Implementation of density functional embedding theory within the projector-augmented-wave method and applications to semiconductor defect states
出版年份 2015 全文链接
标题
Implementation of density functional embedding theory within the projector-augmented-wave method and applications to semiconductor defect states
作者
关键词
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出版物
JOURNAL OF CHEMICAL PHYSICS
Volume 143, Issue 10, Pages 102806
出版商
AIP Publishing
发表日期
2015-06-17
DOI
10.1063/1.4922260
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- (2015) Alisa Krishtal et al. JOURNAL OF PHYSICS-CONDENSED MATTER
- Embedded Correlated Wavefunction Schemes: Theory and Applications
- (2014) Florian Libisch et al. ACCOUNTS OF CHEMICAL RESEARCH
- Periodic subsystem density-functional theory
- (2014) Alessandro Genova et al. JOURNAL OF CHEMICAL PHYSICS
- The state and future prospects of kesterite photovoltaics
- (2013) Alex Polizzotti et al. Energy & Environmental Science
- Accurate basis set truncation for wavefunction embedding
- (2013) Taylor A. Barnes et al. JOURNAL OF CHEMICAL PHYSICS
- Electron-Transfer-Induced Dissociation of H2on Gold Nanoparticles: Excited-State Potential Energy SurfacesviaEmbedded Correlated Wavefunction Theory
- (2013) Florian Libisch et al. ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS
- Subsystem density-functional theory
- (2013) Christoph R. Jacob et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- 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
- Hot Electrons Do the Impossible: Plasmon-Induced Dissociation of H2 on Au
- (2012) Shaunak Mukherjee et al. NANO LETTERS
- Towards an exact description of electronic wavefunctions in real solids
- (2012) George H. Booth et al. NATURE
- Origin of the Energy Barrier to Chemical Reactions ofO2on Al(111): Evidence for Charge Transfer, Not Spin Selection
- (2012) Florian Libisch et al. PHYSICAL REVIEW LETTERS
- Point Defects in Oxides: Tailoring Materials Through Defect Engineering
- (2011) Harry L. Tuller et al. Annual Review of Materials Research
- Quantum mechanical modeling of electronic excitations in metal oxides: Magnesia as a prototype
- (2011) Dalal K. Kanan et al. CHEMICAL PHYSICS LETTERS
- Unambiguous optimization of effective potentials in finite basis sets
- (2011) Christoph R. Jacob JOURNAL OF CHEMICAL PHYSICS
- Molecular binding energies from partition density functional theory
- (2011) Jonathan Nafziger et al. JOURNAL OF CHEMICAL PHYSICS
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- (2011) Chen Huang et al. JOURNAL OF CHEMICAL PHYSICS
- NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
- (2010) M. Valiev et al. COMPUTER PHYSICS COMMUNICATIONS
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- (2010) Dmitrij Rappoport et al. JOURNAL OF CHEMICAL PHYSICS
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- Gaussian basis set of double zeta quality for atoms Rb through Xe: application in non-relativistic and relativistic calculations of atomic and molecular properties
- (2010) C.L. Barros et al. MOLECULAR PHYSICS
- ABINIT: First-principles approach to material and nanosystem properties
- (2009) X. Gonze et al. COMPUTER PHYSICS COMMUNICATIONS
- Augmented Gaussian basis sets of double and triple zeta valence qualities for the atoms K and Sc–Kr: Applications in HF, MP2, and DFT calculations of molecular electric properties
- (2009) G.G. Camiletti et al. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
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- (2009) Christoph Freysoldt et al. PHYSICAL REVIEW LETTERS
- Rotationally invariant ab initio evaluation of Coulomb and exchange parameters for DFT+U calculations
- (2008) Nicholas J. Mosey 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
- Implementation of the projector augmented-wave method in the ABINIT code: Application to the study of iron under pressure
- (2007) Marc Torrent et al. COMPUTATIONAL MATERIALS SCIENCE
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