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New Paper Published in Nature Communications titled, “Exact exchange-correlation potentials from ground-state electron densities”
Published titled Exact potentials electron densities
2019/10/10
The quest for accurate exchange-correlation functionals has long remained a grand challenge in density functional theory (DFT), as it describes the many-electron quantum mechanical behavior through a ...
Practical Data Correlation of Flashpoints of Binary Mixtures by a Reciprocal Function: The Concept and Numerical Examples
Flashpoint binary mixtures reciprocal function data approximation
2011/8/11
Abstract: Simple data correlation of flashpoint data of binary mixture has been developed on a basic of rational reciprocal function. The new approximation requires has only two coefficients and needs...
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
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...
专著信息
书名
“Two-dimensional (2D) correlation analysis of variable-temperature Fourier-transform infrared spectra of polyamide 6”
语种
英文
撰写或编译
作者
Weixin Gu,Peiyi Wu*(武培怡) and Yuliang Yang
第一作者单位
出版社
ACTA C...
Semiclassical approximations to quantum dynamical time correlation functions
Semiclassical approximations quantum dynamical time correlation functions
2014/9/24
Semiclassical approximations for quantum time correlation functions are presented for both electronically adiabatic and nonadiabatic dynamics along with discussions of the operator ordering and the cl...
A theory for time correlation functions in liquids is developed based on the optimized quadratic approximation for liquid state potential energy functions. The latter approximation leads to the rigoro...
A new perspective on quantum time correlation functions
quantum time correlation functions
2014/9/24
A theoretical analysis suggests that the path centroid variable in Feynman path integration occupies a central role in the behavior of the real time position autocorrelation function. Based on this an...