We revisit a dangling theoretical question of whether the surface reconstruction of the Si(100) surface would energetically favor the symmetric or buckled dimers on the intrinsic potential energy surfaces at 0 K. This seemingly simple question is still unanswered definitively since all existing density functional based calculations predict the dimers to be buckled, while most wavefunction based...

It is typically assumed that once a Hartree-Fock (HF) reference wave function is determined, the correlated wave function obtained from that HF wave function describes the same electronic state. In this paper, we report the appearance of multiple CCSD solutions obtained from the UHF reference wave function for the known ground state of a chemically interesting molecule, NiH. To determine a corr...

We calculate the leading quantum and semi-classical corrections to the Newtonian potential energy of two widely separated static masses. In this largedistance, static limit, the quantum behaviour of the sources does not contribute to the quantum corrections of the potential. These arise exclusively from the propagation of massless degrees of freedom. Our one-loop result is based on Modanese’s f...

The stationary points of the potential energy function of the φ⁴ model on a two-dimensional square lattice with nearest-neighbor interactions are studied by means of two numerical methods: a numerical homotopy continuation method and a globally convergent Newton-Raphson method. We analyze the properties of the stationary points, in particular with respect to a number of quantities that have bee...

Vibrational excitation (nu(f)<--nu(i)) cross-sections sigma(nu(f)<--nu(i) )(E) in resonant e-N(2) and e-H(2) scattering are calculated from transition matrix elements T(nu(f),nu(i) )(E) obtained using Fourier transform of the cross correlation function , where psi(nu(i))(R,t) approximately =e(-iH(A(2))-(R)t/h phi(nu(i))(R) with time evolution under the influence ...

High-level ab initio electronic structure calculations are used to interpret the fragmentation dynamics of CHBr(2)COCF(3), following excitation with an intense ultrafast laser pulse. The potential energy surfaces of the ground and excited cationic states along the dissociative C-CF(3) bond have been calculated using multireference second order perturbation theory methods. The calculations confi...

For crystalline materials, the microscopic origin of plasticity is well understood in terms of the dynamics of topological defects. For amorphous materials, the underlying structural disorder prevents such a description. Therefore identifying and characterizing the microscopic plastic events in amorphous materials remains an important challenge. We show direct evidence for the coexistence of re...

Diffusion-a measure of dynamics, and entropy-a measure of disorder in the system are found to be intimately correlated in many systems, and the correlation is often strongly non-linear. We explore the origin of this complex dependence by studying diffusion of a point Brownian particle on a model potential energy surface characterized by ruggedness. If we assume that the ruggedness has a Gaussia...

The shot noise of a tunneling current passing through a molecule-motor can sustain a one-way rotation when populating the molecular excited states by tunneling inelastic excitations. We demonstrate that a ratchet-like ground state rotation potential energy curve is not necessary for the rotation to occur. A relative shift in energy difference between the maxima of this ground state and the mini...

A real wave packet based time-dependent method and a statistical quantum method have been used to study the He + NeH(+) (v, j) reaction with the reactant in various ro-vibrational states, on a recently calculated ab initio ground state potential energy surface. Both the wave packet and statistical quantum calculations were carried out within the centrifugal sudden approximation as well as using...