispersion and attenuation are induced predominantly by the squirt‐flow stiffening effect from cracks to pores.
A decagonal quasicrystal with point group 10/mmm has been found in Al-14-at.°/o-Fe alloy. Zone-axis patterns of the decagonal phase appearing at the icosahedral positions are reminiscent of the appropriate icosahedral patterns. The symmetry and the angular separation of the zone axes can be obtained from the icosahedral phase by the addition of a mirror plane normal to a fivefold axis. This is supported by the observed diffuse streaking parallel to the tenfold axis. A similar decagonal phase in Al-20-at.°/o-Mn alloy reported by Bendersky can likewise be explained by the addition of mirror planes intersecting a fivefold axis of the icosahedral phase.
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