المؤلفون: Ulbrich, Michael, Wen, Zaiwen, Yang, Chao, Klockner, Dennis, Lu, Zhaosong

المساهمون: Ulbrich, M (reprint author), Tech Univ Munich, Dept Math, Chair Math Optimizat, D-85747 Garching, Germany., Tech Univ Munich, Dept Math, Chair Math Optimizat, D-85747 Garching, Germany., Peking Univ, Beijing Int Ctr Math Res, Beijing 100871, Peoples R China., Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Computat Res Div, Berkeley, CA 94720 USA., Simon Fraser Univ, Dept Math, Burnaby, BC V5A 1S6, Canada.

المصدر: EI ; SCI

مصطلحات موضوعية: ensemble density functional theory, Kohn-Sham total energy minimization, orthogonality/spherical constraints, proximal gradient method, ELECTRONIC-STRUCTURE CALCULATIONS, INITIO MOLECULAR-DYNAMICS, TOTAL-ENERGY CALCULATIONS, TRUST-REGION METHODS, KOHN-SHAM EQUATIONS, MATRIX SEARCH, HARTREE-FOCK, OPTIMIZATION, MINIMIZATION, ALGORITHM

العلاقة: SIAM JOURNAL ON SCIENTIFIC COMPUTING.2015,37,(4),A1975-A2002.; 1314845; http://hdl.handle.net/20.500.11897/421062Test; WOS:000360698000016

الإتاحة: https://doi.org/20.500.11897/421062Test
https://doi.org/10.1137/14098973XTest
https://hdl.handle.net/20.500.11897/421062Test

المؤلفون: Zhang, Xin, Zhu, Jinwei, Wen, Zaiwen, Zhou, Aihui

المساهمون: Zhang, X (reprint author), Chinese Acad Sci, Acad Math & Syst Sci, LSEC, Inst Computat Math & Sci Engn Comp, Beijing 100190, Peoples R China., Chinese Acad Sci, Acad Math & Syst Sci, LSEC, Inst Computat Math & Sci Engn Comp, Beijing 100190, Peoples R China., Peking Univ, Beijing Int Ctr Math Res, Beijing 100871, Peoples R China.

المصدر: SCI ; EI

مصطلحات موضوعية: density functional model, electronic structure calculation, gradient type methods, nonlinear eigenvalue problem, total energy minimization, DENSITY-FUNCTIONAL THEORY, FINITE-DIMENSIONAL APPROXIMATIONS, MULTIRESOLUTION QUANTUM-CHEMISTRY, TOTAL-ENERGY CALCULATIONS, GROUND-STATE SOLUTION, TRUST-REGION METHODS, KOHN-SHAM EQUATION, EIGENVALUE PROBLEMS, ELEMENT-METHOD, HARTREE-FOCK

العلاقة: SIAM JOURNAL ON SCIENTIFIC COMPUTING.2014,36,(3),C265-C289.; 798166; http://hdl.handle.net/20.500.11897/390534Test; WOS:000338783300036

الإتاحة: https://doi.org/20.500.11897/390534Test
https://doi.org/10.1137/130932934Test
https://hdl.handle.net/20.500.11897/390534Test