Cholesky Decomposition and the Second-Derivative Two-Electron Integrals Required for the Computation of Magnetizabilities using Gauge-Including Atomic Orbitals

Autor: Burger, Sophia, Stopkowicz, Stella, Gauss, Jürgen

The computation of magnetizability tensors using gauge-including atomic orbitals is discussed in the context of Cholesky decomposition for the two-electron repulsion integrals with a focus on the involved doubly differentiated integrals. Three scheme

Externí odkaz: http://arxiv.org/abs/2411.08226

GraphXForm: Graph transformer for computer-aided molecular design with application to extraction

Autor: Pirnay, Jonathan, Rittig, Jan G., Wolf, Alexander B., Grohe, Martin, Burger, Jakob, Mitsos, Alexander, Grimm, Dominik G.

Generative deep learning has become pivotal in molecular design for drug discovery and materials science. A widely used paradigm is to pretrain neural networks on string representations of molecules and fine-tune them using reinforcement learning on

Externí odkaz: http://arxiv.org/abs/2411.01667

The graph $\infty$-Laplacian eigenvalue problem

Autor: Deidda, Piero, Burger, Martin, Putti, Mario, Tudisco, Francesco

We analyze various formulations of the $\infty$-Laplacian eigenvalue problem on graphs, comparing their properties and highlighting their respective advantages and limitations. First, we investigate the graph $\infty$-eigenpairs arising as limits of

Externí odkaz: http://arxiv.org/abs/2410.19666

Observation of disorder-free localization and efficient disorder averaging on a quantum processor

