Publications (98)
Characterization and quantification of the role of coherence in ultrafast quantum biological experiments using quantum master equations, atomistic simulations, and quantum process tomography
Patrick Rebentrost, Sangwoo Shim, Joel Yuen-Zhou +1
Linear-algebraic bath transformation for simulating complex open quantum systems
Joonsuk Huh, Sarah Mostame, Takatoshi Fujita +2
Digital Quantum Simulation of the Statistical Mechanics of a Frustrated Magnet
Jingfu Zhang, Man-Hong Yung, Raymond Laflamme +2
The theory of variational hybrid quantum-classical algorithms
Jarrod R. McClean, Jonathan Romero, Ryan Babbush +1
More accurate and efficient bath spectral densities from super-resolution
Thomas Markovich, Samuel M. Blau, John Parkhill +4
Probing biological light-harvesting phenomena by optical cavities
Filippo Caruso, Semion K. Saikin, Enrique Solano +3
Topologically protected excitons in porphyrin thin films
Joel Yuen-Zhou, Semion S. Saikin, Norman Y. Yao +1
Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems
Xavier Andrade, David A. Strubbe, Umberto De Giovannini +13
A Quantum-Quantum Metropolis Algorithm
Man-Hong Yung, Alán Aspuru-Guzik
Positivity in the presence of initial system-environment correlation
Kavan Modi, César A. RodrÃguez-Rosario, Alán Aspuru-Guzik
Environment-Assisted Quantum Transport
Patrick Rebentrost, Masoud Mohseni, Ivan Kassal +2
Construction of Energy Functions for Lattice Heteropolymer Models: A Case Study in Constraint Satisfaction Programming and Adiabatic Quantum Optimization
Ryan Babbush, Alejandro Perdomo-Ortiz, Bryan O'Gorman +2
Coherent exciton dynamics in supramolecular light-harvesting nanotubes revealed by ultrafast quantum process tomography
Joel Yuen-Zhou, Dylan H. Arias, Dorthe M. Eisele +5
Scaling and localization lengths of a topologically disordered system
Jacob J. Krich, Alán Aspuru-Guzik
Quantum Simulation with a Boson Sampling Circuit
Diego G. Olivares, Borja Peropadre, Alán Aspuru-Guzik +1
Analytical nuclear gradients for the range-separated many-body dispersion model of noncovalent interactions
Martin A. Blood-Forsythe, Thomas Markovich, Robert A. DiStasio +2
Convolutional Networks on Graphs for Learning Molecular Fingerprints
David Duvenaud, Dougal Maclaurin, Jorge Aguilera-Iparraguirre +4
Optical Spectra of p-Doped PEDOT Nano-Aggregates Provide Insight into the Material Disorder
David Gelbwaser-Klimovsky, Semion K. Saikin, Randall H. Goldsmith +1
Exciton transport in thin-film cyanine dye J-aggregates
Stéphanie Valleau, Semion K. Saikin, Man-Hong Yung +1
Microwave Boson Sampling
Borja Peropadre, Gian Giacomo Guerreschi, Joonsuk Huh +1
Error Sensitivity to Environmental Noise in Quantum Circuits for Chemical State Preparation
Nicolas P. D. Sawaya, Mikhail Smelyanskiy, Jarrod R. McClean +1
Polaritons in Living Systems: Modifying Energy Landscapes in Photosynthetic Organisms Using a Photonic Structure
David M Coles, Lucas C Flatten, Thomas Sydney +8
qHiPSTER: The Quantum High Performance Software Testing Environment
Mikhail Smelyanskiy, Nicolas P. D. Sawaya, Alán Aspuru-Guzik
Quantum Algorithm for Molecular Properties and Geometry Optimization
Ivan Kassal, Alán Aspuru-Guzik
Parallel and Distributed Thompson Sampling for Large-scale Accelerated Exploration of Chemical Space
José Miguel Hernández-Lobato, James Requeima, Edward O. Pyzer-Knapp +1
Quantum Information and Computation for Chemistry
Jonathan Olson, Yudong Cao, Jonathan Romero +7
Calibration of the Many-Body Dispersion Range-Separation Parameter
Thomas Markovich, Martin A. Blood-Forsythe, Dmitrij Rappoport +2
Simulation of Classical Thermal States on a Quantum Computer: A Transfer Matrix Approach
Man-Hong Yung, Daniel Nagaj, James D. Whitfield +1
Boson Sampling for Molecular Vibronic Spectra
Joonsuk Huh, Gian Giacomo Guerreschi, Borja Peropadre +2
Simulating chemistry using quantum computers
Ivan Kassal, James D. Whitfield, Alejandro Perdomo-Ortiz +2
First-Principles Semiclassical Initial Value Representation Molecular Dynamics
Michele Ceotto, Sule Atahan, Sangwoo Shim +2
Relaxation and dephasing in open quantum systems time-dependent density functional theory: Properties of exact functionals from an exactly-solvable model system
David G. Tempel, Alán Aspuru-Guzik
Strongly coupled quantum heat machines
David Gelbwaser-Klimovsky, Alán Aspuru-Guzik
