Browsing FAS Scholarly Articles by Keyword "chemical physics"
Now showing items 1-12 of 12
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Conformation of Self-Assembled Porphyrin Dimers in Liposome Vesicles by Phase-Modulation 2D Fluorescence Spectroscopy
(National Academy of Sciences, 2011)By applying a phase-modulation fluorescence approach to 2D electronic spectroscopy, we studied the conformation-dependent exciton coupling of a porphyrin dimer embedded in a phospholipid bilayer membrane. Our measurements ... -
Environment-Assisted Quantum Transport
(Institute of Physics, 2009)Transport phenomena at the nanoscale are of interest due to the presence of both quantum and classical behavior. In this work, we demonstrate that quantum transport efficiency can be enhanced by a dynamical interplay of ... -
Exploiting Locality in Quantum Computation for Quantum Chemistry
(American Chemical Society (ACS), 2014)Accurate prediction of chemical and material properties from first principles quantum chemistry is a challenging task on traditional computers. Recent developments in quantum computation offer a route towards highly accurate ... -
Linear-Algebraic Bath Transformation for Simulating Complex Open Quantum Systems
(IOP Publishing, 2014)In studying open quantum systems, the environment is often approximated as a collection of non-interacting harmonic oscillators, a configuration also known as the star-bath model. It is also well known that the star-bath ... -
Modified Scaled Hierarchical Equation of Motion Approach for the Study of Quantum Coherence in Photosynthetic Complexes
(American Chemical Society, 2011)We present a detailed theoretical study of the transfer of electronic excitation energy through the Fenna−Matthews−Olson (FMO) pigment−protein complex, using the newly developed modified scaled hierarchical approach (Shi, ... -
Prediction of the Derivative Discontinuity in Density Functional Theory from an Electrostatic Description of the Exchange and Correlation Potential
(American Physical Society, 2011)We propose an approach to approximate the exchange and correlation (XC) term in density functional theory. The XC potential is considered as an electrostatic potential, generated by a fictitious XC density, which is in ... -
Quantum Process Tomography of Multichromophoric Systems via Ultrafast Spectroscopy
(2011)The description of excited state dynamics in multichromophoric systems constitutes both a theoretical and experimental challenge in modern physical chemistry. An experimental protocol which can systematically characterize ... -
Relaxation and Dephasing in Open Quantum Systems Time-Dependent Density Functional Theory: Properties of Exact Functionals from an Exactly-Solvable Model System
(Elsevier, 2011)The dissipative dynamics of many-electron systems interacting with a thermal environment has remained a long-standing challenge within time-dependent density functional theory (TDDFT). Recently, the formal foundations of ... -
Simulation of Electronic Structure Hamiltonians Using Quantum Computers
(Taylor & Francis, 2011)Over the last century, a large number of physical and mathematical developments paired with rapidly advancing technology have allowed the field of quantum chemistry to advance dramatically. However, the lack of computationally ... -
Solving Quantum Ground-State Problems with Nuclear Magnetic Resonance
(Nature Publishing Group, 2011)Quantum ground-state problems are computationally hard problems for general many-body Hamiltonians; there is no classical or quantum algorithm known to be able to solve them efficiently. Nevertheless, if a trial wavefunction ... -
Theory of Excitation Broadening Using Time-Dependent Density Functional Theory for Open Quantum Systems
(2010)The Casida equations of linear response TDDFT are extended to calculate linear spectra of open quantum systems evolving according to a Markovian master equation. By mapping a many-body open quantum system onto an open, ... -
Time-Dependent Density Functional Theory of Open Quantum Systems in the Linear-Response Regime
(American Institute of Physics, 2011)Time-dependent density functional theory (TDDFT) has recently been extended to describe many-body open quantum systems evolving under nonunitary dynamics according to a quantum master equation. In the master equation ...