Scaling molecular Everests

Scaling law for molecular hyperpolarizabilities

Scaling laws for third-order susceptibilities are important in guiding efforts to develop better nonlinear-optical materials. Usually these scaling laws are derived by consideration of simplified model systems chosen for analytic or computational tractability, and they are mostly untested by experiment.'3 Here we derive a scaling law based on an essentially exact solution for the hyperpolarizab...

Energy-conserving, Linear-scaling Quantum Molecular Dynamics

Marc J. Cawkwell, Anders M. N. Niklasson, T-1 Molecular dynamics (MD) simulations are used heavily in materials science, chemistry, and biology to study the evolution of structures, defects, and non-equilibrium phenomena at the atomic scale. In an MD simulation atoms move over a number of finite time steps according to the force acting on them. These forces are computed from the interatomic pot...

Homeostatic synaptic scaling: molecular regulators of synaptic

The ability of neurons and circuits to maintain their excitability and activity levels within the appropriate dynamic range by homeostatic mechanisms is fundamental for brain function. Neuronal hyperactivity, for instance, could cause seizures. One such homeostatic process is synaptic scaling, also known as synaptic homeostasis. It involves a negative feedback process by which neurons adjust (...

Applications of Multidimensional Scaling to Molecular Conformation 1 2 Multidimensional Scaling

Multidimensional scaling (MDS) is a collection of data analytic techniques for constructing conngurations of points from information about interpoint distances. Such constructions arise in computational chemistry when one endeavors to infer the conformation (3-dimensional structure) of a molecule from information about its interatomic distances. For a number of reasons, this application of MDS ...

Linear Scaling Wave Function Optimization and Molecular Properties