Zobrazeno 1 - 10 of 2 131 pro vyhledávání: '"Piris P"'
1
Report
Advancing Natural Orbital Functional Calculations Through Deep Learning-Inspired Techniques for Large-Scale Strongly Correlated Electron Systems
Autor: Lew-Yee, Juan Felipe Huan, del Campo, Jorge M., Piris, Mario
Natural orbital functional (NOF) theory offers a promising approach for studying strongly correlated systems at an affordable computational cost, with an accuracy comparable to highly demanding wavefunction-based methods. However, its widespread adop
Externí odkaz: http://arxiv.org/abs/2411.18493
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2
Report
Softmax parameterization of the occupation numbers for natural orbital functionals based on electron pairing approaches
Autor: Franco, L., Bonfil-Rivera, I. A., Lew-Yee, J. F. Huan, Piris, M., del Campo, J. M., Vargas-Hernández, R. A.
Publikováno v: J. Chem. Phys. 160, 244107 (2024)
Within the framework of natural orbital functional theory, having a convenient representation of the occupation numbers and orbitals becomes critical for the computational performance of the calculations. Recognizing this, we propose an innovative pa
Externí odkaz: http://arxiv.org/abs/2403.09463
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3
Report
Assessing the Global Natural Orbital Functional Approximation on Model Systems with Strong Correlation
Autor: Mitxelena, Ion, Piris, Mario
In the past decade, natural orbital functional (NOF) approximations have emerged as prominent tools for characterizing electron correlation. Despite their effectiveness, these approaches, which rely on natural orbitals and their associated occupation
Externí odkaz: http://arxiv.org/abs/2403.03554
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4
Report
LISA Definition Study Report
Autor: Colpi, Monica, Danzmann, Karsten, Hewitson, Martin, Holley-Bockelmann, Kelly, Jetzer, Philippe, Nelemans, Gijs, Petiteau, Antoine, Shoemaker, David, Sopuerta, Carlos, Stebbins, Robin, Tanvir, Nial, Ward, Henry, Weber, William Joseph, Thorpe, Ira, Daurskikh, Anna, Deep, Atul, Núñez, Ignacio Fernández, Marirrodriga, César García, Gehler, Martin, Halain, Jean-Philippe, Jennrich, Oliver, Lammers, Uwe, Larrañaga, Jonan, Lieser, Maike, Lützgendorf, Nora, Martens, Waldemar, Mondin, Linda, Niño, Ana Piris, Amaro-Seoane, Pau, Sedda, Manuel Arca, Auclair, Pierre, Babak, Stanislav, Baghi, Quentin, Baibhav, Vishal, Baker, Tessa, Bayle, Jean-Baptiste, Berry, Christopher, Berti, Emanuele, Boileau, Guillaume, Bonetti, Matteo, Brito, Richard, Buscicchio, Riccardo, Calcagni, Gianluca, Capelo, Pedro R., Caprini, Chiara, Caputo, Andrea, Castelli, Eleonora, Chen, Hsin-Yu, Chen, Xian, Chua, Alvin, Davies, Gareth, Derdzinski, Andrea, Domcke, Valerie Fiona, Doneva, Daniela, Dvorkin, Irna, Ezquiaga, Jose María, Gair, Jonathan, Haiman, Zoltan, Harry, Ian, Hartwig, Olaf, Hees, Aurelien, Heffernan, Anna, Husa, Sascha, Izquierdo, David, Karnesis, Nikolaos, Klein, Antoine, Korol, Valeriya, Korsakova, Natalia, Kupfer, Thomas, Laghi, Danny, Lamberts, Astrid, Larson, Shane, Jeune, Maude Le, Lewicki, Marek, Littenberg, Tyson, Madge, Eric, Mangiagli, Alberto, Marsat, Sylvain, Vilchez, Ivan Martin, Maselli, Andrea, Mathews, Josh, van de Meent, Maarten, Muratore, Martina, Nardini, Germano, Pani, Paolo, Peloso, Marco, Pieroni, Mauro, Pound, Adam, Quelquejay-Leclere, Hippolyte, Ricciardone, Angelo, Rossi, Elena Maria, Sartirana, Andrea, Savalle, Etienne, Sberna, Laura, Sesana, Alberto, Shoemaker, Deirdre, Slutsky, Jacob, Sotiriou, Thomas, Speri, Lorenzo, Staab, Martin, Steer, Danièle, Tamanini, Nicola, Tasinato, Gianmassimo, Torrado, Jesus, Torres-Orjuela, Alejandro, Toubiana, Alexandre, Vallisneri, Michele, Vecchio, Alberto, Volonteri, Marta, Yagi, Kent, Zwick, Lorenz
The Laser Interferometer Space Antenna (LISA) is the first scientific endeavour to detect and study gravitational waves from space. LISA will survey the sky for Gravitational Waves in the 0.1 mHz to 1 Hz frequency band which will enable the study of
Externí odkaz: http://arxiv.org/abs/2402.07571
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5
Report
Advances in Approximate Natural Orbital Functionals: From Historical Perspectives to Contemporary Developments
Autor: Piris, Mario
This chapter provides a comprehensive review of fundamental concepts related to approximate natural orbital functionals (NOFs), emphasizing their significance in quantum chemistry and physics. Focusing on fermions, the discussion excludes considerati
Externí odkaz: http://arxiv.org/abs/2312.07163
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6
Report
Excited states by coupling Piris natural orbital functionals with extended random phase approximation
Autor: Lew-Yee, Juan Felipe Huan, Bonfil-Rivera, Iván Alejandro, Piris, Mario, del Campo, Jorge M.
In this work, we extend the Piris natural orbital functionals (PNOFs) to excited states by coupling their reconstructed second-order reduced density matrices with the extended random-phase approximation (ERPA). We have named the general implementatio
Externí odkaz: http://arxiv.org/abs/2311.05504
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7
Report
Time evolution of natural orbitals in ab initio molecular dynamics
Autor: Santamaría, Alejandro Rivero, Piris, Mario
This work combines for the first time ab initio molecular dynamics (AIMD) within the Born-Oppenheimer approximation, with a global natural orbital functional (GNOF), an approximate functional of the one-particle reduced density matrix. The most promi
Externí odkaz: http://arxiv.org/abs/2311.04802
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10
Report
Bayesian Optimization of ESG Financial Investments
Autor: Garrido-Merchán, Eduardo C., Piris, Gabriel González, Vaca, Maria Coronado
Financial experts and analysts seek to predict the variability of financial markets. In particular, the correct prediction of this variability ensures investors successful investments. However, there has been a big trend in finance in the last years,
Externí odkaz: http://arxiv.org/abs/2303.01485
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