Now showing items 1-20 of 223

    • Absence of Quantum Oscillations and Dependence on Site Energies in Electronic Excitation Transfer in the Fenna–Matthews–Olson Trimer 

      Ritschel, Gerhard; Roden, Jan; Strunz, Walter T.; Aspuru-Guzik, Alán; Eisfeld, Alexander Jurgen (American Chemical Society, 2011)
      Energy transfer in the photosynthetic Fenna–Matthews–Olson (FMO) complex of green sulfur bacteria is studied numerically taking all three subunits (monomers) of the FMO trimer and the recently found eighth bacteriochlorophyll ...
    • Accelerated Computational Discovery of High-Performance Materials for Organic Photovoltaics by Means of Cheminformatics 

      Olivares-Amaya, Roberto; Amador-Bedolla, Carlos; Hachmann, Johannes; Atahan-Evrenk, Sule; Sánchez-Carrera, Roel S.; Vogt, Leslie; Aspuru-Guzik, Alán (Royal Society of Chemistry, 2011)
      In this perspective we explore the use of strategies from drug discovery, pattern recognition, and machine learning in the context of computational materials science. We focus our discussion on the development of donor ...
    • Accelerating Correlated Quantum Chemistry Calculations Using Graphical Processing Units 

      Watson, Mark A.; Olivares-Amaya, Roberto; Edgar, Richard G.; Arias, Tomás; Aspuru-Guzik, Alán (Institute of Electrical and Electronics Engineers, 2010)
      Graphical processing units are now being used with dramatic effect to accelerate quantum chemistry calculations. However, early work exposed challenges involving memory bottlenecks and insufficient numerical precision. ...
    • Accelerating Correlated Quantum Chemistry Calculations Using Graphical Processing Units and a Mixed Precision Matrix Multiplication Library 

      Olivares-Amaya, Roberto; Watson, Mark A.; Edgar, Richard G; Vogt, Leslie Ann; Shao, Yihan; Aspuru-Guzik, Alan (American Chemical Society, 2010)
      Two new tools for the acceleration of computational chemistry codes using graphical processing units (GPUs) are presented. First, we propose a general black-box approach for the efficient GPU acceleration of matrix−matrix ...
    • Accelerating Resolution-of-the-Identity Second Order Møller-Plesset Quantum Chemistry Calculations with Graphical Processing Units 

      Vogt, Leslie Ann; Olivares-Amaya, Roberto; Kermes, Sean; Shao, Yihan; Amador-Bedolla, Carlos; Aspuru-Guzik, Alan (American Chemical Society, 2008)
      The modification of a general purpose code for quantum mechanical calculations of molecular properties (Q-Chem) to use a graphical processing unit (GPU) is reported. A 4.3x speedup of the resolution-of-the-identity ...
    • Adiabatic quantum optimization in the presence of discrete noise: Reducing the problem dimensionality 

      Mandra, Salvatore; Guerreschi, Gian Giacomo; Aspuru-Guzik, Alan (American Physical Society (APS), 2015)
      Adiabatic quantum optimization is a procedure to solve a vast class of optimization problems by slowly changing the Hamiltonian of a quantum system. The evolution time necessary for the algorithm to be successful scales ...
    • Adiabatic Quantum Simulation of Quantum Chemistry 

      Babbush, Ryan Joseph; Love, Peter; Aspuru-Guzik, Alan (Nature Publishing Group, 2014)
      We show how to apply the quantum adiabatic algorithm directly to the quantum computation of molecular properties. We describe a procedure to map electronic structure Hamiltonians to 2-body qubit Hamiltonians with a small ...
    • Adiabatic Quantum Simulators 

      Biamonte, J. D; Bergholm, V.; Whitfield, James D.; Fitzsimons, J.; Aspuru-Guzik, Alan (2011)
      In his famous 1981 talk, Feynman proposed that unlike classical computers, which would presumably experience an exponential slowdown when simulating quantum phenomena, a universal quantum simulator would not. An ideal ...
    • Advances in Ab Initio Modeling of the Many-Body Effects of Dispersion Interactions in Functional Organic Materials 

      Forsythe, Martin Blood Zwirner (2015-12-04)
      Accurate treatment of the long-range electron correlation energy, including dispersion interactions, is essential for describing the structure, dynamics, and function of a wide variety of systems. Among the most accurate ...
    • Algorithms Bridging Quantum Computation and Chemistry 

      McClean, Jarrod Ryan (2015-05-13)
      The design of new materials and chemicals derived entirely from computation has long been a goal of computational chemistry, and the governing equation whose solution would permit this dream is known. Unfortunately, the ...
    • Alkaline Benzoquinone Aqueous Flow Battery for Large-Scale Storage of Electrical Energy 

