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Optimizing Single Slater Determinant for Electronic Hamiltonian with Lagrange Multipliers and Newton-Raphson Methods as an Alternative to Ground State Calculations via Hartree-Fock Self Consistent Field

机译：利用拉格朗日乘数和Newton-Raphson方法优化电子Hamiltonian的单个坡道决定因素，作为通过Hartree-Fock自我一致领域的地面状态计算的替代方案

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Sandor Kristyan;
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1. Sparse Projected-Gradient Method As a Linear-Scaling Low-Memory Alternative to Diagonalization in Self-Consistent Field Electronic Structure Calculations [J] . Ernesto G. Birgin, J. M. Martinez, Leandro Martinez Journal of chemical theory and computation: JCTC . 2013,第2期

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2. On the distributed Lagrange multiplier/fictitious domain method for rigid-particle-laden flows: a proposition for an alternative formulation of the Lagrange multipliers [J] . S. G. Yiantsios International Journal for Numerical Methods in Fluids . 2012,第8期

机译：关于载有刚性粒子的流的分布式Lagrange乘子/虚拟域方法：Lagrange乘子的替代公式的命题
3. Projector Monte Carlo method based on Slater determinants: a new sampling method for singlet state calculations [J] . Yuhki Ohtsuka, Shigeru Nagase Theoretical Chemistry Accounts . 2011,第2a3期

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4. Optimizing single Slater determinant for electronic Hamiltonian with Lagrange multipliers and Newton-Raphson methods as an alternative to ground state calculations via Hartree-Fock self consistent field [C] . Sandor Kristyan International Conference of Numerical Analysis and Applied Mathematics . 2019

机译：利用拉格朗日乘数和Newton-Raphson方法优化电子Hamiltonian的单个坡道决定因素，作为通过Hartree-Fock自我一致领域的地面状态计算的替代方案
5. Single-Determinant Theory of Electronic Excited States and Many-Electron Integrals for Explicitly Correlated Methods [D] . Barca, Giuseppe Maria Junior 2017

机译：显式相关方法的电子激发态单决定论和多电子积分
6. Essentially exact ground-state calculations by superpositions of nonorthogonal Slater determinants [O] . Hidekazu Goto, Masashi Kojo, Akira Sasaki, 2013

机译：非正交Slater行列式叠加的本质上精确的基态计算
7. Optimizing single Slater determinant for electronic Hamiltonian with Lagrange multipliers and Newton-Raphson methods as an alternative to ground state calculations via Hartree-Fock self consistent field [O] . Sandor Kristyan 2019

机译：利用拉格朗日乘数和Newton-Raphson方法优化电子Hamiltonian的单个坡道决定因素，作为通过Hartree-Fock自我一致领域的地面状态计算的替代方案
8. Coupled-Cluster Singles, Doubles, and Triples Calculations with Hartree-Fock andBrueckner Orbital Reference Determinants: A comparative Study [R] . Watts, J. D., Bartlett, R. J. 1994

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Optimizing Single Slater Determinant for Electronic Hamiltonian with Lagrange Multipliers and Newton-Raphson Methods as an Alternative to Ground State Calculations via Hartree-Fock Self Consistent Field

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