搜索结果: 1-15 共查到“物理化学 density”相关记录16条 . 查询时间(0.156 秒)
What Can Density Functional Theory Tell Us about Artificial Catalytic Water Splitting?
Density Functional Theory Artificial Catalytic Water Splitting
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2014/8/21
Water splitting by artificial catalysts is a critical process in the production of hydrogen gas as an alternative fuel. In this paper, we examine the essential role of theoretical calculations, with p...
Equilibrium-reduced density matrix formulation: Influence of noise, disorder, and temperature on localization in excitonic systems
Equilibrium-reduced density matrix formulation noise disorder temperature localization in exciton systems
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2014/9/24
An exact method to compute the entire equilibrium-reduced density matrix for systems characterized by a system-bath Hamiltonian is presented. The approach is based upon a stochastic unraveling of the ...
Constraining density functional approximations to yield self-interaction free potentials
Constraining density functional approximations self-interaction free potentials
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2011/8/18
Abstract: Self-interactions (SIs) are a major problem in density functional approximations and the source of serious divergence from experimental results. Here, we propose to constrain the effective l...
Prediction of the derivative discontinuity in density functional theory from an electrostatic description of the exchange and correlation potential
derivative discontinuity Prediction density functional theory electrostatic description correlation potential
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2011/8/5
Abstract: We propose a new approach to approximate the exchange and correlation (XC) functional in density functional theory. The XC potential is considered as an electrostatic potential, generated by...
Impact of the Electron Density on the Fixed-Node Errors in Quantum Monte Carlo
the Electron Density the Fixed-Node Errors Quantum Monte Carlo
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2011/8/5
Abstract: We analyze the effect of increasing charge density on the Fixed Node Errors in Diffusion Monte Carlo by comparing FN-DMC calculations of the total ground state energy on a 4 electron system ...
Density functional theory study of the B6, B6, B6- and B62-, clusters.
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2007/7/28
专著信息
书名
Density functional theory study of the B6, B6, B6- and B62-, clusters.
语种
英文
撰写或编译
作者
J. Ma,Z. H. Li,K. N. Fan,M. F. Zhou
第一作者单位
出版社
Chemical Physics Letters, 372, 708-716(2003)
出版地
出版日期
2003年...
A computational investigation of the Ni-doped Six (x=1-8) clusters by a density functional method
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2007/7/28
期刊信息
篇名
A computational investigation of the Ni-doped Six (x=1-8) clusters by a density functional method
语种
英文
撰写或编译
作者
Z. Y. Ren,F. Li,P. Guo,J G Han
第一作者单位
刊物名称
J. Mol. Struct. (Theochem).
页面
(2005...
A density functional investigation?of AgSin (N=1-5) clusters,
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2007/7/28
期刊信息
篇名
A density functional investigation?of AgSin (N=1-5) clusters,
语种
英文
撰写或编译
作者
P F Zhang,J G Han,Q. R. Pu
第一作者单位
刊物名称
J. Mol. Struct. (Theochem)
页面
635, 25-35(2003).
出版日期
2003年
月
日
文章标识(ISSN)
相关...
A computational investigation on GenCl and GenCl-(n=1-6) clusters by density functional method
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2007/7/28
期刊信息
篇名
A computational investigation on GenCl and GenCl-(n=1-6) clusters by density functional method
语种
英文
撰写或编译
作者
J G Han,Z. Y. Ren,Y. W. Zhang
第一作者单位
刊物名称
Chem. Phys
页面
305(1-3):253-258(200
出版日期
...
A computational study on CunN0,? (n=1-4) clusters by density functional method
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2007/7/28
期刊信息
篇名
A computational study on CunN0,? (n=1-4) clusters by density functional method
语种
英文
撰写或编译
作者
J. G. Han,LS Sheng,YW Zhang,JA Morales
第一作者单位
刊物名称
Chem. Phys
页面
294(2): 211-220(2003
出版日期
2003年
月...
On the Feynman path centroid density as a phase space distribution in quantum statistical mechanics
Feynman path centroid density a phase space distribution quantum statistical mechanics
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2014/9/24
The phase space formulation of quantum statistical mechanics using the Feynman path centroid density offers an alternative perspective to the standard Wigner prescription for the classical-like evalua...
The formulation of quantum statistical mechanics based on the Feynman path centroid density. V. Quantum instantaneous normal mode theory of liquids
quantum statistical mechanics Feynman path centroid density Quantum instantaneous normal mode theory of liquids
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2014/9/24
The concept of instantaneous normal modes in liquids is extended into the quantum regime using the Feynman path centroid perspective in quantum statistical mechanics. To accomplish this goal, the vari...
The formulation of quantum statistical mechanics based on the Feynman path centroid density. IV. Algorithms for centroid molecular dynamics
quantum statistical mechanics Feynman path centroid density Algorithms for centroid molecular dynamics
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2014/9/24
Numerical algorithms are developed for the centroid molecular dynamics (centroid MD) method to calculate dynamical time correlation functions for general many-body quantum systems. Approaches based on...
The formulation of quantum statistical mechanics based on the Feynman path centroid density. III. Phase space formalism and analysis of centroid molecular dynamics
quantum statistical mechanics Feynman path centroid density Phase space formalist analysis of centroid molecular dynamics
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2014/9/24
The formulation of quantum statistical mechanics based on the path centroid variable in Feynman path integration is generalized to a phase space perspective, thereby including the momentum as an indep...
The formulation of quantum statistical mechanics based on the Feynman path centroid density. II. Dynamical properties
quantum statistical mechanics Feynman path centroid density Dynamical properties
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2014/9/24
The formulation of quantum dynamical time correlation functions is examined within the context of the path centroid variable in Feynman path integration. This study builds on the centroid-based approa...