Related references
Note: Only part of the references are listed.Environment Effects on X-Ray Absorption Spectra With Quantum Embedded Real-Time Time-Dependent Density Functional Theory Approaches
Matteo De Santis et al.
FRONTIERS IN CHEMISTRY (2022)
TheKOALAprogram: Wavefunction frozen-density embedding
Sebastian Hoefener
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2021)
Core level photoelectron spectroscopy of heterogeneous reactions at liquid-vapor interfaces: Current status, challenges, and prospects
Remi Dupuy et al.
JOURNAL OF CHEMICAL PHYSICS (2021)
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
Evgeny Epifanovsky et al.
JOURNAL OF CHEMICAL PHYSICS (2021)
Quantum embedding for material chemistry based on domain separation and open subsystems
Martin A. Mosquera et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2020)
BDF: A relativistic electronic structure program package
Yong Zhang et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
PyBERTHART: A Relativistic Real-Time Four-Component TDDFT Implementation Using Prototyping Techniques Based on Python
Matteo De Santis et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)
Nonlocal Subsystem Density Functional Theory
Wenhui Mi et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2020)
Embedding Methods for Quantum Chemistry: Applications from Materials to Life Sciences
Leighton O. Jones et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2020)
Investigating solvent effects on the magnetic properties of molybdate ions (MoO42-) with relativistic embedding
Loic Halbert et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2020)
Frozen-density embedding-based many-body expansions
Daniel Schmitt-Monreal et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2020)
BERTHA: Implementation of a four-component Dirac-Kohn-Sham relativistic framework
Leonardo Belpassi et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
ReSpect: Relativistic spectroscopy DFT program package
Michal Repisky et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
The DIRAC code for relativistic molecular calculations
Trond Saue et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
Environmental Effects with Frozen-Density Embedding in Real-Time Time-Dependent Density Functional Theory Using Localized Basis Functions
Matteo De Santis et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)
The periodic table and the physics that drives it
Peter Schwerdtfeger et al.
NATURE REVIEWS CHEMISTRY (2020)
BERTHA and PyBERTHA: State of the Art for Full Four-Component Dirac-Kohn-Sham Calculations
Loriano Storchi et al.
PARALLEL COMPUTING: TECHNOLOGY TRENDS (2020)
The missing pieces of the PuO2 nanoparticle puzzle
Evgeny Gerber et al.
NANOSCALE (2020)
Projection-Based Wavefunction-in-DFT Embedding
Sebastian J. R. Lee et al.
ACCOUNTS OF CHEMICAL RESEARCH (2019)
Exact subsystem time-dependent density-functional theory
Johannes Toelle et al.
JOURNAL OF CHEMICAL PHYSICS (2019)
Performance of Semilocal Kinetic Energy Functionals for Orbital-Free Density Functional Theory
Lucian A. Constantin et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)
Inter-subsystem charge-transfer excitations in exact subsystem time-dependent density-functional theory
Johannes Toelle et al.
JOURNAL OF CHEMICAL PHYSICS (2019)
Colloquium: Superheavy elements: Oganesson and beyond
S. A. Giuliani et al.
REVIEWS OF MODERN PHYSICS (2019)
SERENITY: A Subsystem Quantum Chemistry Program
Jan P. Unsleber et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2018)
Semilocal Pauli-Gaussian Kinetic Functionals for Orbital-Free Density Functional Theory Calculations of Solids
Lucian A. Constantin et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2018)
Constructing a non-additive non-interacting kinetic energy functional approximation for covalent bonds from exact conditions
Kaili Jiang et al.
JOURNAL OF CHEMICAL PHYSICS (2018)
Predictive Simulations of Ionization Energies of Solvated Halide Ions with Relativistic Embedded Equation of Motion Coupled Cluster Theory
Yassine Bouchafra et al.
PHYSICAL REVIEW LETTERS (2018)
Ultrafast Elementary Photochemical Processes of Organic Molecules in Liquid Solution
Tatu Kumpulainen et al.
