• Corpus ID: 244527568

Efficient quantum computation of molecular forces and other energy gradients

  title={Efficient quantum computation of molecular forces and other energy gradients},
  author={Thomas E O'Brien and Michael Streif and Nicholas C Rubin and Raffaele Santagati and Yuan Su and William J. Huggins and Joshua J. Goings and Nikolaj Moll and Elica S. Kyoseva and Matthias Degroote and Christofer S. Tautermann and Joonho Lee and Dominic W. Berry and Nathan Wiebe and Ryan Babbush},
Thomas E. O’Brien, ∗ Michael Streif, † Nicholas C. Rubin, ‡ Raffaele Santagati, § Yuan Su, William J. Huggins, Joshua J. Goings, Nikolaj Moll, Elica Kyoseva, Matthias Degroote, Christofer S. Tautermann, Joonho Lee, 4 Dominic W. Berry, Nathan Wiebe, 7, ¶ and Ryan Babbush ∗∗ Google Research, Venice, CA 90291, United States Quantum Lab, Boehringer Ingelheim, 55218 Ingelheim am Rhein, Germany Boehringer Ingelheim Pharma GmbH & Co KG, Birkendorfer Strasse 65, 88397 Biberach, Germany Department of… 

Reducing the cost of energy estimation in the variational quantum eigensolver algorithm with robust amplitude estimation

Peter D. Johnson,1 Alexander A. Kunitsa,1 Jérôme F. Gonthier,1 Maxwell D. Radin,1 Corneliu Buda,2 Eric J. Doskocil,2 Clena M. Abuan,3 and Jhonathan Romero1 1Zapata Computing, Inc., 100 Federal St.,

Composite Quantum Simulations

In this paper we provide a framework for combining multiple quantum simulation methods, such as Trotter-Suzuki formulas and QDrift into a single composite channel that builds upon older coalescing

An Interface for Variational Quantum Eigensolver based Energy (VQE-E) and Force (VQE-F) Calculator to Atomic Simulation Environment (ASE)

This work has created an interface for the Variational Quantum Eigensolver based molecular Energy and molecular Force code to the Atomic Simulation Environment (ASE), and demonstrates the working of this hybrid quantum-classical interface by optimizing the geometry of water molecule using a native optimizer implemented in ASE.



Calculation of Geometrical Derivatives in Molecular Electronic Structure Theory

The analytical calculation of geometrical derivatives in molecular electronic structure theory is reviewed. The simplifications arising from the use of variational wave functions (Wigner’s 2n+l rule)

Ab initio methods in quantum chemistry

Matrix Formulated Direct MCSCF and MCSCF CI Methods The MCSCF Method Propagator Methods Analytical Derivative Methods in Quantum Chemistry Symmetry and Degeneracy in X and Density Functional Theory

Proceedings of the National Academy of Sciences, USA

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The xishacorene natural products are structurally unique apolar diterpenoids that feature a bicyclo[3.3.1] framework. These secondary metabolites likely arise from the well-studied, structurally

Proceedings of the 51st Annual ACM SIGACT Symposium on Theory of Computing

  • Computer Science
  • 2019

Quantum 4

  • 372
  • 2020

npj Quantum Information 5

  • 92
  • 2019

PRX Quantum 2

  • 030305
  • 2021

PRX Quantum 2

  • 040332
  • 2021

Nature Physics 16

  • 1050
  • 2020