标题
Nonadditive kinetic potentials from inverted Kohn-Sham problem
作者
关键词
-
出版物
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
Volume 118, Issue 1, Pages e25410
出版商
Wiley
发表日期
2017-06-13
DOI
10.1002/qua.25410
参考文献
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- (2017) Jonathan Nafziger et al. Journal of Chemical Theory and Computation
- Frozen-density embedding theory with average solvent charge densities from explicit atomistic simulations
- (2016) Andrey Laktionov et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- External orthogonality in subsystem time-dependent density functional theory
- (2016) Dhabih V. Chulhai et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- No need for external orthogonality in subsystem density-functional theory
- (2016) Jan P. Unsleber et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Frozen-Density Embedding Strategy for Multilevel Simulations of Electronic Structure
- (2015) Tomasz A. Wesolowski et al. CHEMICAL REVIEWS
- Excitation energies from frozen-density embedding with accurate embedding potentials
- (2015) Denis G. Artiukhin et al. JOURNAL OF CHEMICAL PHYSICS
- Density-Difference-Driven Optimized Embedding Potential Method To Study the Spectroscopy of Br2 in Water Clusters
- (2015) Octavio Roncero et al. Journal of Chemical Theory and Computation
- Density Differences in Embedding Theory with External Orbital Orthogonality
- (2014) Patrick K. Tamukong et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Optimized unrestricted Kohn–Sham potentials from ab initio spin densities
- (2013) Katharina Boguslawski et al. JOURNAL OF CHEMICAL PHYSICS
- How to choose the frozen density in Frozen-Density Embedding Theory-based numerical simulations of local excitations?
- (2013) Marie Humbert-Droz et al. THEORETICAL CHEMISTRY ACCOUNTS
- Subsystem density-functional theory
- (2013) Christoph R. Jacob et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Exact non-additive kinetic potentials in realistic chemical systems
- (2012) Piotr de Silva et al. JOURNAL OF CHEMICAL PHYSICS
- Density functional theory embedding for correlated wavefunctions: Improved methods for open-shell systems and transition metal complexes
- (2012) Jason D. Goodpaster et al. JOURNAL OF CHEMICAL PHYSICS
- Pure-state noninteractingv-representability of electron densities from Kohn-Sham calculations with finite basis sets
- (2012) Piotr de Silva et al. PHYSICAL REVIEW A
- Unambiguous optimization of effective potentials in finite basis sets
- (2011) Christoph R. Jacob JOURNAL OF CHEMICAL PHYSICS
- Embedded density functional theory for covalently bonded and strongly interacting subsystems
- (2011) Jason D. Goodpaster 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
- 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
- Orbital-free effective embedding potential: Density-matrix functional theory case
- (2009) Katarzyna Pernal et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- A density-division embedding potential inversion technique
- (2009) O. Roncero et al. JOURNAL OF CHEMICAL PHYSICS
- Fully Numerical All-Electron Solutions of the Optimized Effective Potential Equation for Diatomic Molecules
- (2009) Adi Makmal et al. Journal of Chemical Theory and Computation
- 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
- Density Functional Partition Theory with Fractional Occupations
- (2009) Peter Elliott et al. Journal of Chemical Theory and Computation
- Chromophore-specific theoretical spectroscopy: From subsystem density functional theory to mode-specific vibrational spectroscopy
- (2009) Johannes Neugebauer PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS
- Analysis of electron density distributions from subsystem density functional theory applied to coordination bonds
- (2008) Samuel Fux et al. CHEMICAL PHYSICS LETTERS
- Optimized effective potentials from arbitrary basis sets
- (2008) Tim Heaton-Burgess et al. JOURNAL OF CHEMICAL PHYSICS
- Relation between exchange-only optimized potential and Kohn–Sham methods with finite basis sets, and effect of linearly dependent products of orbital basis functions
- (2008) Andreas Görling et al. JOURNAL OF CHEMICAL PHYSICS
- Orbital-free effective embedding potential at nuclear cusps
- (2008) Juan Maria Garcia Lastra et al. JOURNAL OF CHEMICAL PHYSICS
- An inversion technique for the calculation of embedding potentials
- (2008) O. Roncero et al. JOURNAL OF CHEMICAL PHYSICS
- Embedded Configuration Interaction Description of CO on Cu(111): Resolution of the Site Preference Conundrum
- (2008) Sahar Sharifzadeh et al. Journal of Physical Chemistry C
- The energy-differences based exact criterion for testing approximations to the functional for the kinetic energy of non-interacting electrons
- (2008) Yves A Bernard et al. Journal of Physics A-Mathematical and Theoretical
- Embedding a multideterminantal wave function in an orbital-free environment
- (2008) Tomasz A. Wesołowski PHYSICAL REVIEW A
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