Improved second quantized Neural Quantum States for molecules
ORAL
Abstract
Variational Monte Carlo techniques, when applied to quantum chemistry in its second quantized formulation, face challenges in reaching the infinite basis set limit due to the unfavourable scaling of the local energy calculation with the basis set size.
In this talk, I will discuss strategies to overcome the local energy bottleneck, introduce an improved Ansatz, and present a Markov chain Monte Carlo sampling approach for peaked wave functions.
In this talk, I will discuss strategies to overcome the local energy bottleneck, introduce an improved Ansatz, and present a Markov chain Monte Carlo sampling approach for peaked wave functions.
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Presenters
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Clemens Giuliani
Ecole Polytechnique Federale de Lausanne
Authors
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Clemens Giuliani
Ecole Polytechnique Federale de Lausanne
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Riccardo Rossi
École Polytechnique Fédérale de Lausanne
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Jannes Nys
Institute of Physics, École Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland, École Polytechnique Fédérale de Lausanne, Ecole Polytechnique Fédérale de Lausanne, ETH Zürich
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Filippo Vicentini
Ecole Polytechnique, École polytechnique de Paris
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Giuseppe Carleo
Institute of Physics, École Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland, École Polytechnique Fédérale de Lausanne, Ecole Polytechnique Federale de Lausanne, Ecole Polytechnique Fédérale de Lausanne, Ecole Polytechnique Fédérale de Lausanne (EPFL)