Results 141 to 150 of about 98,086 (227)

Quantum Harmonic Oscillator [PDF]

, 2007
openaire   +2 more sources

Uncertainty Calibration in Molecular Machine Learning: Comparing Evidential and Ensemble Approaches

Chemistry – A European Journal, Volume 32, Issue 15, 22 April 2026.
Raw uncertainty estimates from deep evidential regression and deep ensembles are systematically miscalibrated. Post hoc calibration aligns predicted uncertainty with true errors, improving reliability and enabling efficient active learning and reducing computational cost while preserving predictive accuracy.
Bidhan Chandra Garain, Max Pinheiro Jr., Matheus de Oliveira Bispo, Mario Barbatti   +3 more
wiley   +1 more source

Direct estimation of arbitrary observables of an oscillator

Physical Review Research
Quantum harmonic oscillators serve as fundamental building blocks for quantum information processing, particularly in the context of the bosonic circuit quantum electrodynamics (cQED) platform.
Tanjung Krisnanda, Fernando Valadares, Kyle Timothy Ng Chu, Pengtao Song, Adrian Copetudo, Clara Yun Fontaine, Lukáš Lachman, Radim Filip, Yvonne Y. Gao   +8 more
doaj   +1 more source

Insights Into Symmetry and Substitution Patterns Governing Singlet–Triplet Energy Gap in the Chemical Space of Azaphenalenes

Chemistry – A European Journal, Volume 32, Issue 15, 22 April 2026.
ABSTRACT Molecules that violate Hund's rule by exhibiting an inverted singlet–triplet gap (STG), where the first excited singlet (S1${\rm S}_1$) lies below the triplet (T1${\rm T}_1$), are rare but hold great promise as efficient fifth‐generation light emitters.
Atreyee Majumdar, Raghunathan Ramakrishnan   +1 more
wiley   +1 more source

Stein's method and approximating the quantum harmonic oscillator. [PDF]

Bernoulli (Andover), 2019
McKeague IW, Peköz EA, Swan Y.
europepmc   +1 more source

Does Aromaticity Drive Metal Cation Binding to Nanographenes? Insights Into Regioselectivity and Cation‐π$$ \pi $$ Bonding

Journal of Computational Chemistry, Volume 47, Issue 10, 15 April 2026.
Aromaticity of a ring by itself does not explain the binding energies of alkali and alkaline earth metal cations with nanographenes, but when combined with the Fukui function, it does. ABSTRACT Nanographenes, a subclass of polycyclic aromatic hydrocarbons (PAHs), have attracted significant interest due to their unique electronic properties and broad ...
Omkar Charapale, Sergio Posada‐Pérez, Albert Poater, Miquel Solà   +3 more
wiley   +1 more source

Out-of-time-ordered-correlators for the pure inverted quartic oscillator: classical chaos meets quantum stability

Journal of High Energy Physics
Out-of-time-ordered-correlators (OTOCs) have been suggested as a means to diagnose chaotic behavior in quantum mechanical systems. Recently, it was found that OTOCs display exponential growth for the inverted quantum harmonic oscillator, mirroring the ...
Paul Romatschke
doaj   +1 more source

Multiscale Quantum Harmonic Oscillator Algorithm for Multimodal Optimization. [PDF]

Comput Intell Neurosci, 2018
Wang P, Cheng K, Huang Y, Li B, Ye X, Chen X.   +5 more
europepmc   +1 more source

Spectroscopic Investigation of Thioacrolein by Variational and Perturbational Approaches

Journal of Computational Chemistry, Volume 47, Issue 10, 15 April 2026.
The vibrational and rotational spectra of trans and cis‐thioacrolein were studied by high levels of electronic and vibrational structure theory. Comparisons with experimental results are provided for several molecular quantities. ABSTRACT The vibrational spectra of trans and cis‐thioacrolein have been studied by 2nd order vibrational perturbation ...
Guntram Rauhut
wiley   +1 more source

The quantum harmonic oscillator (I)

, 2016
En la charla se discutieron aspectos básicos sobre los estados coherentes del oscilador armónico. Se hizo especial hincapié en los aspectos matemáticos del problema.
openaire   +2 more sources