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pro vyhledávání: '"Kjellgren A"'
HiRep allows flexible simulations of higher representations of Wilson Fermions with various actions and gauge groups and a range of inverters and integrators. This is particularly important for enabling evaluations of observables relevant to phenomen
Externí odkaz:
http://arxiv.org/abs/2411.18511
Autor:
Reinholdt, Peter, Kjellgren, Erik Rosendahl, Ziems, Karl Michael, Coriani, Sonia, Sauer, Stephan P. A., Kongsted, Jacob
Quantum computing presents a promising avenue for solving complex problems, particularly in quantum chemistry, where it could accelerate the computation of molecular properties and excited states. This work focuses on hybrid quantum-classical algorit
Externí odkaz:
http://arxiv.org/abs/2411.03852
Autor:
Jørgensen, Frederik Kamper, Kjellgren, Erik Rosendahl, Jensen, Hans Jørgen Aagaard, Hedegård, Erik Donovan
We present the theory and implementation of a novel, fully variational wave function - density functional theory (DFT) hybrid model, which is applicable to many cases of strong correlation. We denote this model the multiconfigurational self-consisten
Externí odkaz:
http://arxiv.org/abs/2409.05213
Autor:
Ziems, Karl Michael, Kjellgren, Erik Rosendahl, Sauer, Stephan P. A., Kongsted, Jacob, Coriani, Sonia
The promise of quantum computing to circumvent the exponential scaling of quantum chemistry has sparked a race to develop chemistry algorithms for quantum architecture. However, most works neglect the quantum-inherent shot noise, let alone the effect
Externí odkaz:
http://arxiv.org/abs/2408.09308
Autor:
Kjellgren, Erik Rosendahl, Reinholdt, Peter, Ziems, Karl Michael, Sauer, Stephan P. A., Coriani, Sonia, Kongsted, Jacob
Publikováno v:
J. Chem. Phys. 161, 124112 (2024)
Calculating molecular properties using quantum devices can be done through the quantum linear response (qLR) or, equivalently, the quantum equation of motion (qEOM) formulations. Different parameterizations of qLR and qEOM are available, namely naive
Externí odkaz:
http://arxiv.org/abs/2406.17141
We are improving one of the available lattice software packages HiRep by adding GPU acceleration supporting highly-optimized simulations on both NVIDIA and AMD GPUs. HiRep allows lattice simulations of theories with fermions in higher representations
Externí odkaz:
http://arxiv.org/abs/2405.19294
Autor:
von Buchwald, Theo Juncker, Ziems, Karl Michael, Kjellgren, Erik Rosendahl, Sauer, Stephan P. A., Kongsted, Jacob, Coriani, Sonia
Publikováno v:
J. Chem. Theory Comput. 2024, 20, 16, 7093-7101
The prediction of spectral properties via linear response (LR) theory is an important tool in quantum chemistry for understanding photo-induced processes in molecular systems. With the advances of quantum computing, we recently adapted this method fo
Externí odkaz:
http://arxiv.org/abs/2404.16586
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:
Reinholdt, Peter, Kjellgren, Erik Rosendahl, Fuglsbjerg, Juliane Holst, Ziems, Karl Michael, Coriani, Sonia, Sauer, Stephan P. A., Kongsted, Jacob
Publikováno v:
J. Chem. Theory Comput. 2024, 20, 9, 3729-3740
We explore Davidson methods for obtaining excitation energies and other linear response properties within quantum self-consistent linear response (q-sc-LR) theory. Davidson-type methods allow for obtaining only a few selected excitation energies with
Externí odkaz:
http://arxiv.org/abs/2402.12186
Autor:
Ziems, Karl Michael, Kjellgren, Erik Rosendahl, Reinholdt, Peter, Jensen, Phillip W. K., Sauer, Stephan P. A., Kongsted, Jacob, Coriani, Sonia
Publikováno v:
J. Chem. Theory Comput. 2024, 20, 3551-3565
Linear response (LR) theory is a powerful tool in classic quantum chemistry crucial to understanding photo-induced processes in chemistry and biology. However, performing simulations for large systems and in the case of strong electron correlation re
Externí odkaz:
http://arxiv.org/abs/2312.13937