Simulating a quantum system is more efficient on a quantum computer than on a classical computer. The time required for solving the Schrödinger equation to obtain molecular energies has been demonstrated to scale polynomially with system size on a quantum computer, in contrast to the well-known result of exponential scaling on a classical computer. In this paper, we present a quantum algorithm ...

Three-dimensional quantum mechanical calculations on the vibrational predissociation dynamics of HeI2 B state complex are performed using a potential energy surface accurately fitted to unrestricted open-shell coupled cluster ab initio data, further enabling extrapolation for large I2 bond lengths. A Lanczos iterative method with an optimized complex absorbing potential is used to determine ene...

We present a comparison of the continuous versus discrete models of large-scale DNA conformation, focusing on issues of relevance to molecular dynamics. Starting from conventional expressions for elastic potential energy, we derive elastic dynamic equations in terms of Cartesian coordinates of the helical axis curve, together with a twist function representing the helical or excess twist. It is...

Two leapfrog isomers of a B(112) boron fullerene are constructed from small C(28) fullerenes (T(d) and D(2) symmetries) by the leapfrog transformation combined with omnicapping of the new hexagons. Their electronic structure is analyzed using the density functional theory at the B3LYP/SVP and BHLYP/SVP levels. Both isomers are characterized as minima on the potential energy hypersurface with a ...

Various ab initio methods are used to compute the six dimensional potential energy surfaces (6D-PESs) of the ground states of the H(2)NSi and H(2)SiN radicals. They include standard coupled cluster (RCCSD(T)) techniques and the newly developed explicitly correlated RCCSD(T)-F12 methods. For H(2)NSi, the explicitly correlated techniques are viewed to provide data as accurate as the standard coup...

We report integral cross sections for the S(1D2)+HD(j=0)→DS+H and HS+D reaction channels obtained through crossed-beam experiments reaching collision energies as low as 0.46 meV and from adiabatic time-independent quantum-mechanical calculations. While good overall agreement with experiment at energies above 10 meV is observed, neither the product channel branching ratio nor the low-energy reso...

Data processing requires a robust linear fit identification method. In this paper, we introduce a non-parametric robust linear fit identification method for time series. The method uses an indicator 2/n to identify linear fit, where n is number of terms in a series. The ratio Rmax of amax - amin and Sn - amin*n and that of Rmin of amax - amin and amax*n - Sn are always equal to 2/n, where amax ...

Ahmed Emîn (öl. 1886/1954), XX. yüzyıl modern Arap düşüncesinin önemli simalarından biridir. Felsefe, kültür ve medeniyet tarihi, gazete dergi yazıları, tahkik, derleme redaksiyon, çeviriler, müşterek çalışmalar okul kitaplarına varıncaya kadar pek çok alanda eserler vermiştir. Emîn’in en telifleri, İslâm düşünce tarihiyle ilgili birbirinin devamı mahiyetinde olan Fecru’l-İslâm, Duha’l-İslâm Zu...

A time-dependent wave packet method has been developed to study atom–triatom ABC1D→AB1CD reactions in full six dimensions ~6D!. The approach employs a body-fixed coupled angular momentum basis for three angular coordinates, and three 1D bases for three radial coordinates. It permits the calculation of diatom AB vibrational state resolved total reaction probability for an initial rovibrational s...

A time-dependent wave packet method has been employed to calculate the state-to-state reaction probability for the H1H2O~0,0,0!→H2~v1 , j1!1OH~v2 , j2! reaction for J50 and initial nonrotating H2O on the modified Schatz–Elgersman potential energy surface in full six dimensions ~6D!. Starting from a wave packet for an atom–triatom asymptotic state in atom–triatom Jacobi coordinates, we transfer ...