Orthogonality of embedded wave functions for different states in frozen-density embedding theory
Published 2015 View Full Article
- Home
- Publications
- Publication Search
- Publication Details
Title
Orthogonality of embedded wave functions for different states in frozen-density embedding theory
Authors
Keywords
-
Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 143, Issue 16, Pages 164106
Publisher
AIP Publishing
Online
2015-10-27
DOI
10.1063/1.4933372
References
Ask authors/readers for more resources
Related references
Note: Only part of the references are listed.- 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
- Self-consistent embedding of density-matrix renormalization group wavefunctions in a density functional environment
- (2015) Thomas Dresselhaus 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
- Part and whole in wavefunction/DFT embedding
- (2015) Thomas Dresselhaus et al. THEORETICAL CHEMISTRY ACCOUNTS
- Wavefunction in Density Functional Theory Embedding for Excited States: Which Wavefunctions, which Densities?
- (2014) Csaba Daday et al. CHEMPHYSCHEM
- Analytical gradients of complete active space self-consistent field energies using Cholesky decomposition: Geometry optimization and spin-state energetics of a ruthenium nitrosyl complex
- (2014) Mickaël G. Delcey et al. JOURNAL OF CHEMICAL PHYSICS
- Embedding potentials for excited states of embedded species
- (2014) Tomasz A. Wesolowski JOURNAL OF CHEMICAL PHYSICS
- Coupled-cluster frozen-density embedding using resolution of the identity methods
- (2014) Sebastian Höfener JOURNAL OF COMPUTATIONAL CHEMISTRY
- Analytical gradients of the second-order Møller-Plesset energy using Cholesky decompositions
- (2013) Jonas Boström et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Solvatochromic shifts from coupled-cluster theory embedded in density functional theory
- (2013) Sebastian Höfener et al. JOURNAL OF CHEMICAL PHYSICS
- State-Specific Embedding Potentials for Excitation-Energy Calculations
- (2013) Csaba Daday et al. Journal of Chemical Theory and Computation
- 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
- Analytical Gradients of Hartree–Fock Exchange with Density Fitting Approximations
- (2012) Jonas Boström et al. Journal of Chemical Theory and Computation
- Coupled Cluster and Møller–Plesset Perturbation Theory Calculations of Noncovalent Intermolecular Interactions using Density Fitting with Auxiliary Basis Sets from Cholesky Decompositions
- (2012) Jonas Boström et al. Journal of Chemical Theory and Computation
- MOLCAS-a software for multiconfigurational quantum chemistry calculations
- (2012) Francesco Aquilante et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Quantum mechanical modeling of electronic excitations in metal oxides: Magnesia as a prototype
- (2011) Dalal K. Kanan et al. CHEMICAL PHYSICS LETTERS
- Self-consistency in frozen-density embedding theory based calculations
- (2011) Francesco Aquilante et al. JOURNAL OF CHEMICAL PHYSICS
- Solvent-Induced Shifts in Electronic Spectra of Uracil
- (2011) Albert DeFusco et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Embedding theory for excited states
- (2010) Yuriy G. Khait 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
- Calibration of Cholesky Auxiliary Basis Sets for Multiconfigurational Perturbation Theory Calculations of Excitation Energies
- (2010) Jonas Boström et al. Journal of Chemical Theory and Computation
- Orbital-free effective embedding potential: Density-matrix functional theory case
- (2009) Katarzyna Pernal et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Linearized orbital-free embedding potential in self-consistent calculations
- (2009) Marcin Dułak et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- MOLCAS 7: The Next Generation
- (2009) Francesco Aquilante et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- On the Unusual Properties of Halogen Bonds: A Detailed ab Initio Study of X2−(H2O)1−5clusters (X = Cl and Br)
- (2009) Margarita I. Bernal-Uruchurtu et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Chromophore-specific theoretical spectroscopy: From subsystem density functional theory to mode-specific vibrational spectroscopy
- (2009) Johannes Neugebauer PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS
- Orbital-free effective embedding potential at nuclear cusps
- (2008) Juan Maria Garcia Lastra et al. JOURNAL OF CHEMICAL PHYSICS
- Excitation energies in density functional theory: An evaluation and a diagnostic test
- (2008) Michael J. G. Peach 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
- Embedding a multideterminantal wave function in an orbital-free environment
- (2008) Tomasz A. Wesołowski PHYSICAL REVIEW A
Find Funding. Review Successful Grants.
Explore over 25,000 new funding opportunities and over 6,000,000 successful grants.
ExplorePublish scientific posters with Peeref
Peeref publishes scientific posters from all research disciplines. Our Diamond Open Access policy means free access to content and no publication fees for authors.
Learn More