Zobrazeno 1 - 10
of 55
pro vyhledávání: '"Kunitsa, Alexander"'
Autor:
Bellonzi, Nicole, Kunitsa, Alexander, Cantin, Joshua T., Campos-Gonzalez-Angulo, Jorge A., Radin, Maxwell D., Zhou, Yanbing, Johnson, Peter D., Martínez-Martínez, Luis A., Jangrouei, Mohammad Reza, Brahmachari, Aritra Sankar, Wang, Linjun, Patel, Smik, Kodrycka, Monika, Loaiza, Ignacio, Lang, Robert A., Aspuru-Guzik, Alán, Izmaylov, Artur F., Fontalvo, Jhonathan Romero, Cao, Yudong
The industrial manufacturing of chemicals consumes a significant amount of energy and raw materials. In principle, the development of new catalysts could greatly improve the efficiency of chemical production. However, the discovery of viable catalyst
Externí odkaz:
http://arxiv.org/abs/2406.06335
One promising field of quantum computation is the simulation of quantum systems, and specifically, the task of ground state energy estimation (GSEE). Ground state preparation (GSP) is a crucial component in GSEE algorithms, and classical methods like
Externí odkaz:
http://arxiv.org/abs/2401.05306
Publikováno v:
J. Phys. Chem. A 127 (2023) 9684
We report computations of the vertical ionization potentials within the $GW$ approximation of the near-complete series of first-row transition metal (V-Cu) aqua ions in their most common oxidation states, i.e. V$^{3+}$, Cr$^{3+}$, Cr$^{2+}$, Mn$^{2+}
Externí odkaz:
http://arxiv.org/abs/2304.03381
Publikováno v:
Phys. Rev. A 108, 022422 (2023)
Determining the properties of molecules and materials is one of the premier applications of quantum computing. A major question in the field is: how might we use imperfect near-term quantum computers to solve problems of practical value? We propose a
Externí odkaz:
http://arxiv.org/abs/2206.09881
The $GW$ approximation has been recently gaining popularity among the method for simulating molecular core-level X-ray photoemission spectra. Traditionally, $GW$ core-level binding energies have been computed using either the cc-pV$n$Z or def2-$n$ZVP
Externí odkaz:
http://arxiv.org/abs/2203.10169
Autor:
Johnson, Peter D., Kunitsa, Alexander A., Gonthier, Jérôme F., Radin, Maxwell D., Buda, Corneliu, Doskocil, Eric J., Abuan, Clena M., Romero, Jhonathan
Quantum chemistry and materials is one of the most promising applications of quantum computing. Yet much work is still to be done in matching industry-relevant problems in these areas with quantum algorithms that can solve them. Most previous efforts
Externí odkaz:
http://arxiv.org/abs/2203.07275
We present a scalable implementation of the $GW$ approximation using Gaussian atomic orbitals to study the valence and core ionization spectroscopies of molecules. The implementation of the standard spectral decomposition approach to the screened Cou
Externí odkaz:
http://arxiv.org/abs/2107.10423
Autor:
Sauvage, Frederic, Sim, Sukin, Kunitsa, Alexander A., Simon, William A., Mauri, Marta, Perdomo-Ortiz, Alejandro
When compared to fault-tolerant quantum computational strategies, variational quantum algorithms stand as one of the candidates with the potential of achieving quantum advantage for real-world applications in the near term. However, the optimization
Externí odkaz:
http://arxiv.org/abs/2103.08572
Publikováno v:
Quantum Sci. Technol. 6 (2021) 025019
Variational hybrid quantum-classical algorithms are powerful tools to maximize the use of Noisy Intermediate Scale Quantum devices. While past studies have developed powerful and expressive ansatze, their near-term applications have been limited by t
Externí odkaz:
http://arxiv.org/abs/2010.00629
Autoionizing electronic states are common intermediates in processes initiated by electron impact or high-energy radiation. These states belong to the continuous spectrum of the Hamiltonian, and as such cannot be treated with methods developed for bo
Externí odkaz:
http://arxiv.org/abs/1906.11390