Autor: Gyawali, Gaurav, Cochran, Tyler, Lensky, Yuri, Rosenberg, Eliott, Karamlou, Amir H., Kechedzhi, Kostyantyn, Berndtsson, Julia, Westerhout, Tom, Asfaw, Abraham, Abanin, Dmitry, Acharya, Rajeev, Beni, Laleh Aghababaie, Andersen, Trond I., Ansmann, Markus, Arute, Frank, Arya, Kunal, Astrakhantsev, Nikita, Atalaya, Juan, Babbush, Ryan, Ballard, Brian, Bardin, Joseph C., Bengtsson, Andreas, Bilmes, Alexander, Bortoli, Gina, Bourassa, Alexandre, Bovaird, Jenna, Brill, Leon, Broughton, Michael, Browne, David A., Buchea, Brett, Buckley, Bob B., Buell, David A., Burger, Tim, Burkett, Brian, Bushnell, Nicholas, Cabrera, Anthony, Campero, Juan, Chang, Hung-Shen, Chen, Zijun, Chiaro, Ben, Claes, Jahan, Cleland, Agnetta Y., Cogan, Josh, Collins, Roberto, Conner, Paul, Courtney, William, Crook, Alexander L., Das, Sayan, Debroy, Dripto M., De Lorenzo, Laura, Barba, Alexander Del Toro, Demura, Sean, Di Paolo, Agustin, Donohoe, Paul, Drozdov, Ilya, Dunsworth, Andrew, Earle, Clint, Eickbusch, Alec, Elbag, Aviv Moshe, Elzouka, Mahmoud, Erickson, Catherine, Faoro, Lara, Fatemi, Reza, Ferreira, Vinicius S., Burgos, Leslie Flores, Forati, Ebrahim, Fowler, Austin G., Foxen, Brooks, Ganjam, Suhas, Gasca, Robert, Giang, William, Gidney, Craig, Gilboa, Dar, Gosula, Raja, Dau, Alejandro Grajales, Graumann, Dietrich, Greene, Alex, Gross, Jonathan A., Habegger, Steve, Hamilton, Michael C., Hansen, Monica, Harrigan, Matthew P., Harrington, Sean D., Heslin, Stephen, Heu, Paula, Hill, Gordon, Hilton, Jeremy, Hoffmann, Markus R., Huang, Hsin-Yuan, Huff, Ashley, Huggins, William J., Ioffe, Lev B., Isakov, Sergei V., Jeffrey, Evan, Jiang, Zhang, Jones, Cody, Jordan, Stephen, Joshi, Chaitali, Juhas, Pavol, Kafri, Dvir, Kang, Hui, Khaire, Trupti, Khattar, Tanuj, Khezri, Mostafa, Kieferová, Mária, Kim, Seon, Klimov, Paul V., Klots, Andrey R., Kobrin, Bryce, Korotkov, Alexander N., Kostritsa, Fedor, Kreikebaum, John Mark, Kurilovich, Vladislav D., Landhuis, David, Lange-Dei, Tiano, Langley, Brandon W., Laptev, Pavel, Lau, Kim-Ming, Guevel, Loïck Le, Ledford, Justin, Lee, Joonho, Lee, Kenny, Lester, Brian J., Li, Wing Yan, Lill, Alexander T., Liu, Wayne, Livingston, William P., Locharla, Aditya, Lundahl, Daniel, Lunt, Aaron, Madhuk, Sid, Maloney, Ashley, Mandrà, Salvatore, Martin, Leigh S., Martin, Steven, Martin, Orion, Maxfield, Cameron, McClean, Jarrod R., McEwen, Matt, Meeks, Seneca, Megrant, Anthony, Mi, Xiao, Miao, Kevin C., Mieszala, Amanda, Molina, Sebastian, Montazeri, Shirin, Morvan, Alexis, Movassagh, Ramis, Neill, Charles, Nersisyan, Ani, Newman, Michael, Nguyen, Anthony, Nguyen, Murray, Ni, Chia-Hung, Niu, Murphy Yuezhen, Oliver, William D., Ottosson, Kristoffer, Pizzuto, Alex, Potter, Rebecca, Pritchard, Orion, Pryadko, Leonid P., Quintana, Chris, Reagor, Matthew J., Rhodes, David M., Roberts, Gabrielle, Rocque, Charles, Rubin, Nicholas C., Saei, Negar, Sankaragomathi, Kannan, Satzinger, Kevin J., Schurkus, Henry F., Schuster, Christopher, Shearn, Michael J., Shorter, Aaron, Shutty, Noah, Shvarts, Vladimir, Sivak, Volodymyr, Skruzny, Jindra, Small, Spencer, Smith, W. Clarke, Springer, Sofia, Sterling, George, Suchard, Jordan, Szalay, Marco, Szasz, Aaron, Sztein, Alex, Thor, Douglas, Torunbalci, M. Mert, Vaishnav, Abeer, Vdovichev, Sergey, Vidal, Guifré, Heidweiller, Catherine Vollgraff, Waltman, Steven, Wang, Shannon X., White, Theodore, Wong, Kristi, Woo, Bryan W. K., Xing, Cheng, Yao, Z. Jamie, Yeh, Ping, Ying, Bicheng, Yoo, Juhwan, Yosri, Noureldin, Young, Grayson, Zalcman, Adam, Zhang, Yaxing, Zhu, Ningfeng, Zobrist, Nicholas, Boixo, Sergio, Kelly, Julian, Lucero, Erik, Chen, Yu, Smelyanskiy, Vadim, Neven, Hartmut, Kovrizhin, Dmitry, Knolle, Johannes, Halimeh, Jad C., Aleiner, Igor, Moessner, Roderich, Roushan, Pedram

One of the most challenging problems in the computational study of localization in quantum manybody systems is to capture the effects of rare events, which requires sampling over exponentially many disorder realizations. We implement an efficient pro

Externí odkaz: http://arxiv.org/abs/2410.06557

On minimizing the Wiener index of unicyclic graphs with fixed girth and given degree sequence

Autor: Burger, Alewyn P., Rakotonarivo, Valisoa R. M.

The Wiener index of a graph is the sum of all the distances between any pair of vertices. We aim to describe graphs which minimize the Wiener index among all unicyclic graphs with fixed girth and given degree sequence. Depending on where the centroid

Externí odkaz: http://arxiv.org/abs/2410.04903