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supported by the National Natural Science Foundation of China(Nos.22393912,22425301,22373091,22173088);the AI for Science Foundation of Fudan University(No.Fudan X24AI023);the Strategic Priority Research Program of the Chinese Academy of Sciences(No.XDB0450101).
Machine learning(ML)has demon-strated significant potential in en-hancing the predictive capabilities of density functional theory methods.In this study,we develop an ML model for correcting B3LYP-D,a density function...
In the present study, the effect of the exchange-correlation functional on the structural, mechanical, and optoelectronic properties of orthorhombic RbSrBr3 perovskite has been investigated using various functionals i...
Calculation of total energies of the electronic ground states of atoms forms the basis for the frozen-core pseudopotentials used in atomistic calculations of much larger scale. Reference values for these energies prov...
This work was supported by the Key Technologies R&D Program of China(No.2018YFA0208603);the National Natural Science Foundation of China(No.22172150 and No.91945302);the Chinese Academy of Sciences Key Project(QYZDJ-SSW-SLH054);the Start-up Funds of University of Science and Technology of China(No.KY2060000171);the National Natural Science Foundation of Anhui province(No.2108085QB62);USTC Research Funds of the Double First-Class Initiative(No.YD2060002012);K.C.Wong Education(No.GJTD-2020-15);highPerformance Computational Resources provided by the University of Science and Technology of China(http://scc.ustc.edu.cn)and Hefei Advanced Computing center.
Density functional theory(DFT)has been established as a powerful research tool for heterogeneous catalysis research in obtaining key thermodynamic and/or kinetic parameters like adsorption energies,enthalpies of react...
We have studied the self-consistent states of nano- and micro-particle polarized powders and structures consisting of parallel particle chains and have determined conditions under which the static dielectric permittiv...
The project was supported by the Fund for Scientific Research in Flanders (FWO-Vlaanderen) for Research Grant G021115N.
In this work it is shown that the kinetic energy and the exchange-correlation energy are mutual dependent on each other.This aspect is first derived in an orbital-free context.It is shown that the total Fermi potentia...
A new density functional theory approach based on a complete active space self-consistent field (CASSCF) reference function in Extended Koopmans’ approximation is discussed. Recently, the number of generalizations of...
supported by the National Natural Science Foundation of China(21233007;21573202;21322305);the Strategic Priority Research Program(B)of the Chinese Academy of Sciences(XDB01020000);the Fundamental Research Funds for the Central Universities(2030020028);the National Science Foundation(CHE-1362927)
Delocalization error associated with the presently used density functional approximations is one of the main sources of errors which plague density functional theory calculations. In this paper, we give a comprehensiv...
supported by the National High Technology Research and Development Program of China(Grants Nos.2014CB920903 and 2011CBA00100);the National Natural Science Foundation of China(Grant Nos.11021262,107212303,10372107,11174337 and 11225418);the National Basic Research Program of China(Grants No.2012CB937500);the Specialized Research Fund for the Doctoral Program of Higher Education of China(Grants No.20121101110046)
By solving the total energy equation, we obtain the formula of exchange-correlation functional for the first time. This functional is usually determined by fitting experimental data or the numerical results of models....
A spin-dependent quantum trajectory methodology is outlined which achieves electron exchangecorrelation on an ab initio basis. The methodology is intended to give workers in electronic structure the same computational...