Machine Learning for Quantum Dynamics: Deep Learning of Excitation Energy Transfer Properties
Florian Häse, Christoph Kreisbeck, Alán Aspuru-Guzik
Engineering directed excitonic energy transfer
Alejandro Perdomo, Leslie Vogt, Ali Najmaie +1
Atomistic study of energy funneling in the light-harvesting complex of green sulfur bacteria
Joonsuk Huh, Semion K. Saikin, Jennifer C. Brookes +3
Demon-like Algorithmic Quantum Cooling and its Realization with Quantum Optics
Jin-Shi Xu, Man-Hong Yung, Xiao-Ye Xu +5
Modified-scaled hierarchical equation of motion approach for the study of quantum coherence in photosynthetic complexes
Jing Zhu, Sabre Kais, Patrick Rebentrost +1
Quantum Simulation of Helium Hydride in a Solid-State Spin Register
Ya Wang, Florian Dolde, Jacob Biamonte +8
Feynman's clock, a new variational principle, and parallel-in-time quantum dynamics
Jarrod R. McClean, John A. Parkhill, Alán Aspuru-Guzik
Simulating chemistry efficiently on fault-tolerant quantum computers
N. Cody Jones, James D. Whitfield, Peter L. McMahon +4
A witness for coherent electronic oscillations in ultrafast spectroscopy
Joel Yuen-Zhou, Jacob J. Krich, Alán Aspuru-Guzik
Exploiting locality in quantum computation for quantum chemistry
Jarrod R. McClean, Ryan Babbush, Peter J. Love +1
MultiDK: A Multiple Descriptor Multiple Kernel Approach for Molecular Discovery and Its Application to The Discovery of Organic Flow Battery Electrolytes
Sung-Jin Kim, Adrián Jinich, Alán Aspuru-Guzik
Quantum process tomography of molecular dimers from two-dimensional electronic spectroscopy I: General theory and application to homodimers
Joel Yuen-Zhou, Alán Aspuru-Guzik
On the construction of model Hamiltonians for adiabatic quantum computation and its application to finding low energy conformations of lattice protein models
Alejandro Perdomo, Colin Truncik, Ivan Tubert-Brohman +2
Practical Witness for Electronic Coherences
Allan S. Johnson, Joel Yuen-Zhou, Alán Aspuru-Guzik +1
Exciton-phonon information flow in the energy transfer process of photosynthetic complexes
Patrick Rebentrost, Alán Aspuru-Guzik
Neural networks for the prediction organic chemistry reactions
Jennifer N. Wei, David Duvenaud, Alán Aspuru-Guzik
Chemical Basis of Trotter-Suzuki Errors in Quantum Chemistry Simulation
Ryan Babbush, Jarrod McClean, Dave Wecker +2
Quantum Monte Carlo methods for the solution of the Schroedinger equation for molecular systems
Alán Aspuru-Guzik, William A. Lester
Environment-assisted quantum transport in ordered systems
Ivan Kassal, Alán Aspuru-Guzik
Multipartite Quantum Entanglement Evolution in Photosynthetic Complexes
Jing Zhu, Sabre Kais, Alán Aspuru-Guzik +3
Absence of selection for quantum coherence in the Fenna-Matthews-Olson complex: a combined evolutionary and excitonic study
Stéphanie Valleau, Romain A. Studer, Florian Häse +5
Time-Dependent Density Functional Theory for Open Quantum Systems with Unitary Propagation
Joel Yuen-Zhou, David G. Tempel, César RodrÃguez-Rosario +1
Efficient Quantum Circuits for Diagonal Unitaries Without Ancillas
Jonathan Welch, Daniel Greenbaum, Sarah Mostame +1
Time-Dependent Density Functional Theory of Open Quantum Systems in the Linear-Response Regime
David G. Tempel, Mark A. Watson, Roberto Olivares-Amaya +1
Simulation of Electronic Structure Hamiltonians Using Quantum Computers
James D. Whitfield, Jacob Biamonte, Alán Aspuru-Guzik
Towards Quantum Chemistry on a Quantum Computer
Benjamin P. Lanyon, James D. Whitfield, Geoff G. Gillet +9
Simulated Quantum Computation of Molecular Energies
Alán Aspuru-Guzik, Anthony D. Dutoi, Peter J. Love +1
A sparse-sampling approach for the fast computation of matrices: application to molecular vibrations
Jacob N. Sanders, Xavier Andrade, Alán Aspuru-Guzik
Faster than Classical Quantum Algorithm for dense Formulas of Exact Satisfiability and Occupation Problems
Salvatore MandrÃ, Gian Giacomo Guerreschi, Alán Aspuru-Guzik
Adiabatic quantum optimization in presence of discrete noise: Reducing the problem dimensionality
Salvatore MandrÃ, Gian Giacomo Guerreschi, Alán Aspuru-Guzik
Introduction to Quantum Algorithms for Physics and Chemistry
Man-Hong Yung, James D. Whitfield, Sergio Boixo +2
Observation of topologically protected bound states in a one dimensional photonic system
Takuya Kitagawa, Matthew A. Broome, Alessandro Fedrizzi +6
