Physically motivated improvements of Variational Quantum Eigensolvers

Autor: Vaquero-Sabater, Nonia, Carreras, Abel, Orús, Román, Mayhall, Nicholas J., Casanova, David

Publikováno v: J. Chem. Theory Comput. 2024, 20, 5133-5144

The Adaptive Derivative-Assembled Pseudo-Trotter Variational Quantum Eigensolver (ADAPT-VQE) has emerged as a pivotal promising approach for electronic structure challenges in quantum chemistry with noisy quantum devices. Nevertheless, to surmount ex

Externí odkaz: http://arxiv.org/abs/2403.09624

Emergence of {\pi}-Magnetism in Fused Aza-Triangulenes: Symmetry and Charge Transfer Effects

Autor: Calupitan, Jan Patrick, Berdonces-Layunta, Alejandro, Aguilar-Galindo, Fernando, Vilas-Varela, Manuel, Peña, Diego, Casanova, David, Corso, Martina, de Oteyza, Dimas G., Wang, Tao

On-surface synthesis has paved the way towards the fabrication and characterization of conjugated carbon-based molecular materials that exhibit {\pi}-magnetism such as triangulenes. Aza-triangulene, a nitrogen-substituted derivative, was recently sho

Externí odkaz: http://arxiv.org/abs/2309.08492

On-Surface Synthesis and Characterization of a High-Spin Aza-[5]-Triangulene

Autor: Vilas-Varela, Manuel, Romero-Lara, Francisco, Vegliante, Alessio, Calupitan, Jan Patrick, Martínez, Adrián, Meyer, Lorenz, Uriarte-Amiano, Unai, Friedrich, Niklas, Wang, Dongfei, Koval, Natalia E., Sandoval-Salinas, María E., Casanova, David, Corso, Martina, Artacho, Emilio, Peña, Diego, Pascual, Jose Ignacio

Triangulenes are open-shell triangular graphene flakes with total spin increasing with their size. In the last years, on-surface-synthesis strategies have permitted fabricating and engineering triangulenes of various sizes and structures with atomic

Externí odkaz: http://arxiv.org/abs/2306.17164

Quantum-centric supercomputing for materials science: A perspective on challenges and future directions

Autor: Alexeev, Yuri, Amsler, Maximilian, Barroca, Marco Antonio, Bassini, Sanzio, Battelle, Torey, Camps, Daan, Casanova, David, Choi, Young Jay, Chong, Frederic T., Chung, Charles, Codella, Christopher, Córcoles, Antonio D., Cruise, James, Di Meglio, Alberto, Duran, Ivan, Eckl, Thomas, Economou, Sophia, Eidenbenz, Stephan, Elmegreen, Bruce, Fare, Clyde, Faro, Ismael, Fernández, Cristina Sanz, Ferreira, Rodrigo Neumann Barros, Fuji, Keisuke, Fuller, Bryce, Gagliardi, Laura, Galli, Giulia, Glick, Jennifer R., Gobbi, Isacco, Gokhale, Pranav, de la Puente Gonzalez, Salvador, Greiner, Johannes, Gropp, Bill, Grossi, Michele, Gull, Emanuel, Healy, Burns, Hermes, Matthew R., Huang, Benchen, Humble, Travis S., Ito, Nobuyasu, Izmaylov, Artur F., Javadi-Abhari, Ali, Jennewein, Douglas, Jha, Shantenu, Jiang, Liang, Jones, Barbara, de Jong, Wibe Albert, Jurcevic, Petar, Kirby, William, Kister, Stefan, Kitagawa, Masahiro, Klassen, Joel, Klymko, Katherine, Koh, Kwangwon, Kondo, Masaaki, Kürkçüog̃lu, Dog̃a Murat, Kurowski, Krzysztof, Laino, Teodoro, Landfield, Ryan, Leininger, Matt, Leyton-Ortega, Vicente, Li, Ang, Lin, Meifeng, Liu, Junyu, Lorente, Nicolas, Luckow, Andre, Martiel, Simon, Martin-Fernandez, Francisco, Martonosi, Margaret, Marvinney, Claire, Medina, Arcesio Castaneda, Merten, Dirk, Mezzacapo, Antonio, Michielsen, Kristel, Mitra, Abhishek, Mittal, Tushar, Moon, Kyungsun, Moore, Joel, Mostame, Sarah, Motta, Mario, Na, Young-Hye, Nam, Yunseong, Narang, Prineha, Ohnishi, Yu-ya, Ottaviani, Daniele, Otten, Matthew, Pakin, Scott, Pascuzzi, Vincent R., Pednault, Edwin, Piontek, Tomasz, Pitera, Jed, Rall, Patrick, Ravi, Gokul Subramanian, Robertson, Niall, Rossi, Matteo A.C., Rydlichowski, Piotr, Ryu, Hoon, Samsonidze, Georgy, Sato, Mitsuhisa, Saurabh, Nishant, Sharma, Vidushi, Sharma, Kunal, Shin, Soyoung, Slessman, George, Steiner, Mathias, Sitdikov, Iskandar, Suh, In-Saeng, Switzer, Eric D., Tang, Wei, Thompson, Joel, Todo, Synge, Tran, Minh C., Trenev, Dimitar, Trott, Christian, Tseng, Huan-Hsin, Tubman, Norm M., Tureci, Esin, Valiñas, David García, Vallecorsa, Sofia, Wever, Christopher, Wojciechowski, Konrad, Wu, Xiaodi, Yoo, Shinjae, Yoshioka, Nobuyuki, Yu, Victor Wen-zhe, Yunoki, Seiji, Zhuk, Sergiy, Zubarev, Dmitry

Publikováno v: In Future Generation Computer Systems November 2024 160:666-710

Not dark yet: strong light-matter coupling can accelerate singlet fission dynamics

Autor: Climent, Clàudia, Casanova, David, Feist, Johannes, García-Vidal, Francisco J.

Polaritons are unique hybrid light-matter states that offer an alternative way to manipulate chemical processes and change material properties. In this work we theoretically demonstrate that singlet fission dynamics can be accelerated under strong li

Externí odkaz: http://arxiv.org/abs/2110.02173