Zobrazeno 1 - 10
of 611
pro vyhledávání: '"Piquemal, Jean‐Philip"'
Autor:
Haidar, Mohammad, Adjoua, Olivier, Baddredine, Siwar, Peruzzo, Alberto, Piquemal, Jean-Philip
Due to their non-iterative nature, fixed Unitary Coupled-Cluster (UCC) ans\"atze are attractive for performing quantum chemistry Variational Quantum Eigensolver (VQE) computations as they avoid pre-circuit measurements on a quantum computer. However,
Externí odkaz:
http://arxiv.org/abs/2408.14289
Autor:
Amaro, Rommie, Åqvist, Johan, Bahar, Ivet, Battistini, Federica, Bellaiche, Adam, Beltran, Daniel, Biggin, Philip C., Bonomi, Massimiliano, Bowman, Gregory R., Bryce, Richard, Bussi, Giovanni, Carloni, Paolo, Case, David, Cavalli, Andrea, Chang, Chie-En A., Cheatham III, Thomas E., Cheung, Margaret S., Chipot, Cris, Chong, Lillian T., Choudhary, Preeti, Cisneros, Gerardo Andres, Clementi, Cecilia, Collepardo-Guevara, Rosana, Coveney, Peter, Covino, Roberto, Crawford, T. Daniel, Peraro, Matteo Dal, de Groot, Bert, Delemotte, Lucie, De Vivo, Marco, Essex, Jonathan, Fraternali, Franca, Gao, Jiali, Gelpí, Josep Lluís, Gervasio, Francesco Luigi, Gonzalez-Nilo, Fernando Danilo, Grubmüller, Helmut, Guenza, Marina, Guzman, Horacio V., Harris, Sarah, Head-Gordon, Teresa, Hernandez, Rigoberto, Hospital, Adam, Huang, Niu, Huang, Xuhui, Hummer, Gerhard, Iglesias-Fernández, Javier, Jensen, Jan H., Jha, Shantenu, Jiao, Wanting, Jorgensen, William L., Kamerlin, Shina Caroline Lynn, Khalid, Syma, Laughton, Charles, Levitt, Michael, Limongelli, Vittorio, Lindahl, Erik, Lindorff-Larsen, Kresten, Loverde, Sharon, Lundborg, Magnus, Luo, Yun Lyna, Luque, Francisco Javier, Lynch, Charlotte I., MacKerell, Alexander, Magistrato, Alessandra, Marrink, Siewert J., Martin, Hugh, McCammon, J. Andrew, Merz, Kenneth, Moliner, Vicent, Mulholland, Adrian, Murad, Sohail, Naganathan, Athi N., Nangia, Shikha, Noe, Frank, Noy, Agnes, Oláh, Julianna, O'Mara, Megan, Ondrechen, Mary Jo, Onuchic, José N., Onufriev, Alexey, Osuna, Silvia, Panchenko, Anna R., Pantano, Sergio, Parish, Carol, Parrinello, Michele, Perez, Alberto, Perez-Acle, Tomas, Perilla, Juan R., Pettitt, B. Montgomery, Pietropalo, Adriana, Piquemal, Jean-Philip, Poma, Adolfo, Praprotnik, Matej, Ramos, Maria J., Ren, Pengyu, Reuter, Nathalie, Roitberg, Adrian, Rosta, Edina, Rovira, Carme, Roux, Benoit, Röthlisberger, Ursula, Sanbonmatsu, Karissa Y., Schlick, Tamar, Shaytan, Alexey K., Simmerling, Carlos, Smith, Jeremy C., Sugita, Yuji, Świderek, Katarzyna, Taiji, Makoto, Tao, Peng, Tikhonova, Irina G., Tirado-Rives, Julian, Tunón, Inaki, Van Der Kamp, Marc W., Van der Spoel, David, Velankar, Sameer, Voth, Gregory A., Wade, Rebecca, Warshel, Ariel, Welborn, Valerie Vaissier, Wetmore, Stacey, Wong, Chung F., Yang, Lee-Wei, Zacharias, Martin, Orozco, Modesto
This letter illustrates the opinion of the molecular dynamics (MD) community on the need to adopt a new FAIR paradigm for the use of molecular simulations. It highlights the necessity of a collaborative effort to create, establish, and sustain a data
Externí odkaz:
http://arxiv.org/abs/2407.16584
Autor:
Traore, Diata, Adjoua, Olivier, Feniou, César, Lygatsika, Ioanna-Maria, Maday, Yvon, Posenitskiy, Evgeny, Hammernik, Kerstin, Peruzzo, Alberto, Toulouse, Julien, Giner, Emmanuel, Piquemal, Jean-Philip
