Search Results - "Wibe, A."

Quantum Algorithm for High Energy Physics Simulations by Nachman, Benjamin, Provasoli, Davide, de Jong, Wibe A, Bauer, Christian W

“…Simulating quantum field theories is a flagship application of quantum computing. However, calculating experimentally relevant high energy scattering…”
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Mitigating Depolarizing Noise on Quantum Computers with Noise-Estimation Circuits by Urbanek, Miroslav, Nachman, Benjamin, Pascuzzi, Vincent R, He, Andre, Bauer, Christian W, de Jong, Wibe A

“…A significant problem for current quantum computers is noise. While there are many distinct noise channels, the depolarizing noise model often appropriately…”
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Resource-Efficient Chemistry on Quantum Computers with the Variational Quantum Eigensolver and the Double Unitary Coupled-Cluster Approach by Metcalf, Mekena, Bauman, Nicholas P, Kowalski, Karol, de Jong, Wibe A

“…Applications of quantum simulation algorithms to obtain electronic energies of molecules on noisy intermediate-scale quantum (NISQ) devices require careful…”
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Chemistry on Quantum Computers with Virtual Quantum Subspace Expansion by Urbanek, Miroslav, Camps, Daan, Van Beeumen, Roel, de Jong, Wibe A

“…Simulating chemical systems on quantum computers has been limited to a few electrons in a minimal basis. We demonstrate experimentally that the virtual quantum…”
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Chelation and stabilization of berkelium in oxidation state +IV by Deblonde, Gauthier J.-P., Sturzbecher-Hoehne, Manuel, Rupert, Peter B., An, Dahlia D., Illy, Marie-Claire, Ralston, Corie Y., Brabec, Jiri, de Jong, Wibe A., Strong, Roland K., Abergel, Rebecca J.

“…Berkelium (Bk) has been predicted to be the only transplutonium element able to exhibit both + III and + IV oxidation states in solution, but evidence of a…”
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Exploring finite temperature properties of materials with quantum computers by Powers, Connor, Bassman Oftelie, Lindsay, Camps, Daan, de Jong, Wibe A.

“…Thermal properties of nanomaterials are crucial to not only improving our fundamental understanding of condensed matter systems, but also to developing novel…”
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Computing the Many-Body Green’s Function with Adaptive Variational Quantum Dynamics by Gomes, Niladri, Williams-Young, David B., de Jong, Wibe A.

“…We present a method to compute the many-body real-time Green’s function using an adaptive variational quantum dynamics simulation approach. The real-time…”
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Stochastic Formulation of the Resolution of Identity: Application to Second Order Møller–Plesset Perturbation Theory by Takeshita, Tyler Y, de Jong, Wibe A, Neuhauser, Daniel, Baer, Roi, Rabani, Eran

“…A stochastic orbital approach to the resolution of identity (RI) approximation for 4-index electron repulsion integrals (ERIs) is presented. The stochastic…”
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Simulating dirty bosons on a quantum computer by Oftelie, Lindsay Bassman, Van Beeumen, Roel, Camps, Daan, de Jong, Wibe A, Dupont, Maxime

“…Abstract Quantum computers hold the potential to unlock new discoveries in complex quantum systems by enabling the simulation of physical systems that have…”
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Optical Rotation Calculated with Time-Dependent Density Functional Theory: The OR45 Benchmark by Srebro, Monika, Govind, Niranjan, de Jong, Wibe A, Autschbach, Jochen

“…Time-dependent density functional theory (TDDFT) computations are performed for 42 organic molecules and three transition metal complexes, with experimental…”
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Computing Free Energies with Fluctuation Relations on Quantum Computers by Bassman Oftelie, Lindsay, Klymko, Katherine, Liu, Diyi, Tubman, Norm M., de Jong, Wibe A.

