Related references
Note: Only part of the references are listed.Analytical gradients for excitation energies from frozen-density embedding
Arseny Kovyrshin et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2016)
Extension of the fragment molecular orbital method to treat large open-shell systems in solution
Hiroya Nakata et al.
CHEMICAL PHYSICS LETTERS (2015)
Frozen-Density Embedding Strategy for Multilevel Simulations of Electronic Structure
Tomasz A. Wesolowski et al.
CHEMICAL REVIEWS (2015)
Fragment-based treatment of delocalization and static correlation errors in density-functional theory
Jonathan Nafziger et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Performance of Frozen Density Embedding for Modeling Hole Transfer Reactions
Pablo Ramos et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2015)
Exploiting the locality of periodic subsystem density-functional theory: efficient sampling of the Brillouin zone
Alessandro Genova et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2015)
Subsystem density-functional theory as an effective tool for modeling ground and excited states, their dynamics and many-body interactions
Alisa Krishtal et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2015)
Pseudopotentials for high-throughput DFT calculations
Kevin F. Garrity et al.
COMPUTATIONAL MATERIALS SCIENCE (2014)
Periodic subsystem density-functional theory
Alessandro Genova et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
On asymptotic behavior of density functional theory (vol 139, 024104, 2013)
Wojciech Cencek et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
The individual and collective effects of exact exchange and dispersion interactions on the ab initio structure of liquid water
Robert A. DiStasio et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Dispersion corrected RPBE studies of liquid water
Katrin Forster-Tonigold et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Describing long-range charge-separation processes with subsystem density-functional theory
Alisa Solovyeva et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Quantifying Environmental Effects on the Decay of Hole Transfer Couplings in Biosystems
Pablo Ramos et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)
Density-Based Partitioning Methods for Ground-State Molecular Calculations
Jonathan Nafziger et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2014)
One-electron self-interaction and the asymptotics of the Kohn-Sham potential: an impaired relation
Tobias Schmidt et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2014)
Derivatives of the approximated electrostatic potentials in unrestricted Hartree-Fock based on the fragment molecular orbital method and an application to polymer radicals
Hiroya Nakata et al.
THEORETICAL CHEMISTRY ACCOUNTS (2014)
Subsystem density-functional theory
Christoph R. Jacob et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2014)
Benchmark oxygen-oxygen pair-distribution function of ambient water from x-ray diffraction measurements with a wide Q-range
Lawrie B. Skinner et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
An accurate and linear-scaling method for calculating charge-transfer excitation energies and diabatic couplings
Michele Pavanello et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
On asymptotic behavior of density functional theory
Wojciech Cencek et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Development of a First Principles Water Potential with Flexible Monomers: Dimer Potential Energy Surface, VRT Spectrum, and Second Virial Coefficient
Volodymyr Babin et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
Calculating Hyperfine Couplings in Large Ionic Crystals Containing Hundreds of QM Atoms: Subsystem DFT Is the Key
Ruslan Kevorkyants et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2013)
Microscopic properties of liquid water from combined ab initio molecular dynamics and energy decomposition studies
Rustam Z. Khaliullin et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2013)
Fragmentation Methods: A Route to Accurate Calculations on Large Systems
Mark S. Gordon et al.
CHEMICAL REVIEWS (2012)
Spin densities from subsystem density-functional theory: Assessment and application to a photosynthetic reaction center complex model
Alisa Solovyeva et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Perspective on density functional theory
Kieron Burke
JOURNAL OF CHEMICAL PHYSICS (2012)
Origin of the Energy Barrier to Chemical Reactions of O2 on Al(111): Evidence for Charge Transfer, Not Spin Selection
Florian Libisch et al.
PHYSICAL REVIEW LETTERS (2012)
Modelling charge transfer reactions with the frozen density embedding formalism
Michele Pavanello et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
First principles study of adsorption of O2 on Al surface with hybrid functionals
Heng-Rui Liu et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Generalized Gradient Approximations of the Noninteracting Kinetic Energy from the Semiclassical Atom Theory: Rationalization of the Accuracy of the Frozen Density Embedding Theory for Nonbonded Interactions
S. Laricchia et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
Wide-angle X-ray diffraction and molecular dynamics study of medium-range order in ambient and hot water
Congcong Huang et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)
Signatures of nonadiabatic O-2 dissociation at Al(111): First-principles fewest-switches study
Christian Carbogno et al.
