arXiv: Chemical Physics最新文献_第9页

DFT calculations of atoms and molecules in Cartesian grids 笛卡尔网格中原子和分子的DFT计算

arXiv: Chemical Physics Pub Date : 2016-11-01 DOI: 10.1039/9781782626862-00221

Abhisek Ghosal, A. Roy

{"title":"DFT calculations of atoms and molecules in Cartesian grids","authors":"Abhisek Ghosal, A. Roy","doi":"10.1039/9781782626862-00221","DOIUrl":"https://doi.org/10.1039/9781782626862-00221","url":null,"abstract":"Density functional theory (DFT) has emerged as one of the most versatile and lucrative approaches in electronic structure calculations of many-electron systems in past four decades. Here we give an account of the development of a variational DFT method for atoms and molecules completely in a Cartesian grid. The non-relativistic Kohn–Sham equation is solved by using an LCAO-MO ansatz. Atom-centered localized basis set, electron density, molecular orbitals, two-body potentials are directly constructed on the grid. We adopt a Fourier convolution method for classical Coulomb potentials by making an Ewald-type decomposition technique in terms of short- and long-range interactions. It produces quite accurate and competitive results for various properties of interest, such as component energy, total energy, ionization energy, potential energy curve, atomization energy, etc. Both local and non-local functionals are employed for pseudopotential as well as full calculations. While most results are offered in a uniform grid, initial exploratory attempts are made in a non-uniform grid, which can significantly reduce the computational overhead. This offers a practical, viable alternative to atom-centered grid-based implementations, currently exploited by the majority of programs available world-wide.","PeriodicalId":8439,"journal":{"name":"arXiv: Chemical Physics","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2016-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79117749","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 1

Effects of system-bath coupling on Photosynthetic heat engine: A polaron master equation approach 系统浴耦合对光合热机的影响:一个极化子主方程方法

arXiv: Chemical Physics Pub Date : 2016-11-01 DOI: 10.1103/PhysRevA.96.012125

M. Qin, H. Shen, X. L. Zhao, X. Yi

{"title":"Effects of system-bath coupling on Photosynthetic heat engine: A polaron master equation approach","authors":"M. Qin, H. Shen, X. L. Zhao, X. Yi","doi":"10.1103/PhysRevA.96.012125","DOIUrl":"https://doi.org/10.1103/PhysRevA.96.012125","url":null,"abstract":"In this paper, we apply the polaron master equation, which offers the possibilities to interpolate between weak and strong system-bath coupling, to study how system-bath couplings affect charge transfer processes in Photosystem II reaction center (PSII RC) inspired quantum heat engine (QHE) model in a wide parameter range. The effects of bath correlation and temperature, together with the combined effects of these factors are also discussed in details. The results show a variety of dynamical behaviours. We interpret these results in terms of noise-assisted transport effect and dynamical localization which correspond to two mechanisms underpinning the transfer process in photosynthetic complexes: One is resonance energy transfer and the other is dynamical localization effect captured by the polaron master equation. The effects of system-bath coupling and bath correlation are incorporated in the effective system-bath coupling strength determining whether noise-assisted transport effect or dynamical localization dominates the dynamics and temperature modulates the balance of the two mechanisms. Furthermore, these two mechanisms can be attributed to one physical origin: bath-induced fluctuations. The two mechanisms is manifestations of dual role played by bath-induced fluctuations within respective parameter range. In addition, we find that the effec- tive voltage of QHE exhibits superior robustness with respect to the bath noise as long as the system-coupling strength is not too large.","PeriodicalId":8439,"journal":{"name":"arXiv: Chemical Physics","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2016-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"78301354","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 22

Exact Wave Packet Dynamics of Singlet Fission in Unsubstituted and Substituted Polyene Chains within Long-Range Interacting Models 远程相互作用模型中未取代和取代多烯链单线态裂变的精确波包动力学

