quantum wavepacket ab initio molecular dynamics (Molecular Dynamics Inc)
86
Structured Review
Molecular Dynamics Inc
quantum wavepacket ab initio molecular dynamics
Quantum Wavepacket Ab Initio Molecular Dynamics, supplied by Molecular Dynamics Inc, used in various techniques. Bioz Stars score: 86/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/quantum+wavepacket+ab+initio+molecular+dynamics/ab+dynamics+initio+j+molecular/10__1515_slash_pac___2025___0486-1307-24-28
Average 86 stars, based on 1 article reviews
Quantum Wavepacket Ab Initio Molecular Dynamics, supplied by Molecular Dynamics Inc, used in various techniques. Bioz Stars score: 86/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/quantum+wavepacket+ab+initio+molecular+dynamics/ab+dynamics+initio+j+molecular/10__1515_slash_pac___2025___0486-1307-24-28
Average 86 stars, based on 1 article reviews
quantum wavepacket ab initio molecular dynamics - by Bioz Stars,
2026-09
86/100 stars
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other:Article Title: Exploring potential energy surfaces Article Snippet: Quantum mechanics is central to our understanding of chemistry both qualitatively and quantitatively.. Modern electronic structure calculations can yield energies and structures of small to medium size molecules to chemical accuracy, thereby providing a computational model for chemistry.. A potential energy surface describes the energy of a molecule as a function of its geometric parameters. Article Title: Quantum Circuit and Mapping Algorithms for Wavepacket Dynamics: Case Study of Anharmonic Hydrogen Bonds in Protonated and Hydroxide Water Clusters. Article Snippet: 2005, 123, No. 134108. (104) Iyengar, Article Title: Rare Events Sampling Methods for Quantum and Classical Ab Initio Molecular Dynamics. Article Snippet: We provide an approach to sample rare events during classical ab initio molecular dynamics and quantum wavepacket dynamics.. For classical AIMD, a set of fictitious degrees of freedom are introduced that may harmonically interact with the electronic and nuclear degrees of freedom to steer the dynamics in a conservative fashion toward energetically forbidden regions.. A similar approach when introduced for quantum wavepacket dynamics has the effect of biasing the trajectory of the wavepacket centroid toward the regions of the potential surface that are difficult to sample. Article Title: Capturing Weak Interactions in Surface Adsorbate Systems at Coupled Cluster Accuracy: A Graph-Theoretic Molecular Fragmentation Approach Improved through Machine Learning. Article Snippet: The accurate and efficient study of the interactions of organic matter with the surface of water is critical to a wide range of applications.. For example, environmental studies have found that acidic polyfluorinated alkyl substances, especially perfluorooctanoic acid (PFOA), have spread throughout the environment and bioaccumulate into human populations residing near contaminated watersheds, leading to many systemic maladies.. Thus, the study of the interactions of PFOA with water surfaces became important for the mitigation of their activity as pollutants and threats to public health. Article Title: Quantum Circuit and Mapping Algorithms for Wavepacket Dynamics: Case Study of Anharmonic Hydrogen Bonds in Protonated and Hydroxide Water Clusters. Article Snippet: 2009, 20, 269−278. (80) Sumner, I.; Iyengar, Article Title: Reformulation of All ONIOM-Type Molecular Fragmentation Approaches and Many-Body Theories Using Graph-Theory-Based Projection Operators: Applications to Dynamics, Molecular Potential Surfaces, Machine Learning, and Quantum Computing. Article Snippet: We present a graph-theory-based reformulation of all ONIOM-based molecular fragmentation methods.. We discuss applications to (a) accurate post-Hartree−Fock AIMD that can be conducted at DFT cost for medium-sized systems, (b) hybrid DFT condensed-phase studies at the cost of pure density functionals, (c) reduced cost on-the-fly large basis gas-phase AIMD and condensed-phase studies, (d) post-Hartree−Fock-level potential surfaces at DFT cost to obtain quantum nuclear effects, and (e) novel transfer machine learning protocols derived from these measures.. Additionally, in previous work, the unifying strategy discussed here has been used to construct new quantum computing algorithms. |