Zobrazeno 1 - 10
of 23
pro vyhledávání: '"Sokolov, Igor O."'
Autor:
Sokolov, Igor O., Both, Gert-Jan, Bochevarov, Art D., Dub, Pavel A., Levine, Daniel S., Brown, Christopher T., Acheche, Shaheen, Barkoutsos, Panagiotis Kl., Elfving, Vincent E.
Kohn-Sham Density Functional Theory (KS-DFT) provides the exact ground state energy and electron density of a molecule, contingent on the as-yet-unknown universal exchange-correlation (XC) functional. Recent research has demonstrated that neural netw
Externí odkaz:
http://arxiv.org/abs/2404.14258
Autor:
Dobrautz, Werner, Sokolov, Igor O., Liao, Ke, Ríos, Pablo López, Rahm, Martin, Alavi, Ali, Tavernelli, Ivano
Quantum computing is emerging as a new computational paradigm with the potential to transform several research fields, including quantum chemistry. However, current hardware limitations (including limited coherence times, gate infidelities, and limit
Externí odkaz:
http://arxiv.org/abs/2303.02007
Autor:
Miller, Daniel, Fischer, Laurin E., Levi, Kyano, Kuehnke, Eric J., Sokolov, Igor O., Barkoutsos, Panagiotis Kl., Eisert, Jens, Tavernelli, Ivano
A central building block of many quantum algorithms is the diagonalization of Pauli operators. Although it is always possible to construct a quantum circuit that simultaneously diagonalizes a given set of commuting Pauli operators, only resource-effi
Externí odkaz:
http://arxiv.org/abs/2203.03646
Transcorrelated methods provide an efficient way of partially transferring the description of electronic correlations from the ground state wavefunction directly into the underlying Hamiltonian. In particular, Dobrautz et al. [Phys. Rev. B, 99(7), 07
Externí odkaz:
http://arxiv.org/abs/2201.03049
Autor:
Sokolov, Igor O., Barkoutsos, Panagiotis Kl., Moeller, Lukas, Suchsland, Philippe, Mazzola, Guglielmo, Tavernelli, Ivano
Publikováno v:
Phys. Rev. Research 3, 013125 (2021)
Ab initio molecular dynamics (AIMD) is a powerful tool to predict properties of molecular and condensed matter systems. The quality of this procedure is based on accurate electronic structure calculations. The development of quantum processors has sh
Externí odkaz:
http://arxiv.org/abs/2008.08144
Autor:
Barkoutsos, Panagiotis Kl., Gkritsis, Fotios, Ollitrault, Pauline J., Sokolov, Igor O., Woerner, Stefan, Tavernelli, Ivano
The development of tailored materials for specific applications is an active field of research in chemistry, material science and drug discovery. The number of possible molecules that can be obtained from a set of atomic species grow exponentially wi
Externí odkaz:
http://arxiv.org/abs/2008.06449
Autor:
Sokolov, Igor O., Barkoutsos, Panagiotis Kl., Ollitrault, Pauline J., Greenberg, Donny, Rice, Julia, Pistoia, Marco, Tavernelli, Ivano
The Coupled Cluster (CC) method is used to compute the electronic correlation energy in atoms and molecules and often leads to highly accurate results. However, due to its single-reference nature, standard CC in its projected form fails to describe q
Externí odkaz:
http://arxiv.org/abs/1911.10864
Autor:
Miller, Daniel, Fischer, Laurin E., Levi, Kyano, Kuehnke, Eric J., Sokolov, Igor O., Barkoutsos, Panagiotis Kl., Eisert, Jens, Tavernelli, Ivano
Publikováno v:
NPJ Quantum Information; 11/21/2024, Vol. 10 Issue 1, p1-11, 11p
Akademický článek
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Autor:
Sokolov, Igor O., Barkoutsos, Panagiotis Kl., Ollitrault, Pauline J., Greenberg, Donny, Rice, Julia, Pistoia, Marco, Tavernelli, Ivano
Publikováno v:
Journal of Chemical Physics; 3/31/2020, Vol. 152 Issue 12, p1-17, 17p, 6 Diagrams, 3 Charts, 3 Graphs