arXiv: Chemical Physics Pub Date : 2016-10-03 DOI: 10.1103/PhysRevB.96.075142

Suryoday Prodhan, S. Ramasesha

{"title":"Exact Wave Packet Dynamics of Singlet Fission in Unsubstituted and Substituted Polyene Chains within Long-Range Interacting Models","authors":"Suryoday Prodhan, S. Ramasesha","doi":"10.1103/PhysRevB.96.075142","DOIUrl":"https://doi.org/10.1103/PhysRevB.96.075142","url":null,"abstract":"Singlet fission is a potential pathway for significant enhancement of efficiency in organic solar cells. In this article, we have studied singlet fission in a pair of polyene molecules employing exact many-body wave packet dynamics. The individual molecules are treated within Hubbard and Pariser-Parr-Pople (PPP) models and the interaction between them involves transfer terms, intersite electron repulsions and site charge-bond charge repulsion terms. Initial wave packet is constructed from excited singlet state of one molecule and ground state of the other. Time development of this wave packet under the influence of intermolecular interactions is followed within the Schr\"{o}dinger picture by an efficient predictor-corrector scheme. In unsubstituted Hubbard and PPP chains, $2{}^1A$ excited singlet state leads to significant fission yield while the $1{}^1B$ state gives negligible fission yield. On substitution by donor-acceptor groups of moderate strength, singlet state derived from $1{}^1B$ state also gives significant fission yield within PPP model. Furthermore, we find the fission yield depends considerably on the stacking arrangement of the polyene molecules.","PeriodicalId":8439,"journal":{"name":"arXiv: Chemical Physics","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2016-10-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86771488","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 4

Structural and Optical Properties of Pulse Laser Deposited Ag_2O Thin Films 脉冲激光沉积Ag_2O薄膜的结构和光学性质

arXiv: Chemical Physics Pub Date : 2016-09-29 DOI: 10.1063/1.5032732

Souvik Agasti, A. Dewasi, A. Mitra

引用次数: 4

Intercalation driven porosity effects in coupled continuum models for the electrical, chemical, thermal and mechanical response of battery electrode materials 电池电极材料的电学、化学、热学和力学响应耦合连续介质模型中插层驱动孔隙率效应

arXiv: Chemical Physics Pub Date : 2016-09-28 DOI: 10.1149/2.0081712JES

Zhenlin Wang, Jason B. Siegel, K. Garikipati

引用次数: 8

Finite Size Corrections to the Excitation Energy Transfer in a Massless Scalar Interaction Model 无质量标量相互作用模型中激发能传递的有限尺寸修正

arXiv: Chemical Physics Pub Date : 2016-09-01 DOI: 10.1093/ptep/ptx066

N. Maeda, T. Yabuki, Y. Tobita, K. Ishikawa

引用次数: 3

Stabilized density gradient theory algorithm for modeling interfacial properties of pure and mixed systems 纯和混合系统界面特性建模的稳定密度梯度理论算法

arXiv: Chemical Physics Pub Date : 2016-08-08 DOI: 10.1016/J.FLUID.2016.11.024

Xiaoqun Mu, F. Frank, F. Alpak, Walter G Chapman

引用次数: 25

Hydrogen storage and compression 氢的储存和压缩

arXiv: Chemical Physics Pub Date : 2016-07-27 DOI: 10.1049/PBPO101E_ch1

S. Makridis

{"title":"Hydrogen storage and compression","authors":"S. Makridis","doi":"10.1049/PBPO101E_ch1","DOIUrl":"https://doi.org/10.1049/PBPO101E_ch1","url":null,"abstract":"Energy has always been the driving force in the technological and economic development of societies. The consumption of a significant amount of energy is required to provide basic living conditions of developed countries (heating, transportation, lighting, etc.). Today's energy supply has a considerable impact on the environment, since it is fuelled by the burning of fossil fuels. In addition to this, the fossil fuel reserves are decreasing while the demand for energy is rapidly rising. Climate change, the depletion and geographical segregation of fossil fuel resources, health related issues as well as energy poverty constitute the driving forces towards the pursuit of alternative energy sources. In addition, countries with no access to oil reserves are being dependent from other countries for their energy supply, with a strong impact on politics and financial issues. But apart from occasional financial recessions, the long-term need for increasing amounts of energy as countries develop will become a major rate limiting step in the growth of the world economy [1]. The last years there is an on-going research on alternative fuels in order to overcome the fossil energy dependence and to provide a sustainable growth of economies and societies.","PeriodicalId":8439,"journal":{"name":"arXiv: Chemical Physics","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2016-07-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84834867","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 53

Using CIPSI nodes in diffusion Monte Carlo 在扩散蒙特卡罗中使用CIPSI节点

arXiv: Chemical Physics Pub Date : 2016-07-22 DOI: 10.1021/bk-2016-1234.ch002

M. Caffarel, T. Applencourt, E. Giner, A. Scemama

引用次数: 32

The i-V curve curve characteristics of burner-stabilized premixed flames: detailed and reduced models 燃烧器稳定预混火焰的i-V曲线特性:详细和简化模型

arXiv: Chemical Physics Pub Date : 2016-07-16 DOI: 10.1016/J.PROCI.2016.05.056

Jie Han, M. Belhi, T. Casey, F. Bisetti, H. Im, J.-Y. Chen

引用次数: 21