Pressure‐assisted decomposition of tricresyl phosphate on amorphous FeO using hybrid quantum‐classical simulations
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.27039
Abstract: The moving components of combustion engines are operated under harsh conditions of high pressures and temperatures. Extreme‐pressure anti‐wear additives, such as tricresyl phosphate (TCP), are mixed with base oil to prevent wear through the formation… read more here.
Keywords: tricresyl phosphate; using hybrid; pressure; quantum classical ... See more keywords
Quantum-Classical Correspondence for Adiabatic Shortcut in Two- and Three-Level Atoms
Sign Up to like & getrecommendations! Published in 2019 at "International Journal of Theoretical Physics"
DOI: 10.1007/s10773-018-3979-9
Abstract: The methods of quickly achieving the adiabatic effect through a non-adiabatic process has recently drawn widely attention both in quantum and classical regime. In this work ,we study the classical adiabatic shortcut for two- and… read more here.
Keywords: adiabatic shortcut; shortcut two; quantum classical; correspondence ... See more keywords
Long range quantum coherence, quantum & classical correlations in Heisenberg XX chain
Sign Up to like & getrecommendations! Published in 2019 at "Physica A: Statistical Mechanics and its Applications"
DOI: 10.1016/j.physa.2018.11.062
Abstract: Abstract A comparative study of pairwise quantum coherence, quantum and classical correlations is addressed for non-nearest spin pairs of the 1D Heisenberg spin- 1 2 XX chain. Following the Jordan–Wigner mapping, we diagonalize the hamiltonian… read more here.
Keywords: chain; coherence quantum; quantum coherence; quantum ... See more keywords
First-principles quantum and quantum-classical simulations of exciton diffusion in semiconducting polymer chains at finite temperature.
Sign Up to like & getrecommendations! Published in 2020 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.0c00351
Abstract: We report on first-principles quantum-dynamical and quantum-classical simulations of photoinduced exciton dynamics in oligothiophene chain segments, representative of intra-chain exciton migration in the poly(3-hexylthiophene) (P3HT) polymer. Following up on our recent study [Binder and Burghardt,… read more here.
Keywords: temperature; diffusion; quantum classical; principles quantum ... See more keywords
Quantum-to-Classical Neural Network Transfer Learning Applied to Drug Toxicity Prediction.
Sign Up to like & getrecommendations! Published in 2024 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.4c00432
Abstract: Toxicity is a roadblock that prevents an inordinate number of drugs from being used in potentially life-saving applications. Deep learning provides a promising solution to finding ideal drug candidates; however, the vastness of chemical space… read more here.
Keywords: drug toxicity; quantum classical; neural network; classical neural ... See more keywords
Mixed Quantum-Classical Dynamics under Arbitrary Unitary Basis Transformations.
Sign Up to like & getrecommendations! Published in 2024 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.4c00555
Abstract: A common approach to minimizing the cost of quantum computations is by unitarily transforming a quantum system into a basis that can be optimally truncated. Here, we derive classical equations of motion subjected to similar… read more here.
Keywords: dynamics arbitrary; quantum classical; classical dynamics; basis ... See more keywords
Mixed Quantum/Classical Method for Nonadiabatic Quantum Dynamics in Explicit Solvent Models: The ππ*/nπ* Decay of Thymine in Water as a Test Case.
Sign Up to like & getrecommendations! Published in 2018 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.7b01015
Abstract: We present a novel mixed quantum classical dynamical method to include solvent effects on internal conversion (IC) processes. All the solute degrees of freedom are represented by a wavepacket moving according to nonadiabatic quantum dynamics,… read more here.
Keywords: water; method; quantum classical; nonadiabatic quantum ... See more keywords
Direct Nonadiabatic Dynamics by Mixed Quantum-Classical Formalism Connected with Ensemble Density Functional Theory Method: Application to trans-Penta-2,4-dieniminium Cation.
Sign Up to like & getrecommendations! Published in 2018 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.8b00217
Abstract: In this work, a direct mixed quantum-classical dynamics approach is presented, which combines two new computational methodologies. The nuclear dynamics is solved by the decoherence-induced surface hopping based on the exact factorization (DISH-XF) method, which… read more here.
Keywords: density functional; theory; ensemble density; quantum classical ... See more keywords
Quantum–Classical Transition Analogy of the Diffusion–Mobility Relation for Hopping and Band Transport Systems: Molecules to Materials
Sign Up to like & getrecommendations! Published in 2023 at "ACS Omega"
DOI: 10.1021/acsomega.2c08046
Abstract: We propose a quantum–classical transition analogy for Einstein’s diffusion–mobility (D/μ) relation to reveal electron–hole dynamics in both the degenerate and nondegenerate molecular and material systems. Here, one-to-one variation between differential entropy and chemical potential (Δη/Δhs)… read more here.
Keywords: classical transition; analogy; diffusion mobility; transport ... See more keywords
Barren plateaus in quantum neural network training landscapes
Sign Up to like & getrecommendations! Published in 2018 at "Nature Communications"
DOI: 10.1038/s41467-018-07090-4
Abstract: Many experimental proposals for noisy intermediate scale quantum devices involve training a parameterized quantum circuit with a classical optimization loop. Such hybrid quantum-classical algorithms are popular for applications in quantum simulation, optimization, and machine learning.… read more here.
Keywords: quantum; hybrid quantum; classical algorithms; quantum classical ... See more keywords
Hybrid quantum-classical approach to enhanced quantum metrology
Sign Up to like & getrecommendations! Published in 2021 at "Scientific Reports"
DOI: 10.1038/s41598-020-80070-1
Abstract: Quantum metrology plays a fundamental role in many scientific areas. However, the complexity of engineering entangled probes and the external noise raise technological barriers for realizing the expected precision of the to-be-estimated parameter with given… read more here.
Keywords: hybrid quantum; quantum classical; classical approach; quantum metrology ... See more keywords