Kohn-Sham potentials from electron densities using a matrix representation within finite atomic orbital basis sets
出版年份 2018 全文链接
标题
Kohn-Sham potentials from electron densities using a matrix representation within finite atomic orbital basis sets
作者
关键词
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出版物
JOURNAL OF CHEMICAL PHYSICS
Volume 148, Issue 3, Pages 034105
出版商
AIP Publishing
发表日期
2018-01-19
DOI
10.1063/1.5005839
参考文献
相关参考文献
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- (2017) Jin Cheng et al. Journal of Chemical Theory and Computation
- Potential Functional Embedding Theory at the Correlated Wave Function Level. 2. Error Sources and Performance Tests
- (2017) Jin Cheng et al. Journal of Chemical Theory and Computation
- Accurate Reference Data for the Nonadditive, Noninteracting Kinetic Energy in Covalent Bonds
- (2017) Jonathan Nafziger et al. Journal of Chemical Theory and Computation
- Effective scheme for partitioning covalent bonds in density-functional embedding theory: From molecules to extended covalent systems
- (2016) Chen Huang et al. JOURNAL OF CHEMICAL PHYSICS
- Extending the density functional embedding theory to finite temperature and an efficient iterative method for solving for embedding potentials
- (2016) Chen Huang JOURNAL OF CHEMICAL PHYSICS
- No need for external orthogonality in subsystem density-functional theory
- (2016) Jan P. Unsleber et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Excitation energies from frozen-density embedding with accurate embedding potentials
- (2015) Denis G. Artiukhin et al. JOURNAL OF CHEMICAL PHYSICS
- Embedded Correlated Wavefunction Schemes: Theory and Applications
- (2014) Florian Libisch et al. ACCOUNTS OF CHEMICAL RESEARCH
- The static response function in Kohn-Sham theory: An appropriate basis for its matrix representation in case of finite AO basis sets
- (2014) Christian Kollmar et al. JOURNAL OF CHEMICAL PHYSICS
- Density-Based Partitioning Methods for Ground-State Molecular Calculations
- (2014) Jonathan Nafziger et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
- (2014) Yihan Shao et al. MOLECULAR PHYSICS
- Accurate and Efficient Approximation to the Optimized Effective Potential for Exchange
- (2013) Ilya G. Ryabinkin et al. PHYSICAL REVIEW LETTERS
- Unambiguous optimization of effective potentials in finite basis sets
- (2011) Christoph R. Jacob JOURNAL OF CHEMICAL PHYSICS
- Potential-functional embedding theory for molecules and materials
- (2011) Chen Huang et al. JOURNAL OF CHEMICAL PHYSICS
- Quantum mechanical embedding theory based on a unique embedding potential
- (2011) Chen Huang et al. JOURNAL OF CHEMICAL PHYSICS
- Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds
- (2010) Samuel Fux et al. JOURNAL OF CHEMICAL PHYSICS
- Exact nonadditive kinetic potentials for embedded density functional theory
- (2010) Jason D. Goodpaster et al. JOURNAL OF CHEMICAL PHYSICS
- A subsystem density-functional theory approach for the quantum chemical treatment of proteins
- (2008) Christoph R. Jacob et al. JOURNAL OF CHEMICAL PHYSICS
- Advances in Correlated Electronic Structure Methods for Solids, Surfaces, and Nanostructures
- (2007) Patrick Huang et al. Annual Review of Physical Chemistry
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