Efficient photo-dissociation of CH4 and H2CO molecules with optimized ultra-short laser pulses

Rasti, Soroush; Irani, E.; Sadighi‐Bonabi, R.

doi:10.1063/1.4935340

Cited by 10 publications

(4 citation statements)

References 40 publications

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“…After having seen that the typically very small dissociation in the electronic ground state can be enhanced dramatically by the presence of a suitable neighbor, we now consider standard molecules at energies where phtodissociation is substantial. Our examples are the nitrogen (N 2 ), water (H 2 O) and methane (CH 4 ) molecules which, being common molecules of interest, have been much studied, see, e.g., [7,[22][23][24][25][26][27][28][29][30] and references therein. As neighbors we choose rare gas atoms, which are of interest by themselves, often serve experiments as matrices to trap and investigate molecules [31], and, importantly, the required data to evaluate Eq.…”

Section: Resultsmentioning

confidence: 99%

Fragmentation of molecules by virtual photons from remote neighbors

Cederbaum¹

2020

Preprint

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It is shown that a molecule can dissociate by the energy transferred from a remote neighbor. This neighbor can be an excited neutral or ionic atom or molecule. If it is an atom, the transferred energy is, of course, electronic and in the case of molecules it can also be vibrational. Explicit examples are given which demonstrate that the transfer can be highly efficient at distances where there is no bonding between the transmitter and the dissociating molecule.

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Section: Resultsmentioning

confidence: 99%

Fragmentation of molecules by virtual photons from remote neighbors

Cederbaum¹

2020

Preprint

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“…Since the expectation value of any operator is a functional of the density, one can solve this auxiliary non-interacting system to compute observables, which is significantly less demanding compared to the original many-body problem. The combination of QOC and TDDFT is a promising approach for efficiently controlling electron dynamics in quantum chemistry [24,25,26,27,28,29,30,31], excited-state preparation [32,33], and charge-transfer processes [34,35].…”

Section: Introductionmentioning

confidence: 99%

MISTER-T: An Open-Source Software Package for Quantum Optimal Control of Multi-Electron Systems on Arbitrary Geometries

Chen,

Okyay,

Wong

2024

Preprint

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We present an open-source software package, MISTER-T (Manipulating an Interacting System of Total Electrons in Real-Time), for the quantum optimal control of interacting electrons within a time-dependent Kohn-Sham formalism. In contrast to other implementations restricted to simple models on rectangular domains, our method enables quantum optimal control calculations for multi-electron systems (in the effective mass formulation) on nonuniform meshes with arbitrary two-dimensional cross-sectional geometries. Our approach is enabled by forward and backward propagator integration methods to evolve the Kohn-Sham equations with a pseudoskeleton decomposition algorithm for enhanced computational efficiency. We provide several examples of the versatility and efficiency of the MISTER-T code in handling complex geometries and quantum control mechanisms. The capabilities of the MISTER-T code provide insight into the implications of varying propagation times and local control mechanisms to understand a variety of strategies for manipulating electron dynamics in these complex systems.

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“…Our examples are the nitrogen (N 2 ), water (H 2 O), and methane (CH 4 ) molecules which, being common molecules of interest, have been much studied. See refs and − and references therein. As neighbors, we choose rare gas atoms, which are of interest by themselves and often serve in experiments as matrices to trap and investigate molecules, and importantly, the required data to evaluate (eq ) is available for them.…”

mentioning

confidence: 99%

Fragmentation of Molecules by Virtual Photons from Remote Neighbors

Cederbaum

2020

J. Phys. Chem. Lett.

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It is shown that a molecule can dissociate by the energy transferred from a remote neighbor. This neighbor can be an excited neutral or ionic atom or molecule. If it is an atom, then the transferred energy is, of course, electronic, and in the case of molecules, it can also be vibrational. Explicit examples are given which demonstrate that the transfer can be highly efficient at distances where there is no bonding between the transmitter and the dissociating molecule.

show abstract

Efficient photo-dissociation of CH4 and H2CO molecules with optimized ultra-short laser pulses

Abstract: The control of electron quantum trajectories on the high-order harmonic generation of CO and N 2 molecules in the presence of a low frequency field

Cited by 10 publications

References 40 publications

Fragmentation of molecules by virtual photons from remote neighbors

Fragmentation of molecules by virtual photons from remote neighbors

MISTER-T: An Open-Source Software Package for Quantum Optimal Control of Multi-Electron Systems on Arbitrary Geometries

Fragmentation of Molecules by Virtual Photons from Remote Neighbors

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