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| 001 | 589161 | ||
| 005 | 20250715151528.0 | ||
| 024 | 7 | _ | |a 10.1021/acs.jctc.5c00590 |2 doi |
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| 100 | 1 | _ | |a Fernandez Corral, Alvaro |0 P:(DE-H253)PIP1102179 |b 0 |
| 245 | _ | _ | |a Computing Excited States of Molecules Using Normalizing Flows |
| 260 | _ | _ | |c 2025 |b [Verlag nicht ermittelbar] |
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| 520 | _ | _ | |a Calculations of highly excited and delocalizedmolecular vibrational states are computationally challenging tasks,which strongly depend on the choice of coordinates for describingvibrational motions. We introduce a new method that leveragesnormalizing flows, i.e, parametrized invertible functions, to learnoptimal vibrational coordinates that satisfy the variational principle.This approach produces coordinates tailored to the vibrational problem at hand, significantly increasing the accuracy and enhancingthe basis set convergence of the calculated energy spectrum. The efficiency of the method is demonstrated in calculations of the 100lowest excited vibrational states of H$_2$S, H$_2$CO, and HCN/HNC. The method effectively captures the essential vibrational behaviorof molecules by enhancing the separability of the Hamiltonian and hence allows for an effective assignment of approximate quantumnumbers. We demonstrate that the optimized coordinates are transferable across different levels of basis set truncation, enabling acost-efficient protocol for computing vibrational spectra of high-dimensional systems. |
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| 536 | _ | _ | |a Quantum-mechanical modeling of the dissociation of hydrogen bonds (101155136) |0 G:(EU-Grant)101155136 |c 101155136 |f HORIZON-MSCA-2023-PF-01-01 |x 3 |
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| 700 | 1 | _ | |a Iske, Armin |0 P:(DE-H253)PIP1093133 |b 2 |
| 700 | 1 | _ | |a Saleh, Yahya |0 P:(DE-H253)PIP1084497 |b 3 |e Corresponding author |
| 700 | 1 | _ | |a Küpper, Jochen |0 P:(DE-H253)PIP1012175 |b 4 |
| 700 | 1 | _ | |a Yachmenev, Andrey |0 P:(DE-H253)PIP1031546 |b 5 |e Corresponding author |
| 773 | _ | _ | |a 10.1021/acs.jctc.5c00590 |0 PERI:(DE-600)2166976-4 |n 10 |p 5221 - 5229 |t Journal of chemical theory and computation |v 21 |y 2025 |x 1549-9618 |
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