Publikováno v:
Communications Chemistry, 2024, 7, 269
Using GPU-accelerated state-vector emulation, we propose to embed a quantum computing ansatz into density-functional theory via density-based basis-set corrections (DBBSC) to obtain quantitative quantum-chemistry results on molecules that would other
Externí odkaz:
http://arxiv.org/abs/2405.11567
Publikováno v:
Journal of Chemical Physics, 2024, 161, 042502
Neural network interatomic potentials (NNPs) have recently proven to be powerful tools to accurately model complex molecular systems while bypassing the high numerical cost of ab-initio molecular dynamics simulations. In recent years, numerous advanc
Externí odkaz:
http://arxiv.org/abs/2405.01491
Autor:
Claudon, Baptiste, Zylberman, Julien, Feniou, César, Debbasch, Fabrice, Peruzzo, Alberto, Piquemal, Jean-Philip
Publikováno v:
Nat. Commun., 2024, 15, 5886
Controlled operations are fundamental building blocks of quantum algorithms. Decomposing $n$-control-NOT gates ($C^n(X)$) into arbitrary single-qubit and CNOT gates, is a crucial but non-trivial task. This study introduces $C^n(X)$ circuits outperfor
Externí odkaz:
http://arxiv.org/abs/2312.13206
Autor:
D'Arcangelo, Mauro, Loco, Daniele, team, Fresnel, Gouraud, Nicolaï, Angebault, Stanislas, Sueiro, Jules, Monmarché, Pierre, Forêt, Jérôme, Henry, Louis-Paul, Henriet, Loïc, Piquemal, Jean-Philip
Publikováno v:
Physical Review Research, 2024, 6, 043020
We introduce quantum algorithms able to sample equilibrium water solvent molecules configurations within proteins thanks to analog quantum computing. To do so, we combine a quantum placement strategy to the 3D Reference Interaction Site Model (3D-RIS
Externí odkaz:
http://arxiv.org/abs/2309.12129
The self-assembled monolayers of alkane thiolates on Ag (111) surfaces and nanoparticles are studied using molecular dynamics. Reactive force fields allow simulations of very large systems such as nanoparticles of 10 nm. Stable (sqrt(7) X sqrt(7))R19
Externí odkaz:
http://arxiv.org/abs/2307.10858
Autor:
Lagardère, Louis, Maurin, Lise, Adjoua, Olivier, Hage, Krystel El, Monmarché, Pierre, Piquemal, Jean-Philip, Hénin, Jérôme
Publikováno v:
Journal of Chemical Theory and Computation 20 (2024) 4481-4498
We introduce an efficient and robust method to compute alchemical free energy differences, resulting from the application of multiple walker Adaptive Biasing Force (ABF) in conjunction with strongly damped Langevin $\lambda$-dynamics. Unbiased alchem
Externí odkaz:
http://arxiv.org/abs/2307.08006
Publikováno v:
J. Chem. Phys. 159, 154109 (2023)
We derive and implement an alternative formulation of the Stochastic Lanczos algorithm to be employed in connection with the Many-Body Dispersion model (MBD). Indeed, this formulation, which is only possible due to the Stochastic Lanczos' reliance on
Externí odkaz:
http://arxiv.org/abs/2307.02278
Autor:
Feniou, César, Claudon, Baptiste, Hassan, Muhammad, Courtat, Axel, Adjoua, Olivier, Maday, Yvon, Piquemal, Jean-Philip
Hybrid quantum-classical adaptive Variational Quantum Eigensolvers (VQE) already hold the potential to outperform classical computing for simulating quantum many-body systems. However, their practical implementation on current quantum processing unit
Externí odkaz:
http://arxiv.org/abs/2306.17159