Time-dependent current-density functional theory for generalized open quantum systems
文献情報
Joel Yuen-Zhou, César Rodríguez-Rosario, Alán Aspuru-Guzik
In this article, we prove the one-to-one correspondence between vector potentials and particle and current densities in the context of master equations with arbitrary memory kernels, therefore extending time-dependent current-density functional theory (TD-CDFT) to the domain of generalized many-body open quantum systems (OQS). We also analyse the issue of A-representability for the Kohn–Sham (KS) scheme proposed by D’Agosta and Di Ventra for Markovian OQS [Phys. Rev. Lett. 2007, 98, 226403] and discuss its domain of validity. We suggest ways to expand their scheme, but also propose a novel KS scheme where the auxiliary system is both closed and non-interacting. This scheme is tested numerically with a model system, and several considerations for the future development of functionals are indicated. Our results formalize the possibility of practising TD-CDFT in OQS, hence expanding the applicability of the theory to non-Hamiltonian evolutions.
おすすめジャーナル

Russian Journal of Bioorganic Chemistry

Russian Journal of Applied Chemistry

Saudi Pharmaceutical Journal

Drug Discovery Today

Journal of Peptide Science

Acta Materialia

Crystallography Reports

Russian Journal of Organic Chemistry

Current Opinion in Colloid & Interface Science

Russian Journal of General Chemistry
関連文献
A new MCM-41 supported HPF6 catalyst for the library synthesis of highly substituted 1,4-dihydropyridines and oxidation to pyridines: report of one-dimensional packing towards LMSOMs and studies on their photophysical properties
Suman Ray, Mike Brown, Asim Bhaumik, Arghya Dutta, Chhanda Mukhopadhyay
DOI: 10.1039/C3GC40441B
Temperature driven charge transfer process in quantum confined two-dimensional Mn-doped CsPbBr3 perovskite nanoplatelets
Kaliyamoorthy Justice Babu, Ayushi Shukla, Gurpreet Kaur, Arshdeep Kaur, Himanshu Bhatt
DOI: 10.1039/D2CC05142G
Simple silver(i)-salt catalyzed selective hydroboration of isocyanates, pyridines, and quinolines
Vipin K. Pandey, Sangita Sahoo, Arnab Rit
DOI: 10.1039/D2CC00491G
Single crystal growth and intrinsic anomalous Hall effect of Cr2.70Se0.60Te3.40 ferromagnetic crystals
Muhammad Younis, Hao Wu, Li Yang, Luji Li, Gaojie Zhang, Wen Jin, Hasan Raza, Shahid Atiq, Wenfeng Zhang
DOI: 10.1039/D3CE00203A
Efficient electrocatalytic hydrogenation of cinnamaldehyde to value-added chemicals
Henan Chen, Baiyao Liang, Dingyi Zhang, Guanwu Lian, Chenxin Yang, Yun Zhang, Wei Zhao
DOI: 10.1039/D1GC04777A
Arsonium ylides (with some mention also of arsinimines, stibonium and bismuthonium ylides)
DOI: 10.1039/CS9871600045
Metal directed assembly of ditopic containers and their complexes with alkylammonium salts
Edoardo Menozzi, Julius Rebek Jr.
DOI: 10.1039/B509189F
Dearomatization of benzopyrylium triflates with sulfoxonium ylides
Alexandria N. Leveille, Marissa M. Allegrezza, Kalen Laybourn, Anita E. Mattson
DOI: 10.1039/D2CC02023H
Correction: Activity-based NIR fluorescent probes based on the versatile hemicyanine scaffold: design strategy, biomedical applications, and outlook
Heejeong Kim, Jingjing Han, Qichao Yao, Juyoung Yoon
DOI: 10.1039/D2CS90019J
こちらもおすすめ
N-乙酰基-L-精氨酸はどのように合成されますか?
N-乙酰基-L-精氨酸は、L-精氨酸をエタノールと酸化アクリル酸で反応させて得られます。この合成過程では、酸化アクリル酸がL-精氨酸のN-アミノグループに結合す...
カウウェルパリミタートを含む廃棄物はどのように処理すべきですか?
カウウェルパリミタートの廃棄物は、化学廃棄物として適切に収集し、専門的な廃棄処理業者に委託します。処理には、有害物質の除去と環境への影響最小化が重要です。温度は...
タテライル1,4,8,11-テトラエチルアセートの代替品はありますか?
タテライル1,4,8,11-テトラエチルアセートの代替品として、他のエチルエステル化合物や、有機窒素化合物が考えられます。ただし、代替品の選択は目的や使用条件に...
異丁卡因を取り扱う際の実験室安全事項は何ですか?
異丁卡因は毒性があり、皮膚や目を刺激する可能性があります。作業中は保護目鏡、防護手袋、防護マスクを使用し、ドラフトチャンバーで扱うべきです。漏えいした場合、その...
4-氯-2-丙基吡啶を取り扱う際の実験室安全事項は何ですか?
4-氯-2-丙基吡啶は有毒で、吸入や皮膚接触を避けることが重要です。PPEとしてゴーグル、マスク、長袖のガウン、手袋を使用し、ドラフトチャンバーを用いて操作しま...
9,10-脱水阿霉素について適用される法規ガイドラインは何ですか?
CAS番号80996-23-2の9,10-脱水阿霉素は、GHS分類においては第3類毒性物質に分類され、REACH規則においてはカテゴリー1の急性毒性物質とされて...
4-(3-溴苯基)噻唑-2-甲酸の物理化学的性質は何ですか?
4-(3-溴苯基)噻唑-2-甲酸の分子量は265.01です。この化合物は水に微溶です。反応性は中程度で、酸性やアルカリ性の条件下で分解する可能性があります。
3-(4-塩素フェニル)-3-オキセタニアミン塩酸塩はどの業界で使用されていますか?
3-(4-塩素フェニル)-3-オキセタニアミン塩酸塩は、医薬業界、ポリマー業界、センサー業界、半導体業界などで使用されています。この化合物は薬物開発の一部として...
氮卓斯汀杂质Eを取り扱う際の実験室安全事項は何ですか?
氮卓斯汀杂质E(CAS番号: 20526-97-0)を扱う際は、ゴーグルとシールド付きの手袋を使用し、漏洩がある場合はドラフトチャンバーを使用して処理することを...
デシシボチル-n-ブチルボルテゾミブはどのように保存すればよいですか?
デシシボチル-n-ブチルボルテゾミブは室温で保管し、直日光から遠ざけて密栓容器に保管することが推奨されます。
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.


![Disodium (6R,7R)-7-{[(2R)-2-hydroxy-2-phenylacetyl]amino}-8-oxo-3-({[1-(sulfonatomethyl)-1H-tetrazol-5-yl]sulfanyl}methyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate structure Disodium (6R,7R)-7-{[(2R)-2-hydroxy-2-phenylacetyl]amino}-8-oxo-3-({[1-(sulfonatomethyl)-1H-tetrazol-5-yl]sulfanyl}methyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate structure](https://static.chemtradehub.com/structs/612/61270-78-8-6b58.webp)

