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- Eric R Bittner, Jeremy B Maddox, Donald J Kouri
- The journal of physical chemistry. A
- 2009

We present here a supersymmetric (SUSY) approach for determining excitation energies within the context of a quantum Monte Carlo scheme. By using the fact that SUSY quantum mechanics gives rises to a series of isospectral Hamiltonians, we show that Monte Carlo ground-state calculations in the SUSY partners can be used to reconstruct accurately both the… (More)

- Andrew M Moran, Jeremy B Maddox, +5 authors Norbert F Scherer
- The Journal of chemical physics
- 2006

Optoelectronic properties of a polyphenylenevinylene-based oligomer and its paracylophane-linked dimer are studied using a variety of experimental and theoretical techniques. Despite the symmetrical structure and redshifted absorption of the dimer versus the monomer, an exciton picture is not the most appropriate. Electronic structure calculations establish… (More)

- Jeremy B Maddox, Eric R Bittner
- Physical review. E, Statistical, nonlinear, and…
- 2002

In recent years trajectory based methodologies have become increasingly popular for evaluating the time evolution of quantum systems. A revival of the de Broglie--Bohm interpretation of quantum mechanics has spawned several such techniques for examining quantum dynamics from a hydrodynamic perspective. Using techniques similar to those found in… (More)

- Jeremy B Maddox, Upendra Harbola, +4 authors Shaul Mukamel
- The journal of physical chemistry. A
- 2006

Inelastic resonances in the electron tunneling spectra of several conjugated molecules are simulated using the nonequilibrium Greens function formalism. The vibrational modes that strongly couple to the electronic current are different from the infrared and Raman active modes. Spatially resolved inelastic electron tunneling (IET) intensities are predicted.… (More)

- Shaul Mukamel, Jeremy B Maddox
- The Journal of chemical physics
- 2004

We propose a quantum trajectory algorithm for computing nonlinear response functions of condensed phase molecular systems based on a time-ordered expansion of the density matrix. The nth-order response function is expressed as a sum of 2(n) impulsive response pathways representing trajectories involving zero, one, and up to n interactions with short… (More)

Single 4,7,12,15-tetrakis(4'-dimethylaminostyryl)[2.2]paracyclophane molecules adsorb on NiAl(110) in different configurations. When the symmetry axes of the molecules are properly oriented with respect to the surface lattice, three adsorbate states of different conductance can be reversibly induced and directly imaged with a scanning tunneling microscope.… (More)

- Jeremy B Maddox, Bill Poirier
- Journal of chemical theory and computation
- 2011

In this work we present a method for calculating the stationary state wave functions and reaction probabilities of a multidimensional reactive scattering system. Our approach builds upon the counter-propagating wave methodology (CPWM) developed by Poirier and co-workers for calculating one-dimensional stationary state wave functions. The method involves the… (More)

In this paper we develop an approximate methodology for estimating the multidimensional quantum density associated with a statistical bundle of de Broglie-Bohm trajectories. The quantum density is constructed as a discrete sum of nonequivalent Gaussian components. We incorporate the ideas of Bayesian statistical analysis and an expectation-maximization… (More)

Single 4,7,12,15-tetrakis[2.2]paracyclophane were deposited on NiAl(110) surface at 11 K. Two adsorbed species with large and small conductivities were detected by the scanning tunneling microscope (STM). Their vibrational properties were investigated by inelastic electron tunneling spectroscopy (IETS) with the STM. Five vibrational modes were observed for… (More)

- Sven Welack, Jeremy B Maddox, Massimiliano Esposito, Upendra Harbola, Shaul Mukamel
- Nano letters
- 2008

Electron counting of a single porphyrin molecule between two electrodes shows a crossover from sub- to super-Poissonian statistics as the bias voltage is scanned. This is attributed to the simultaneous activation of states with electron transfer rates spanning several orders of magnitude. Time-series analysis of consecutive single-electron transfer events… (More)