      Yang, Zhengjin; Tong, Liuchuan; Tabor, Daniel; Beh, Eugene; Goulet, Marc-Antoni; De Porcellinis, Diana; Aspuru-Guzik, Alán; Gordon, Roy; Aziz, Michael
      An aqueous flow battery based on low-cost, nonflammable, noncorrosive, and earth-abundant elements is introduced. During charging, electrons are stored in a concentrated water solution of 2,5-dihydroxy-1,4-benzoquinone, ...
    • Analytical nuclear gradients for the range-separated many-body dispersion model of noncovalent interactions 

      Blood-Forsythe, Martin; Markovich, Thomas Lee; DiStasio, Robert A.; Car, Roberto; Aspuru-Guzik, Alan (Royal Society of Chemistry (RSC), 2016)
      An accurate treatment of the long-range electron correlation energy, including van der Waals (vdW) or dispersion interactions, is essential for describing the structure, dynamics, and function of a wide variety of systems. ...
    • Anion Stabilization in Electrostatic Environments 

      Olivares-Amaya, Roberto; Stopa, Michael P; Andrade, Xavier; Watson, Mark A.; Aspuru-Guzik, Alan (American Chemical Society, 2011)
      Excess charge stabilization of molecules in metallic environments is of particular importance for fields such as molecular electronics and surface chemistry. We study the energetics of benzene and its anion between two ...
    • Anomalously Rapid Tunneling: Charge Transport across Self-Assembled Monolayers of Oligo(ethylene glycol) 

      Baghbanzadeh, Mostafa; Bowers, Carleen M.; Rappoport, Dmitrij; ?aba, Tomasz; Yuan, Li; Kang, Kyungtae; Liao, Kung-Ching; Gonidec, Mathieu; Rothemund, Philipp Josef Michael; Cyganik, Piotr; Aspuru-Guzik, Alan; Whitesides, George McClelland (American Chemical Society (ACS), 2017)
      This paper describes charge transport by tunneling across self-assembled monolayers (SAMs) of thiol-terminated derivatives of oligo(ethylene glycol) (HS(CH2CH2O)nCH3; HS(EG)nCH3); these SAMs are positioned between gold ...
    • Application of Compressed Sensing to the Simulation of Atomic Systems 

      Andrade, Xavier; Sanders, Jacob Nathan; Aspuru-Guzik, Alan (Proceedings of the National Academy of Sciences, 2012)
      Compressed sensing is a method that allows a significant reduction in the number of samples required for accurate measurements in many applications in experimental sciences and engineering. In this work, we show that ...
    • Atomistic Study of Energy Funneling in the Light-Harvesting Complex of Green Sulfur Bacteria 

      Huh, Joonsuk; Saikin, Semion K.; Brookes, Jennifer Clare; Valleau, Stephanie; Fujita, Takatoshi; Aspuru-Guzik, Alan (American Chemical Society (ACS), 2014)
      Phototrophic organisms such as plants, photosynthetic bacteria, and algae use microscopic complexes of pigment molecules to absorb sunlight. Within the light-harvesting complexes, which frequently have several functional ...
    • Atomistic Study of the Long-Lived Quantum Coherences in the Fenna-Matthews-Olson Complex 

      Shim, Sangwoo; Rebentrost, Patrick; Valleau, Stephanie; Aspuru-Guzik, Alan (Biophysical Society, 2011)
      A remarkable amount of theoretical research has been carried out to elucidate the physical origins of the recently observed long-lived quantum coherence in the electronic energy transfer process in biological photosynthetic ...
    • Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules 

      Gómez-Bombarelli, Rafael; Wei, Jennifer Nansean; Duvenaud, David; Hernández-Lobato, José Miguel; Sánchez-Lengeling, Benjamín; Sheberla, Dennis; Aguilera-Iparraguirre, Jorge; Hirzel, Timothy D.; Adams, Ryan Prescott; Aspuru-Guzik, Alan (American Chemical Society (ACS), 2018)
      We report a method to convert discrete representations of molecules to and from a multidimensional continuous representation. This model allows us to generate new molecules for efficient exploration and optimization through ...
    • A Bayesian approach to calibrating high-throughput virtual screening results and application to organic photovoltaic materials 

      Pyzer-Knapp, Edward O.; Simm, Gregor N.; Aspuru-Guzik, Alan (Royal Society of Chemistry (RSC), 2016)
      A novel approach for calibrating quantum-chemical properties determined as part of a high-throughput virtual screen to experimental analogs is presented. Information on the molecular graph is extracted through the use of ...
    • Bayesian network structure learning using quantum annealing 

      O’Gorman, B.; Babbush, Ryan Joseph; Perdomo-Ortiz, A.; Aspuru-Guzik, Alan; Smelyanskiy, V. (Springer Science + Business Media, 2015)
      We introduce a method for the problem of learning the structure of a Bayesian network using the quantum adiabatic algorithm. We do so by introducing an efficient reformulation of a standard posterior-probability scoring ...