CHEMICAL REVIEWS (2017)
eQE: An open-source density functional embedding theory code for the condensed phase
Alessandro Genova et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2017)
On the calculation of second-order magnetic properties using subsystem approaches in a relativistic framework
Malgorzata Olejniczak et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2017)
Quantum Embedding Theories
Qinaing Sun et al.
ACCOUNTS OF CHEMICAL RESEARCH (2016)
Exact density functional and wave function embedding schemes based on orbital localization
Bence Hegely et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Frozen-Density Embedding Strategy for Multilevel Simulations of Electronic Structure
Tomasz A. Wesolowski et al.
CHEMICAL REVIEWS (2015)
Gold-superheavy-element interaction in diatomics and cluster adducts: A combined four-component Dirac-Kohn-Sham/charge-displacement study
Sergio Rampino et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Subsystem real-time time dependent density functional theory
Alisa Krishtal et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Part and whole in wavefunction/DFT embedding
Thomas Dresselhaus et al.
THEORETICAL CHEMISTRY ACCOUNTS (2015)
Calculation of nuclear spin-spin coupling constants using frozen density embedding
Andreas W. Goetz et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Full Parallel Implementation of an All-Electron Four-Component Dirac Kohn Sham Program
Sergio Rampino et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)
Advances in the Production and Chemistry of the Heaviest Elements
Andreas Tuerler et al.
CHEMICAL REVIEWS (2013)
Endohedral Fullerenes
Alexey A. Popov et al.
CHEMICAL REVIEWS (2013)
Environmental Speciation of Actinides
Kate Maher et al.
INORGANIC CHEMISTRY (2013)
Semilocal and hybrid density embedding calculations of ground-state charge-transfer complexes
S. Laricchia et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Solvatochromic shifts from coupled-cluster theory embedded in density functional theory
Sebastian Hofener et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Efficient Parallel All-Electron Four-Component Dirac-Kohn Sham Program Using a Distributed Matrix Approach II
Loriano Storchi et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
Towards systematically improvable models for actinides in condensed phase: the electronic spectrum of uranyl in Cs2UO2Cl4 as a test case
Andre Severo Pereira Gomes et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2013)
Relativistic Effects in Chemistry: More Common Than You Thought
Pekka Pyykko
ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 63 (2012)
Molecular properties via a subsystem density functional theory formulation: A common framework for electronic embedding
Sebastian Hoefener et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
A Simple, Exact Density-Functional-Theory Embedding Scheme
Frederick R. Manby et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)
Molecular binding energies from partition density functional theory
Jonathan Nafziger et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Software News and Updates PyADF - A Scripting Framework for Multiscale Quantum Chemistry
Christoph R. Jacob et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)
A study of the electron structure of endohedrally confined atoms using a model potential
E. M. Nascimento et al.
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS (2011)
Recent advances and perspectives in four-component Dirac-Kohn-Sham calculations
Leonardo Belpassi et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)
Frozen density embedding with hybrid functionals
S. Laricchia et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds
Samuel Fux et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Exact nonadditive kinetic potentials for embedded density functional theory
Jason D. Goodpaster et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
An Efficient Parallel All-Electron Four-Component Dirac-Kohn-Sham Program Using a Distributed Matrix Approach
Loriano Storchi et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)
Arbitrary-Order Density Functional Response Theory from Automatic Differentiation
Ulf Ekstrom et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)
Revised relativistic basis sets for the 5d elements Hf-Hg
Kenneth G. Dyall et al.
THEORETICAL CHEMISTRY ACCOUNTS (2010)
On the calculation of general response properties in subsystem density functional theory
Johannes Neugebauer
JOURNAL OF CHEMICAL PHYSICS (2009)
Performance of Kinetic Energy Functionals for Interaction Energies in a Subsystem Formulation of Density Functional Theory
Andreas W. Gotz et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
Relativistic Double-Zeta, Triple-Zeta, and Quadruple-Zeta Basis Sets for the 4s, 5s, 6s, and 7s Elements
Kenneth G. Dyall
JOURNAL OF PHYSICAL CHEMISTRY A (2009)
Advances in correlated electronic structure methods for solids, surfaces, and nanostructures
Patrick Huang et al.
