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In electronic structure theory, variational computing offers a valuable paradigm for the approximation of electronic ground states. However, for historical reasons, this principle is mostly restricted to model-chemistries in pre-defined fixed basis s
Externí odkaz:
http://arxiv.org/abs/2410.19116
Autor:
D'Ambrosio, Giancarlo, Knecht, Marc
The long-distance and non-local parts of the form factors describing the single-photon mediated $K_{S,L}\to\pi^0\gamma^*\to\pi^0\ell^+\ell^-$ ($\ell = e, \mu$) transitions in the standard model are addressed in QCD in the limit where the number $N_c$
Externí odkaz:
http://arxiv.org/abs/2409.08568
Verifying the integrity of embedded device characteristics is required to ensure secure operation of a device. One central challenge is to securely extract and store device-specific configurations for future verification. Existing device attestation
Externí odkaz:
http://arxiv.org/abs/2407.14286
We present a measurement-cost efficient implementation of Strongly-Contracted $N$-Electron Valence Perturbation Theory (SC-NEVPT2) for use on near-term quantum devices. At the heart of our algorithm we exploit the properties of adaptive Informational
Externí odkaz:
http://arxiv.org/abs/2405.15422
Autor:
Nykänen, Anton, Thiessen, Leander, Borrelli, Elsi-Mari, Krishna, Vijay, Knecht, Stefan, Pavošević, Fabijan
Quantum chemistry simulations offer a cost-effective way for computational design of BODIPY photosensitizers with potential use in photodynamic therapy (PDT). However, accurate predictions of photophysical properties, such as excitation energies, pos
Externí odkaz:
http://arxiv.org/abs/2404.16149
Autor:
Nagy, Dániel, Reinholdt, Peter, Jensen, Phillip W. K., Kjellgren, Erik Rosendahl, Ziems, Karl Michael, Fitzpatrick, Aaron, Knecht, Stefan, Kongsted, Jacob, Coriani, Sonia, Sauer, Stephan P. A.
Publikováno v:
J. Phys. Chem. A 128(30), 6305-6315 (2024)
We test the performance of the Polarizable Embedding Variational Quantum Eigensolver Self-Consistent-Field (PE-VQE-SCF) model for computing electric field gradients with comparisons to conventional complete active space self-consistent-field (CASSCF)
Externí odkaz:
http://arxiv.org/abs/2404.14531
Autor:
Bajpai, Dhanurdhar, Baudis, Laura, Belov, Viacheslav, Bossio, Elisabetta, Cocolios, Thomas E., Ejiri, Hiroyasu, Sushenok, Evgenii, Fomina, Maria, Hashim, Izyan H., Heines, Michael, Gusev, Konstantin, Kazartsev, Sergej, Knecht, Andreas, Mondragon, Elizabeth, Wei, Ng Zheng, Othman, Faiznur, Ostrovskiy, Igor, Araujo, Gabriela R., Rumyantseva, Nadyia, Schwarz, Mario, Schoenert, Stefan, Shirchenko, Mark, Shevchik, Egor, Shitov, Yury, Suhonen, Jouni, Vogiatzi, Stergiani M., Wiesinger, Christoph, Zhitnikov, Igor, Zinatulina, Daniya
The MONUMENT experiment measures ordinary muon capture (OMC) on isotopes relevant for neutrinoless double-beta (0$\nu\beta\beta$) decay and nuclear astrophysics. OMC is a particularly attractive tool for improving the theoretical description of 0$\nu
Externí odkaz:
http://arxiv.org/abs/2404.12686
A system of dispersive representations of the Omn\`es-Khuri-Treiman-Sawyer-Wali type for the final-state interactions in the amplitudes of the $K\to\pi\pi\pi$ weak transitions is constructed, under the assumptions that CP and isospin symmetries are c
Externí odkaz:
http://arxiv.org/abs/2403.17570
The near-term utility of quantum computers is hindered by hardware constraints in the form of noise. One path to achieving noise resilience in hybrid quantum algorithms is to decrease the required circuit depth -- the number of applied gates -- to so
Externí odkaz:
http://arxiv.org/abs/2402.16659
Autor:
Dagys, Laurynas, Korzeczek, Martin C., Parker, Anna J., Eills, James, Blanchard, John W., Bengs, Christian, Levitt, Malcolm H., Knecht, Stephan, Schwartz, Ilai, Plenio, M. B.
Publikováno v:
Sci. Adv. 10, eado0373 (2024)
Parahydrogen-Induced Polarization (PHIP) is a potent technique for generating target molecules with high nuclear spin polarization. The PHIP process involves a chemical reaction between parahydrogen and a target molecule, followed by the transformati
Externí odkaz:
http://arxiv.org/abs/2401.07243