Quantum simulation of electronic structure with a transcorrelated Hamiltonian: improved accuracy with a smaller footprint on the quantum computer

Autor: Motta, Mario, Gujarati, Tanvi P., Rice, Julia E., Kumar, Ashutosh, Masteran, Conner, Latone, Joseph A., Lee, Eunseok, Valeev, Edward F., Takeshita, Tyler Y.

Publikováno v: Phys. Chem. Chem. Phys. 22, 24270-24281 (2020)

Quantum simulations of electronic structure with a transformed Hamiltonian that includes some electron correlation effects are demonstrated. The transcorrelated Hamiltonian used in this work is efficiently constructed classically, at polynomial cost,

Externí odkaz: http://arxiv.org/abs/2006.02488

Hartree-Fock on a superconducting qubit quantum computer

Autor: Arute, Frank, Arya, Kunal, Babbush, Ryan, Bacon, Dave, Bardin, Joseph C., Barends, Rami, Boixo, Sergio, Broughton, Michael, Buckley, Bob B., Buell, David A., Burkett, Brian, Bushnell, Nicholas, Chen, Yu, Chen, Zijun, Chiaro, Benjamin, Collins, Roberto, Courtney, William, Demura, Sean, Dunsworth, Andrew, Eppens, Daniel, Farhi, Edward, Fowler, Austin, Foxen, Brooks, Gidney, Craig, Giustina, Marissa, Graff, Rob, Habegger, Steve, Harrigan, Matthew P., Ho, Alan, Hong, Sabrina, Huang, Trent, Huggins, William J., Ioffe, Lev, Isakov, Sergei V., Jeffrey, Evan, Jiang, Zhang, Jones, Cody, Kafri, Dvir, Kechedzhi, Kostyantyn, Kelly, Julian, Kim, Seon, Klimov, Paul V., Korotkov, Alexander, Kostritsa, Fedor, Landhuis, David, Laptev, Pavel, Lindmark, Mike, Lucero, Erik, Martin, Orion, Martinis, John M., McClean, Jarrod R., McEwen, Matt, Megrant, Anthony, Mi, Xiao, Mohseni, Masoud, Mruczkiewicz, Wojciech, Mutus, Josh, Naaman, Ofer, Neeley, Matthew, Neill, Charles, Neven, Hartmut, Niu, Murphy Yuezhen, O'Brien, Thomas E., Ostby, Eric, Petukhov, Andre, Putterman, Harald, Quintana, Chris, Roushan, Pedram, Rubin, Nicholas C., Sank, Daniel, Satzinger, Kevin J., Smelyanskiy, Vadim, Strain, Doug, Sung, Kevin J., Szalay, Marco, Takeshita, Tyler Y., Vainsencher, Amit, White, Theodore, Wiebe, Nathan, Yao, Z. Jamie, Yeh, Ping, Zalcman, Adam

Publikováno v: Science 369 (6507), 1084-1089, 2020

As the search continues for useful applications of noisy intermediate scale quantum devices, variational simulations of fermionic systems remain one of the most promising directions. Here, we perform a series of quantum simulations of chemistry the l

Externí odkaz: http://arxiv.org/abs/2004.04174

Quantum Chemistry Simulations of Dominant Products in Lithium-Sulfur Batteries

Autor: Rice, Julia E., Gujarati, Tanvi P., Takeshita, Tyler Y., Latone, Joe, Motta, Mario, Hintennach, Andreas, Garcia, Jeannette M.

Publikováno v: J. Chem. Phys. 154, 134115 (2021)

Quantum chemistry simulations of some industrially relevant molecules are reported, employing variational quantum algorithms for near-term quantum devices. The energies and dipole moments are calculated along the dissociation curves for lithium hydri

Externí odkaz: http://arxiv.org/abs/2001.01120

Increasing the representation accuracy of quantum simulations of chemistry without extra quantum resources

Autor: Takeshita, Tyler, Rubin, Nicholas C., Jiang, Zhang, Lee, Eunseok, Babbush, Ryan, McClean, Jarrod R.

Publikováno v: Phys. Rev. X 10, 011004 (2020)

Proposals for near-term experiments in quantum chemistry on quantum computers leverage the ability to target a subset of degrees of freedom containing the essential quantum behavior, sometimes called the active space. This approximation allows one to

Externí odkaz: http://arxiv.org/abs/1902.10679

A deterministic alternative to the full configuration interaction quantum Monte Carlo method

Autor: Tubman, Norm M., Lee, Joonho, Takeshita, Tyler Y., Head-Gordon, Martin, Whaley, K. Birgitta

Publikováno v: J. Chem. Phys. 145, 044112 (2016)

Development of exponentially scaling methods has seen great progress in tackling larger systems than previously thought possible. One such technique, full configuration interaction quantum Monte Carlo, is a useful algorithm that allows exact diagonal

Externí odkaz: http://arxiv.org/abs/1603.02686