Embedded density functional theory for covalently bonded and strongly interacting subsystems
出版年份 2011 全文链接
标题
Embedded density functional theory for covalently bonded and strongly interacting subsystems
作者
关键词
-
出版物
JOURNAL OF CHEMICAL PHYSICS
Volume 134, Issue 16, Pages 164108
出版商
AIP Publishing
发表日期
2011-04-30
DOI
10.1063/1.3582913
参考文献
相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。- Derivation of the supermolecular interaction energy from the monomer densities in the density functional theory
- (2010) Łukasz Rajchel et al. CHEMICAL PHYSICS LETTERS
- The weak covalent bond in NgAuF (Ng=Ar, Kr, Xe): A challenge for subsystem density functional theory
- (2010) S. Maya Beyhan 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
- Modeling Solvatochromic Shifts Using the Orbital-Free Embedding Potential at Statistically Mechanically Averaged Solvent Density
- (2010) Jakub W. Kaminski et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Partition density-functional theory
- (2010) Peter Elliott et al. PHYSICAL REVIEW A
- Density Functional Theory Approach to Noncovalent Interactions via Monomer Polarization and Pauli Blockade
- (2010) Łukasz Rajchel et al. PHYSICAL REVIEW LETTERS
- Numerical Methods for Electronic Structure Calculations of Materials
- (2010) Yousef Saad et al. SIAM REVIEW
- A density-division embedding potential inversion technique
- (2009) O. Roncero et al. JOURNAL OF CHEMICAL PHYSICS
- Local correlation calculations using standard and renormalized coupled-cluster approaches
- (2009) Wei Li et al. JOURNAL OF CHEMICAL PHYSICS
- Performance of Kinetic Energy Functionals for Interaction Energies in a Subsystem Formulation of Density Functional Theory
- (2009) Andreas W. Götz et al. Journal of Chemical Theory and Computation
- Analysis of electron density distributions from subsystem density functional theory applied to coordination bonds
- (2008) Samuel Fux et al. CHEMICAL PHYSICS LETTERS
- A subsystem density-functional theory approach for the quantum chemical treatment of proteins
- (2008) Christoph R. Jacob et al. JOURNAL OF CHEMICAL PHYSICS
- An inversion technique for the calculation of embedding potentials
- (2008) O. Roncero et al. JOURNAL OF CHEMICAL PHYSICS
- Calculation of local excitations in large systems by embedding wave-function theory in density-functional theory
- (2008) André Severo Pereira Gomes et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Eigenvalue computation for unitary rank structured matrices
- (2007) Steven Delvaux et al. JOURNAL OF COMPUTATIONAL AND APPLIED MATHEMATICS
- A flexible implementation of frozen-density embedding for use in multilevel simulations
- (2007) Christoph R. Jacob et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
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