This paper elaborates the integral transformation technique and uses it for case of non-relativistic kinetic Coulomb potential energy operators, as well relativistic mass-velocity Darwin terms. The techniques are tested ground electronic state helium atom perturbative energies reported molecular ion near its equilibrium structure.

Extended Lagrangian Born-Oppenheimer molecular dynamics [A. M. N. Niklasson, Phys. Rev. Lett. 100, 123004 (2008)] is formulated for general Hohenberg-Kohn density-functional theory and compared with the extended Lagrangian framework of first principles molecular dynamics by Car and Parrinello [Phys. Rev. Lett. 55, 2471 (1985)]. It is shown how extended Lagrangian Born-Oppenheimer molecular dyna...

We describe our research into building integrated molecular electronics circuitry for a diverse set of functions, and with a focus on the fundamental scientific issues that surround this project. In particular, we discuss experiments aimed at understanding the function of bistable rotaxane molecular electronic switches by correlating the switching kinetics and ground state thermodynamic propert...

Near-infrared fluorescent proteins, iRFPs, are recently developed genetically encoded fluorescent probes for deep-tissue in vivo imaging. Their functions depend on the corresponding fluorescence efficiencies and electronic excited state properties. Here we report the electronic excited state deactivation dynamics of the most red-shifted iRFPs: iRFP702, iRFP713 and iRFP720. Complementary measure...

Singlet fission, the conversion of a singlet exciton (S1) to two triplets (2 × T1), may increase the solar energy conversion efficiency beyond the Shockley-Queisser limit. This process is believed to involve the correlated triplet pair state 1(TT). Despite extensive research, the nature of the 1(TT) state and its spectroscopic signature remain actively debated. We use an end-connected pentacene...

A six-coordinated iron(II) complex, t-Fe(tzpy)2(NCS)2 (tzpy = 3(2-pyridyl)[1,2,3]triazolo[1,5-a]pyridine), undergoes a graduate spin transition from a paramagnetic high spin state (T2, S = 2, HS-1) above 200K to a diamagnetic low spin state (A1, S = 0, LS-1) below 75 K according to the magnetic measurement. The crystal structures of both HS-1 and LS-1 are studied at 298 and 40K respectively. Si...

The response of titanate pyrochlores (A2Ti2O7, A = Y, Gd and Sm) to electronic excitation is investigated utilizing an ab initio molecular dynamics method. All the titanate pyrochlores are found to undergo a crystalline-to-amorphous structural transition under a low concentration of electronic excitations. The transition temperature at which structural amorphization starts to occur depends on t...

This paper provides an overview of research developments toward nanometer-scale electronic switching devices for use in building ultra-densely integrated electronic computers. Specifically, two classes of alternatives to the field-effect transistor are considered: 1) quantum-effect and single-electron solid-state devices and 2) molecular electronic devices. A taxonomy of devices in each class i...

The reaction dynamics of excited electronic states in nucleic acid bases is a key process in DNA photodamage. Recent ultrafast spectroscopy experiments have shown multicomponent decays of excited uracil and thymine, tentatively assigned to nonadiabatic transitions involving multiple electronic states. Using both quantum chemistry and first principles quantum molecular dynamics methods we show t...