ANNUAL REVIEW OF PHYSICAL CHEMISTRY (2008)
Poisson-transformed density fitting in relativistic four-component Dirac-Kohn-Sham theory
Leonardo Belpassi et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
A fully relativistic method for calculation of nuclear magnetic shielding tensors with a restricted magnetically balanced basis in the framework of the matrix Dirac-Kohn-Sham equationa)
Stanislav Komorovsky 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)
Photoionization of C60:: a model study
Mohamed E. Madjet et al.
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS (2008)
Calculation of local excitations in large systems by embedding wave-function theory in density-functional theory
Andre Severo Pereira Gomes et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)
All-electron four-component Dirac-Kohn-Sham procedure for large molecules and clusters containing heavy elements
Leonardo Belpassi et al.
PHYSICAL REVIEW B (2008)
Partition theory: A very simple illustration
Morrel H. Cohen et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2007)
Couplings between electronic transitions in a subsystem formulation of time-dependent density functional theory
Johannes Neugebauer
JOURNAL OF CHEMICAL PHYSICS (2007)
Density functional theory optimized basis sets for gradient corrected functionals:: 3d transition metal systems
Patrizia Calaminici et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Two-qubit gates between noninteracting qubits in endohedral-fullerene-based quantum computation
Chenyong Ju et al.
PHYSICAL REVIEW A (2007)
Self-consistent embedding theory for locally correlated configuration interaction wave functions in condensed matter
Patrick Huang et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Relativistic quadruple-zeta and revised triple-zeta and double-zeta basis sets for the 4p, 5p, and 6p elements
Kenneth G. Dyall
THEORETICAL CHEMISTRY ACCOUNTS (2006)
Density functional embedding for molecular systems
M Iannuzzi et al.
CHEMICAL PHYSICS LETTERS (2006)
Electron density fitting for the Coulomb problem in relativistic density-functional theory
L Belpassi et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Superconductivity of doped Ar@C-60
A Takeda et al.
CHEMICAL COMMUNICATIONS (2006)
An explicit quantum chemical method for modeling large solvation shells applied to aminocoumarin C151
J Neugebauer et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2005)
Quantum mechanical continuum solvation models
J Tomasi et al.
CHEMICAL REVIEWS (2005)
Dramatic distortion of the 4d giant resonance by the C60 fullerene shell
MY Amusia et al.
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS (2005)
Electronic correlation effects in a model of endohedral Mg (Mg@C60)
A Lyras et al.
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS (2005)
Generalization of the Kohn-Sham equations with constrained electron density formalism and its time-dependent response theory formulation
ME Casida et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2004)
Calculation of exchange-correlation potentials with auxiliary function densities
AM Köster et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the 5d elements Hf-Hg
KG Dyall
THEORETICAL CHEMISTRY ACCOUNTS (2004)
Relativistic and nonrelativistic finite nucleus optimized triple-zeta basis sets for the 4p, 5p and 6p elements
KG Dyall
THEORETICAL CHEMISTRY ACCOUNTS (2002)
Relativistic density functional theory using Gaussian basis sets
HM Quiney et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Four-component relativistic Kohn-Sham theory
T Saue et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (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)
A new implementation of four-component relativistic density functional method for heavy-atom polyatomic systems
T Yanai et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Chemistry with ADF
G te Velde et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2001)
Theoretical methods for the description of the solvent effect in biomolecular systems
M Orozco et al.
CHEMICAL REVIEWS (2000)
Four-component relativistic density functional calculations of heavy diatomic molecules
S Varga et al.
JOURNAL OF CHEMICAL PHYSICS (2000)