The reliability of force fields is one of today's major challenges in atomic scale computer simulations. We show how to generate predictive force fields from ab initio simulations in the condensed phase, using maximally localized Wannier orbitals (WO). We derive separately all interaction terms (electrostatic, exchange repulsion, dispersion, and induction) from these localized WOs. We demonstra...

We make connections between studies in the condensed matter literature on quantum phase transitions in square lattice antiferromagnets, and results in the particle theory literature on abelian supersymmetric gauge theories in 2+1 dimensions. In particular, we point out that supersymmetric U(1) gauge theories (with particle content similar, but not identical, to those of theories of doped antife...

We introduce a simple method for characterizing reactive pathways in quantum systems. Flux autocorrelation and cross-correlation functions are employed to develop a quantitative measure of dynamical coupling in quantum transition events, such as reactive tunneling and resonant energy transfer. We utilize the method to study condensed-phase proton-coupled electron transfer (PCET) reactions and t...

Attosecond science represents a new frontier in atomic, molecular, and condensed matter physics, enabling one to probe the exceedingly fast dynamics associated with purely electronic dynamics in a wide range of systems. This paper presents a brief discussion of the technology required to generate attosecond light pulses and gives representative examples of attosecond science carried out in seve...

A theory for chem icalreaction dynam ics in condensed phase system s based on the generalized Langevin form alism of G rote and Hynes is presented. A m icroscopic approach to calculate the dynam ic friction isdeveloped within the fram ework ofa com bination ofkinetic and m ode-coupling theories. The approach provides a powerfulanalytic toolto study chem icalreactions in realistic condensed phas...

We present a study of the classical limit of nonradiative electronic relaxation in condensed phase systems. The discrete Hamiltonian representing an impurity in a condensed phase environment is mapped onto a continuous form using the Meyer-Miller approach. The classical electronic relaxation rate is obtained within the framework of the reactive flux formalism and is compared to the fully quantu...

We employ a simple model to describe the phase behavior of 4He and Ar in a hypothetical porous material consisting of a regular array of infinitely long, solid, parallel cylinders. We find that high porosity geometries exhibit two transitions: from vapor to film and from film to capillary condensed liquid. At low porosity, the film is replaced by a "necking" configuration, and for a range of in...