Zobrazeno 1 - 10
of 94
pro vyhledávání: '"Ivanov, Aleksei"'
The decomposition of a square matrix into a sum of Pauli strings is a classical pre-processing step required to realize many quantum algorithms. Such a decomposition requires significant computational resources for large matrices. We present a new ex
Externí odkaz:
http://arxiv.org/abs/2408.06206
Autor:
Ivanov, Aleksei V., Patterson, Andrew, Bothe, Marius, Sünderhauf, Christoph, Berntson, Bjorn K., Mortensen, Jens Jørgen, Kuisma, Mikael, Campbell, Earl, Izsák, Róbert
Quantum simulation of materials is a promising application area of quantum computers. In order to realize this promise, finding ways to reduce quantum resources while maintaining the accuracy of results will be necessary. In electronic structure calc
Externí odkaz:
http://arxiv.org/abs/2408.03159
Autor:
Georges, Timothy N., Bothe, Marius, Sünderhauf, Christoph, Berntson, Bjorn K., Izsák, Róbert, Ivanov, Aleksei V.
Quantum computation of the energy of molecules and materials is one of the most promising applications of fault-tolerant quantum computers. However, practical applications require algorithms with reduced resource requirements. Previous work has mainl
Externí odkaz:
http://arxiv.org/abs/2408.03145
Autor:
Mortensen, Jens Jørgen, Larsen, Ask Hjorth, Kuisma, Mikael, Ivanov, Aleksei V., Taghizadeh, Alireza, Peterson, Andrew, Haldar, Anubhab, Dohn, Asmus Ougaard, Schäfer, Christian, Jónsson, Elvar Örn, Hermes, Eric D., Nilsson, Fredrik Andreas, Kastlunger, Georg, Levi, Gianluca, Jónsson, Hannes, Häkkinen, Hannu, Fojt, Jakub, Kangsabanik, Jiban, Sødequist, Joachim, Lehtomäki, Jouko, Heske, Julian, Enkovaara, Jussi, Winther, Kirsten Trøstrup, Dulak, Marcin, Melander, Marko M., Ovesen, Martin, Louhivuori, Martti, Walter, Michael, Gjerding, Morten, Lopez-Acevedo, Olga, Erhart, Paul, Warmbier, Robert, Würdemann, Rolf, Kaappa, Sami, Latini, Simone, Boland, Tara Maria, Bligaard, Thomas, Skovhus, Thorbjørn, Susi, Toma, Maxson, Tristan, Rossi, Tuomas, Chen, Xi, Schmerwitz, Yorick Leonard A., Schiøtz, Jakob, Olsen, Thomas, Jacobsen, Karsten Wedel, Thygesen, Kristian Sommer
Publikováno v:
Journal of Chemical Physics 160, 092503 (2024)
We review the GPAW open-source Python package for electronic structure calculations. GPAW is based on the projector-augmented wave method and can solve the self-consistent density functional theory (DFT) equations using three different wave-function
Externí odkaz:
http://arxiv.org/abs/2310.14776
Publikováno v:
SciPost Phys. 15 (2023) 009
Elucidation of the mechanism for optical spin initialization of point defects in solids in the context of quantum applications requires an accurate description of the excited electronic states involved. While variational density functional calculatio
Externí odkaz:
http://arxiv.org/abs/2303.03838
In this perspective, the various measures of electron correlation used in wavefunction theory, density functional theory and quantum information theory are briefly reviewed. We then focus on a more traditional metric based on dominant weights in the
Externí odkaz:
http://arxiv.org/abs/2301.12807
Autor:
Ivanov, Aleksei V., Sünderhauf, Christoph, Holzmann, Nicole, Ellaby, Tom, Kerber, Rachel N., Jones, Glenn, Camps, Joan
Publikováno v:
Phys. Rev. Research 5 (2023) 013200
In this work, we present a quantum algorithm for ground-state energy calculations of periodic solids on error-corrected quantum computers. The algorithm is based on the sparse qubitization approach in second quantization and developed for Bloch and W
Externí odkaz:
http://arxiv.org/abs/2210.02403
Autor:
Belyaev, Sergey, Resnina, Natalia, Bazlov, Andrey, Sibirev, Aleksei, Ponikarova, Irina, Ivanov, Aleksei, Bikbaev, Rashid, Trofimova, Marina, Glukhov, Maxim, Orlov, Vladimir, Gunderov, Dmitry, Kalganov, Vladimir, Strochko, Ilia
Publikováno v:
In Materials Today Communications January 2025 42
Autor:
Schmerwitz, Yorick L. A., Ivanov, Aleksei V., Jónsson, Elvar Ö., Jónsson, Hannes, Levi, Gianluca
Publikováno v:
J. Phys. Chem. Lett. 2022, 13, 18, 3990-3999
Theoretical studies of photochemical processes require a description of the energy surfaces of excited electronic states, especially near degeneracies, where transitions between states are most likely. Systems relevant to photochemical applications a
Externí odkaz:
http://arxiv.org/abs/2203.07197
Autor:
Trepte, Kai, Schwalbe, Sebastian, Liebing, Simon, Schulze, Wanja T., Kortus, Jens, Myneni, Hemanadhan, Ivanov, Aleksei V., Lehtola, Susi
Publikováno v:
J. Chem. Phys. 155, 224109 (2021)
Fermi--L\"owdin orbitals (FLO) are a special set of localized orbitals, which have become commonly used in combination with the Perdew--Zunger self-interaction correction (SIC) in the FLO-SIC method. The FLOs are obtained for a set of occupied orbita
Externí odkaz:
http://arxiv.org/abs/2109.08199