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- W2026246211 endingPage "434001" @default.
- W2026246211 startingPage "434001" @default.
- W2026246211 abstract "The path-integral renormalization group and direct energy minimization method of practical first-principles electronic structure calculations for multi-body systems within the framework of the real-space finite-difference scheme are introduced. These two methods can handle higher dimensional systems with consideration of the correlation effect. Furthermore, they can be easily extended to the multicomponent quantum systems which contain more than two kinds of quantum particles. The key to the present methods is employing linear combinations of nonorthogonal Slater determinants (SDs) as multi-body wavefunctions. As one of the noticeable results, the same accuracy as the variational Monte Carlo method is achieved with a few SDs. This enables us to study the entire ground state consisting of electrons and nuclei without the need to use the Born-Oppenheimer approximation. Recent activities on methodological developments aiming towards practical calculations such as the implementation of auxiliary field for Coulombic interaction, the treatment of the kinetic operator in imaginary-time evolutions, the time-saving double-grid technique for bare-Coulomb atomic potentials and the optimization scheme for minimizing the total-energy functional are also introduced. As test examples, the total energy of the hydrogen molecule, the atomic configuration of the methylene and the electronic structures of two-dimensional quantum dots are calculated, and the accuracy, availability and possibility of the present methods are demonstrated." @default.
- W2026246211 created "2016-06-24" @default.
- W2026246211 creator A5008928388 @default.
- W2026246211 creator A5056679149 @default.
- W2026246211 creator A5068822477 @default.
- W2026246211 creator A5085151957 @default.
- W2026246211 date "2011-10-13" @default.
- W2026246211 modified "2023-10-12" @default.
- W2026246211 title "Real-space finite-difference approach for multi-body systems: path-integral renormalization group method and direct energy minimization method" @default.
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