PHYSICAL REVIEW B (2010)
Electron Donation in the Water-Water Hydrogen Bond
Rustam Z. Khaliullin et al.
CHEMISTRY-A EUROPEAN JOURNAL (2009)
Prediction of charge-transfer excitations in coumarin-based dyes using a range-separated functional tuned from first principles
Tamar Stein et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Revisiting Molecular Dissociation in Density Functional Theory: A Simple Model
David G. Tempel et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
Static and Dynamical Properties of Liquid Water from First Principles by a Novel Car-Parrinello-like Approach
Thomas D. Kuehne et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
Deleterious Effects of Long-Range Self-Repulsion on the Density Functional Description of O2 Sticking on Aluminum
Ester Livshits et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2009)
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
Paolo Giannozzi et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2009)
Density functional theory for transition metals and transition metal chemistry
Christopher J. Cramer et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2009)
Hybrid ab initio Kohn-Sham density functional theory/frozen-density orbital-free density functional theory simulation method suitable for biological systems
Miroslav Hodak et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Software news and update a flexible implementation of frozen-density embedding for use in multilevel Simulations
Christoph R. Jacob et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2008)
Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections
Jeng-Da Chai et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)
Quantum differences between heavy and light water
A. K. Soper et al.
PHYSICAL REVIEW LETTERS (2008)
Insights into current limitations of density functional theory
Aron J. Cohen et al.
SCIENCE (2008)
Equilibrium geometries of noncovalently bound intermolecular complexes derived from subsystem formulation of density functional theory
Marcin Dulak et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2007)
Dynamical properties of liquid water from ab initio molecular dynamics performed in the complete basis set limit
Hee-Seung Lee et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Extracting electron transfer coupling elements from constrained density functional theory
Qin Wu et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Self-consistent embedding theory for locally correlated configuration interaction wave functions in condensed matter
Patrick Huang et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Density functional embedding for molecular systems
M Iannuzzi et al.
CHEMICAL PHYSICS LETTERS (2006)
Direct optimization method to study constrained systems within density-functional theory
Q Wu et al.
PHYSICAL REVIEW A (2005)
Quantifying the effects of the self-interaction error in DFT: When do the delocalized states appear?
M Lundberg et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Dissociation of O2 at Al(111):: The role of spin selection rules -: art. no. 036104
J Behler et al.
PHYSICAL REVIEW LETTERS (2005)
Effects of partially quenched orbital angular momentum on the microwave spectrum and magnetic hyperfine splitting in the OH-water complex
CS Brauer et al.
CHEMICAL PHYSICS LETTERS (2005)
A molecular dynamics study of the hydroxyl radical in solution applying self-interaction-corrected density functional methods
J VandeVondele et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)
Asymptotic correction of the exchange-correlation kernel of time-dependent density functional theory for long-range charge-transfer excitations
O Gritsenko et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Ab initio molecular dynamics simulation of the OH• radical in liquid water
P Vassilev et al.
CHEMICAL PHYSICS LETTERS (2004)
Molecular dynamics study of electron gas models for liquid water
D Barker et al.
MOLECULAR PHYSICS (2003)
On the required shape corrections to the local density and generalized gradient approximations to the Kohn-Sham potentials for molecular response calculations of (hyper)polarizabilities and excitation energies
M Grüning et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Periodic density functional embedding theory for complete active space self-consistent field and configuration interaction calculations: Ground and excited states
T Kluner et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Properties of CO adsorbed in ZSM5 zeolite: Density functional theory study using the embedding scheme based on electron density partitioning
TA Wesolowski et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Prediction of electronic excited states of adsorbates on metal surfaces from first principles
T Klüner et al.
PHYSICAL REVIEW LETTERS (2001)
What can x-ray scattering tell us about the radial distribution functions of water?
JM Sorenson et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Share Paper
