标题
Combining wavefunction frozen-density embedding with one-dimensional periodicity
作者
关键词
-
出版物
JOURNAL OF CHEMICAL PHYSICS
Volume 154, Issue 10, Pages 104114
出版商
AIP Publishing
发表日期
2021-03-10
DOI
10.1063/5.0041501
参考文献
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- (2020) Jing Liu et al. JOURNAL OF CHEMICAL PHYSICS
- The KOALA program: Wavefunction frozen‐density embedding
- (2020) Sebastian Höfener INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Twisting the TAPPs: Bay‐Substituted Non‐planar Tetraazapero‐pyrenes and their Reduced Anions
- (2019) Lutz Gade et al. CHEMISTRY-A EUROPEAN JOURNAL
- Frozen-density embedding employing configuration interaction as a subsystem method
- (2019) Nils Schieschke et al. MOLECULAR PHYSICS
- Projection-Based Correlated Wave Function in Density Functional Theory Embedding for Periodic Systems
- (2018) Dhabih V. Chulhai et al. Journal of Chemical Theory and Computation
- Charged-cell periodic DFT simulations via an impurity model based on density embedding: Application to the ionization potential of liquid water
- (2018) Johannes Tölle et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- eQE: An open-source density functional embedding theory code for the condensed phase
- (2017) Alessandro Genova et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- A hierarchy of local coupled cluster singles and doubles response methods for ionization potentials
- (2016) Gero Wälz et al. JOURNAL OF CHEMICAL PHYSICS
- Wave Function Frozen-Density Embedding: Coupled Excitations
- (2016) Sebastian Höfener et al. Journal of Chemical Theory and Computation
- Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules III: A Benchmark of GW Methods
- (2016) Joseph W. Knight et al. Journal of Chemical Theory and Computation
- Density functional theory for molecular and periodic systems using density fitting and continuous fast multipole method: Analytical gradients
- (2016) Roman Łazarski et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Wave-function frozen-density embedding: Approximate analytical nuclear ground-state gradients
- (2016) Johannes Heuser et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Frozen-Density Embedding Strategy for Multilevel Simulations of Electronic Structure
- (2015) Tomasz A. Wesolowski et al. CHEMICAL REVIEWS
- Density Functional Theory for Molecular and Periodic Systems Using Density Fitting and Continuous Fast Multipole Methods
- (2015) Roman Łazarski et al. Journal of Chemical Theory and Computation
- Multi-Scale Approach to Non-Adiabatic Charge Transport in High-Mobility Organic Semiconductors
- (2015) Alexander Heck et al. Journal of Chemical Theory and Computation
- 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
- Coupled-cluster frozen-density embedding using resolution of the identity methods
- (2014) Sebastian Höfener JOURNAL OF COMPUTATIONAL CHEMISTRY
- Towards systematically improvable models for actinides in condensed phase: the electronic spectrum of uranyl in Cs2UO2Cl4 as a test case
- (2013) André Severo Pereira Gomes et al. PHYSICAL CHEMISTRY 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
- Molecular properties via a subsystem density functional theory formulation: A common framework for electronic embedding
- (2012) Sebastian Höfener et al. JOURNAL OF CHEMICAL PHYSICS
- The electronic spectrum of CUONg4 (Ng = Ne, Ar, Kr, Xe): New insights in the interaction of the CUO molecule with noble gas matrices
- (2012) Paweł Tecmer et al. JOURNAL OF CHEMICAL PHYSICS
- Asymptotic Expansion for Electrostatic Embedding Integrals in QM/MM Calculations
- (2012) Aurelio Alvarez-Ibarra et al. Journal of Chemical Theory and Computation
- The GW-Method for Quantum Chemistry Applications: Theory and Implementation
- (2012) M. J. van Setten et al. Journal of Chemical Theory and Computation
- Seminumerical calculation of the Hartree-Fock exchange matrix: Application to two-component procedures and efficient evaluation of local hybrid density functionals
- (2012) Philipp Plessow et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Hot Electrons Do the Impossible: Plasmon-Induced Dissociation of H2 on Au
- (2012) Shaunak Mukherjee et al. NANO LETTERS
- Fragment-based quantum mechanical methods for periodic systems with Ewald summation and mean image charge convention for long-range electrostatic interactions
- (2012) Peng Zhang et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Benchmark ofGWmethods for azabenzenes
- (2012) Noa Marom et al. PHYSICAL REVIEW B
- Quantum mechanical modeling of electronic excitations in metal oxides: Magnesia as a prototype
- (2011) Dalal K. Kanan et al. CHEMICAL PHYSICS LETTERS
- Potential-functional embedding theory for molecules and materials
- (2011) Chen Huang et al. JOURNAL OF CHEMICAL PHYSICS
- Linear Scaling Hierarchical Integration Scheme for the Exchange-Correlation Term in Molecular and Periodic Systems
- (2011) Asbjörn M. Burow et al. Journal of Chemical Theory and Computation
- Aggregation and Contingent Metal/Surface Reactivity of 1,3,8,10-Tetraazaperopyrene (TAPP) on Cu(111)
- (2010) Manfred Matena et al. CHEMISTRY-A EUROPEAN JOURNAL
- Second Order Local Møller-Plesset Perturbation Theory for Periodic Systems: the CRYSCOR Code
- (2010) Denis Usvyat et al. ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS
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- (2009) Asbjörn M. Burow et al. JOURNAL OF CHEMICAL PHYSICS
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- (2008) Frank Neese et al. 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
- 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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