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Reactions of U+ with H2, D2, and HD Studied by Guided Ion Beam Tandem Mass Spectrometry and Theory by Zhang, Wen-Jing, Demireva, Maria, Kim, JungSoo, de Jong, Wibe A, Armentrout, P. B

“…The kinetic energy-dependent reactions of the atomic actinide uranium cation (U+) with H2, D2, and HD were examined by guided ion beam tandem mass…”
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The Effect of Geometry, Spin, and Orbital Optimization in Achieving Accurate, Correlated Results for Iron–Sulfur Cubanes by Mejuto-Zaera, Carlos, Tzeli, Demeter, Williams-Young, David, Tubman, Norm M, Matoušek, Mikuláš, Brabec, Jiri, Veis, Libor, Xantheas, Sotiris S, de Jong, Wibe A

“…Iron–sulfur clusters comprise an important functional motif in the catalytic centers of biological systems, capable of enabling important chemical…”
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The VENUS/NWChem software package. Tight coupling between chemical dynamics simulations and electronic structure theory by Lourderaj, Upakarasamy, Sun, Rui, Kohale, Swapnil C., Barnes, George L., de Jong, Wibe A., Windus, Theresa L., Hase, William L.

“…The interface for VENUS and NWChem, and the resulting software package for direct dynamics simulations are described. The coupling of the two codes is…”
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Indirect Dynamics in a Highly Exoergic Substitution Reaction by Mikosch, Jochen, Zhang, Jiaxu, Trippel, Sebastian, Eichhorn, Christoph, Otto, Rico, Sun, Rui, de Jong, Wibe A, Weidemüller, Matthias, Hase, William L, Wester, Roland

“…The highly exoergic nucleophilic substitution reaction F– + CH3I shows reaction dynamics strikingly different from that of substitution reactions of larger…”
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Quantum Simulation for High-Energy Physics by Bauer, Christian W., Davoudi, Zohreh, Balantekin, A. Baha, Bhattacharya, Tanmoy, Carena, Marcela, de Jong, Wibe A., Draper, Patrick, El-Khadra, Aida, Gemelke, Nate, Hanada, Masanori, Kharzeev, Dmitri, Lamm, Henry, Li, Ying-Ying, Liu, Junyu, Lukin, Mikhail, Meurice, Yannick, Monroe, Christopher, Nachman, Benjamin, Pagano, Guido, Preskill, John, Rinaldi, Enrico, Roggero, Alessandro, Santiago, David I., Savage, Martin J., Siddiqi, Irfan, Siopsis, George, Van Zanten, David, Wiebe, Nathan, Yamauchi, Yukari, Yeter-Aydeniz, Kübra, Zorzetti, Silvia

“…It is for the first time that quantum simulation for high-energy physics (HEP) is studied in the U.S. decadal particle-physics community planning, and in fact…”
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Real-Time Evolution for Ultracompact Hamiltonian Eigenstates on Quantum Hardware by Klymko, Katherine, Mejuto-Zaera, Carlos, Cotton, Stephen J., Wudarski, Filip, Urbanek, Miroslav, Hait, Diptarka, Head-Gordon, Martin, Whaley, K. Birgitta, Moussa, Jonathan, Wiebe, Nathan, de Jong, Wibe A., Tubman, Norm M.

“…In this work we present a detailed analysis of variational quantum phase estimation (VQPE), a method based on real-time evolution for ground- and excited-state…”
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Circumferential resection margin as a prognostic factor in rectal cancer by Bernstein, T. E., Endreseth, B. H., Romundstad, P., Wibe, A.

“…Background: This study examined the prognostic impact of the circumferential resection margin (CRM) in patients with rectal cancer treated by total mesorectal…”
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Strengthening of the Coordination Shell by Counter Ions in Aqueous Th4+ Solutions by Atta-Fynn, Raymond, Bylaska, Eric J, de Jong, Wibe A

“…The presence of counterions in solutions containing highly charged metal cations can trigger processes such as ion-pair formation, hydrogen bond breakages and…”
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A Direct Dynamics Trajectory Study of F- + CH3OOH Reactive Collisions Reveals a Major Non-IRC Reaction Path by López, José G, Vayner, Grigoriy, Lourderaj, Upakarasamy, Addepalli, Srirangam V, Kato, Shuji, deJong, Wibe A, Windus, Theresa L, Hase, William L

“…A direct dynamics simulation at the B3LYP/6-311+G(d,p) level of theory was used to study the F- + CH3OOH reaction dynamics. The simulations are in excellent…”
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