Resource Efficient Gadgets for Compiling Adiabatic Quantum Optimization Problems
Ryan Babbush, Bryan O'Gorman, Alán Aspuru-Guzik
Unification of witnessing initial system-environment correlations and witnessing non-Markovianity
César A. RodrÃguez-Rosario, Kavan Modi, Laura Mazzola +1
Role of quantum coherence in chromophoric energy transport
Patrick Rebentrost, Masoud Mohseni, Alán Aspuru-Guzik
Preparation of many-body states for quantum simulation
Nicholas J. Ward, Ivan Kassal, Alán Aspuru-Guzik
On thermodynamic inconsistencies in several photosynthetic and solar cell models and how to fix them
David Gelbwaser-Klimovsky, Alán Aspuru-Guzik
Clock Quantum Monte Carlo: an imaginary-time method for real-time quantum dynamics
Jarrod R. McClean, Alán Aspuru-Guzik
Conformation of self-assembled porphyrin dimers in liposome vesicles by phase-modulation 2D fluorescence spectroscopy
Geoffrey A. Lott, Alejandro Perdomo-Ortiz, James K. Utterback +3
Nonradiative lifetimes in intermediate band materials - absence of lifetime recovery
Jacob J. Krich, Bertrand I. Halperin, Alán Aspuru-Guzik
Finding low-energy conformations of lattice protein models by quantum annealing
Alejandro Perdomo-Ortiz, Neil Dickson, Marshall Drew-Brook +2
On the alternatives for bath correlators and spectral densities from mixed quantum-classical simulations
Stéphanie Valleau, Alex Eisfeld, Alán Aspuru-Guzik
Path integral Monte Carlo with importance sampling for excitons interacting with an arbitrary phonon bath
Sangwoo Shim, Alán Aspuru-Guzik
Solving systems of linear equations on a quantum computer
Stefanie Barz, Ivan Kassal, Martin Ringbauer +4
Real-space density functional theory on graphical processing units: computational approach and comparison to Gaussian basis set methods
Xavier Andrade, Alán Aspuru-Guzik
Solving Quantum Ground-State Problems with Nuclear Magnetic Resonance
Zhaokai Li, Man-Hong Yung, Hongwei Chen +5
Efficiency of energy funneling in the photosystem II supercomplex of higher plants
Christoph Kreisbeck, Alán Aspuru-Guzik
Thermodynamics of quantum coherence
César A. RodrÃguez-Rosario, Thomas Frauenheim, Alán Aspuru-Guzik
Quantum stochastic walks: A generalization of classical random walks and quantum walks
César A. RodrÃguez-Rosario, James D. Whitfield, Alán Aspuru-Guzik
Polynomial-time quantum algorithm for the simulation of chemical dynamics
Ivan Kassal, Stephen P. Jordan, Peter J. Love +2
Environment-Assisted Quantum Walks in Photosynthetic Energy Transfer
Masoud Mohseni, Patrick Rebentrost, Seth Lloyd +1
Machine Learning Exciton Dynamics
Florian Häse, Stéphanie Valleau, Edward Pyzer-Knapp +1
Compact wavefunctions from compressed imaginary time evolution
Jarrod R. McClean, Alán Aspuru-Guzik
Quantum simulator of an open quantum system using superconducting qubits: exciton transport in photosynthetic complexes
Sarah Mostame, Patrick Rebentrost, Alexander Eisfeld +3
Force-Field Functor Theory: Classical Force-Fields which Reproduce Equilibrium Quantum Distributions
Ryan Babbush, John Parkhill, Alán Aspuru-Guzik
QVECTOR: an algorithm for device-tailored quantum error correction
Peter D. Johnson, Jonathan Romero, Jonathan Olson +2
Exponentially more precise quantum simulation of fermions I: Quantum chemistry in second quantization
Ryan Babbush, Dominic W. Berry, Ian D. Kivlichan +3
Adiabatic Quantum Simulation of Quantum Chemistry
Ryan Babbush, Peter J. Love, Alán Aspuru-Guzik
A study of heuristic guesses for adiabatic quantum computation
Alejandro Perdomo, Salvador E. Venegas-Andraca, Alán Aspuru-Guzik
Quantum State and Process Tomography of Energy Transfer Systems via Ultrafast Spectroscopy
Joel Yuen-Zhou, Jacob J. Krich, Masoud Mohseni +1
Linear Assignment Maps for Correlated System-Environment States
César A. RodrÃguez-Rosario, Kavan Modi, Alán Aspuru-Guzik
A variational eigenvalue solver on a quantum processor
Alberto Peruzzo, Jarrod McClean, Peter Shadbolt +5
Quantum nonlinear optics with polar J-aggregates in microcavities
Felipe Herrera, Borja Peropadre, Leonardo A. Pachon +2
Photonics meets excitonics: natural and artificial molecular aggregates
Semion K. Saikin, Alexander Eisfeld, Stéphanie Valleau +1
Prediction of the derivative discontinuity in density functional theory from an electrostatic description of the exchange and correlation potential
Xavier Andrade, Alán Aspuru-Guzik