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Conference Paper: Accelerated One-Step Density Matrix Renormalization Group Self-Consistent Field Method
Title | Accelerated One-Step Density Matrix Renormalization Group Self-Consistent Field Method |
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Authors | |
Issue Date | 2017 |
Citation | The 10th International Conference on Computational Physics (ICCP10), Macau, 16-20 January 2017 How to Cite? |
Abstract | CASSCF (Complete Active Space Self-Consistent Field) computes the exact FCI (Full-Configuration Interaction) wavefunction for valence electrons within a user-designated active space, and becomes a standard multi-reference method for computing non-dynamic electronic correlations of strongly correlated molecule. DMRG (Density Matrix Renormalization Group)-based CASSCF (DMRGSCF) allows to treat a large active space which is beyond the limit of conventional CASSCF. However, all reported DMRGSCF methods in literature are based on the two-step optimization in which molecular orbitals (MOs) and CI wavefunction parameters are optimized separately. Apparently the caveat in any two-step procedure is that when orbitals and wavefunction are strongly coupled, or an active space is not wisely chosen, it leads to a rather slow iterative convergence and sometimes even a serious divergence problem. In this talk, I will present our recent progress in developing a one-step DMRGSCF procedure in which the second-order optimization is carried out for both MOs and wavefunctions simultaneously. Our algorithm, implementation and numerical results will be discussed to demonstrate an accelerated convergence of otherwise challenging examples. |
Description | A2. Electronic Structure Methods and Their Applications: no. A2-16 (invited) |
Persistent Identifier | http://hdl.handle.net/10722/250709 |
DC Field | Value | Language |
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dc.contributor.author | Yang, J | - |
dc.date.accessioned | 2018-01-24T08:16:05Z | - |
dc.date.available | 2018-01-24T08:16:05Z | - |
dc.date.issued | 2017 | - |
dc.identifier.citation | The 10th International Conference on Computational Physics (ICCP10), Macau, 16-20 January 2017 | - |
dc.identifier.uri | http://hdl.handle.net/10722/250709 | - |
dc.description | A2. Electronic Structure Methods and Their Applications: no. A2-16 (invited) | - |
dc.description.abstract | CASSCF (Complete Active Space Self-Consistent Field) computes the exact FCI (Full-Configuration Interaction) wavefunction for valence electrons within a user-designated active space, and becomes a standard multi-reference method for computing non-dynamic electronic correlations of strongly correlated molecule. DMRG (Density Matrix Renormalization Group)-based CASSCF (DMRGSCF) allows to treat a large active space which is beyond the limit of conventional CASSCF. However, all reported DMRGSCF methods in literature are based on the two-step optimization in which molecular orbitals (MOs) and CI wavefunction parameters are optimized separately. Apparently the caveat in any two-step procedure is that when orbitals and wavefunction are strongly coupled, or an active space is not wisely chosen, it leads to a rather slow iterative convergence and sometimes even a serious divergence problem. In this talk, I will present our recent progress in developing a one-step DMRGSCF procedure in which the second-order optimization is carried out for both MOs and wavefunctions simultaneously. Our algorithm, implementation and numerical results will be discussed to demonstrate an accelerated convergence of otherwise challenging examples. | - |
dc.language | eng | - |
dc.relation.ispartof | The 10th International Conference on Computational Physics (ICCP10), 2017 | - |
dc.title | Accelerated One-Step Density Matrix Renormalization Group Self-Consistent Field Method | - |
dc.type | Conference_Paper | - |
dc.identifier.email | Yang, J: juny@hku.hk | - |
dc.identifier.authority | Yang, J=rp02186 | - |
dc.identifier.hkuros | 277047 | - |