Orbital free DFT versus single density equation: a perspective through quantum domain behavior of a classically chaotic system
文献情報
Debdutta Chakraborty, Susmita Kar, Pratim Kumar Chattaraj
The orbital free density functional theory and the single density equation approach are formally equivalent. An orbital free density based quantum dynamical strategy is used to study the quantum-classical correspondence in both weakly and strongly coupled van der Pol and Duffing oscillators in the presence of an external electric field in one dimension. The resulting quantum hydrodynamic equations of motion are solved through an implicit Euler type real space method involving a moving weighted least square technique. The Lagrangian framework used here allows the numerical grid points to follow the wave packet trajectory. The associated classical equations of motion are solved using a sixth order Runge–Kutta method and the Ehrenfest dynamics is followed through the solution of the time dependent Schrodinger equation using a time dependent Fourier Grid Hamiltonian technique. Various diagnostics reveal a close parallelism between classical regular as well as chaotic dynamics and that obtained from the Bohmian mechanics.
関連文献
Hydrogen bonding involving side chain exchangeable groups stabilizes amyloid quarternary structure
Vipin Agarwal, Rasmus Linser, Uwe Fink
DOI: 10.1039/C3CP44653K
Protons crossing triple phase boundaries based on a metal catalyst, Pd or Ni, and barium zirconate
Massimo Malagoli, M. L. Liu, Hyeon Cheol Park, Angelo Bongiorno
DOI: 10.1039/C3CP51863A
Design and biophysical characterization of atrazine-sensing peptides mimicking the Chlamydomonas reinhardtiiplastoquinone binding niche
Viviana Scognamiglio, Pasquale Stano, Amina Antonacci, Maya Dimova Lambreva, Giorgio Pochetti, Maria Teresa Giardi, Giuseppina Rea
DOI: 10.1039/C3CP51955D
Surface restructuring of Pt films on Au stepped surfaces: effects on catalytic behaviour
Mauricio J. Prieto, Germano Tremiliosi-Filho
DOI: 10.1039/C3CP51513C
Structural polymorphism in self-assembled networks of a triphenylene based macrocycle
Kunal S. Mali, Matthias Georg Schwab, Xinliang Feng, Klaus Müllen, Steven De Feyter
DOI: 10.1039/C3CP51074C
Molecular interactions of Alzheimer amyloid-β oligomers with neutral and negatively charged lipid bilayers
Xiang Yu, Qiuming Wang, Qingfen Pan, Feimeng Zhou, Jie Zheng
DOI: 10.1039/C3CP44448A
OperandoXAFS study of catalytic NO reduction over Cu/CeO2: the effect of copper–ceria interaction under periodic operation
Yasutaka Nagai, Kazuhiko Dohmae, Yusaku F. Nishimura, Hitoshi Kato, Hirohito Hirata, Naoki Takahashi
DOI: 10.1039/C3CP44316G
Role of aromatic residues in amyloid fibril formation of human calcitonin by solid-state 13C NMR and molecular dynamics simulation
Hikari Itoh-Watanabe, Miya Kamihira-Ishijima, Namsrai Javkhlantugs, Ryozo Inoue, Yuki Itoh, Hiroshi Endo, Satoru Tuzi, Hazime Saitô, Kazuyoshi Ueda, Akira Naito
DOI: 10.1039/C3CP44544E
Bistable memory devices with lower threshold voltage by extending the molecular alkyl-chain length
Wusheng Ren, Yongxiang Zhu, Jianfeng Ge, Xufeng Xu, Ru Sun, Najun Li, Hua Li, Qingfeng Xu, Junwei Zheng, Jianmei Lu
DOI: 10.1039/C3CP51290H
こちらもおすすめ
S-(甲硅烷基丙基)異硫酰氯を取り扱う際の実験室安全事項は何ですか?
取り扱う際にはPPE(防護具)が必要です。特に手袋と面マスクは必須です。ドラフトチャンバーを使用して漏洩処理を行い、温度は常温、湿度は乾燥状態、容器はガラス容器...
8-硝基-咪唑并[1,2-a]吡啶とは何ですか?
8-硝基-咪唑并[1,2-a]吡啶は、CAS番号52310-46-0の化合物で、8-位に硝基を有する咪唑並みの结构をもつ吡啶の化合物です。この化合物は、酸化還元...
4-ブロモ-5-メトキシピリジン-2-甲醇の代替品はありますか?
4-ブロモ-5-メトキシピリジン-2-甲醇の代替品には、類似構造を持つ化合物や機能性に等しい代替試薬があります。例えば、4-クロロ-5-メトキシピリジン-2-甲...
全氟-1,2-二甲基環己烷を含む廃棄物はどのように処理すべきですか?
全氟-1,2-二甲基環己烷(CAS番号:306-98-9)の廃棄物は、特別な処理が必要です。まず、廃棄物を密閉容器に収集し、適切な防漏容器に保管します。次に、専...
3-(溴甲基)苯乙酸の主な用途は何ですか?
3-(溴甲基)苯乙酸は主に研究用化学薬品として利用され、有機合成や医薬品の開発に用いられます。また、特定の化合物の合成中間体としても使用されることがあります。
5-イドキド-4-メチオキシ-6-メチルピリミジニン-2-アミンはどのように保存すればよいですか?
5-イドキド-4-メチオキシ-6-メチルピリミジニン-2-アミンは冷暗所で密栓の容器に保存し、直射日光を避けて保管することをお勧めします。温度は常温とし、湿気を...
1-(2-溴-6-甲氧基苯基)乙酮を取り扱う際の実験室安全事項は何ですか?
実験室では、1-(2- Bromo-6-methoxyphenyl)ethanoneを取り扱う際には、ゴーグルや面具、手袋などのPPEを使用することが推奨されま...
5-(4,4,5,5-テトラメチル-1,3,2-ダイオキサボラロール-2-イル)-1,3-ジヒドロ-2-ベンゾフランは安全ですか?
5-(4,4,5,5-テトラメチル-1,3,2-ダイオキサボラロール-2-イル)-1,3-ジヒドロ-2-ベンゾフランは一般に安全ですが、取扱いには注意が必要です...
4-溴萘-1-甲酸の代替品はありますか?
4-溴萘-1-甲酸は比較的稀な化合物ですが、類似物としては、4-クロロ-1-ナフホリック酸やその他のブロモ置換ナフホリック酸が挙げられます。ただし、これらの代替...
ε-白藜芦醇脱氢二聚体の代替品はありますか?
ε-白藜芦醇脱氢二聚体の代替品としては、ε-白藜芦醇、ポリフェノール類、フラボノイド類が挙げられます。これらは類似の化学構造と生物学的活性を持っています。ただし...
掲載誌
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.












![Sodium (2Z)-7-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-2-({[(1S)-2,2-dimethylcyclopropyl]carbonyl}amino)-2-heptenoate structure Sodium (2Z)-7-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-2-({[(1S)-2,2-dimethylcyclopropyl]carbonyl}amino)-2-heptenoate structure](https://static.chemtradehub.com/structs/811/81129-83-1-441c.webp)

