On the errors of local density (LDA) and generalized gradient (GGA) approximations to the Kohn-Sham potential and orbital energies
|
journal
|
May 2016 |
Generalized Gradient Approximation Made Simple
|
journal
|
October 1996 |
A quantum theory of molecular structure and its applications
|
journal
|
July 1991 |
Transition Probabilities and Differential Cross Sections for Vibrational Excitation in Collisions of with , HD, and
|
journal
|
November 1973 |
Exchange-correlation potential with correct asymptotic behavior
|
journal
|
April 1994 |
Rotational excitation in the small‐angle scattering of protons from diatomic molecules
|
journal
|
April 1974 |
Geometric derivatives of density functional theory excitation energies using gradient-corrected functionals
|
journal
|
January 2000 |
Ab Initio Photoabsorption Spectra and Structures of Small Semiconductor and Metal Clusters
|
journal
|
July 1996 |
About the calculation of exchange coupling constants using density-functional theory: The role of the self-interaction error
|
journal
|
October 2005 |
Real-Space Density Functional Theory on Graphical Processing Units: Computational Approach and Comparison to Gaussian Basis Set Methods
|
journal
|
September 2013 |
Time-Dependent Density-Functional Theory
|
book
|
December 2011 |
Architecture of Qbox: A scalable first-principles molecular dynamics code
|
journal
|
January 2008 |
A density functional study of the simplest hydrogen abstraction reaction. Effect of self-interaction correction
|
journal
|
April 1994 |
Vibrationally resolved inelastic scattering and charge transfer in H + –C 2 H 4 collisions
|
journal
|
August 1993 |
A new exchange–correlation functional free of delocalization and static correlation errors
|
journal
|
January 2014 |
Time-dependent density functional theory study of charge transfer in collisions
|
journal
|
October 2012 |
Evidence for vibrational excitation in H+ + CH4, CD4 collisions by means of a surface-hopping mechanism
|
journal
|
December 1975 |
A grid-based Bader analysis algorithm without lattice bias
|
journal
|
January 2009 |
Electron nuclear dynamics of proton collisions with methane at 30 eV
|
journal
|
October 1997 |
Molecular Collision Theory
|
journal
|
March 1976 |
Excitation energies from density-functional orbital energies
|
journal
|
December 1995 |
Ionization Potentials of Some Molecules
|
journal
|
March 1957 |
Time-dependent mean-field description for multiple electron transfer in slow ion-cluster collisions
|
journal
|
May 1998 |
Excitation energies of molecules by time-dependent density functional theory based on effective exact exchange Kohn-Sham potentials: Exchange Correlation KS Potential
|
journal
|
November 2002 |
Finite-difference-pseudopotential method: Electronic structure calculations without a basis
|
journal
|
February 1994 |
Plane-wave pseudopotential implementation of explicit integrators for time-dependent Kohn-Sham equations in large-scale simulations
|
journal
|
December 2012 |
A fast and robust algorithm for Bader decomposition of charge density
|
journal
|
June 2006 |
Real-Time Electron Dynamics with Exact-Exchange Time-Dependent Density-Functional Theory
|
journal
|
February 2008 |
A new mixing of Hartree–Fock and local density‐functional theories
|
journal
|
January 1993 |
Exact results for the charge and spin densities, exchange-correlation potentials, and density-functional eigenvalues
|
journal
|
March 1985 |
Density functional theory analysis of structural and electronic properties of orthorhombic perovskite CH 3 NH 3 PbI 3
|
journal
|
January 2014 |
collisions studied by time-dependent density-functional theory combined with the molecular dynamics method
|
journal
|
June 2016 |
Exchange–Correlation Effects for Noncovalent Interactions in Density Functional Theory
|
journal
|
June 2016 |
Non-adiabatic quantum molecular dynamics: basic formalism and case study
|
journal
|
September 1996 |
Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I
|
journal
|
October 1955 |
The flexible nature of exchange, correlation, and Hartree physics: Resolving “delocalization” errors in a “correlation free” density functional
|
journal
|
January 2013 |
Charge transfer and structured vibrational distributions in H + +CH 4 low‐energy collisions
|
journal
|
June 1988 |
Self-Consistent Equations Including Exchange and Correlation Effects
|
journal
|
November 1965 |
Electronic band structure effects in the stopping of protons in copper
|
journal
|
October 2016 |
Accurate and efficient algorithm for Bader charge integration
|
journal
|
February 2011 |
Vibrationally resolved inelastic scattering and charge transfer in H + +C 2 H 2 collisions
|
journal
|
December 1991 |
A self-interaction-free local hybrid functional: Accurate binding energies vis-à-vis accurate ionization potentials from Kohn-Sham eigenvalues
|
journal
|
May 2014 |
Time-dependent density functional theory Ehrenfest dynamics: Collisions between atomic oxygen and graphite clusters
|
journal
|
April 2007 |
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
|
journal
|
January 1988 |
Vibrationally resolved inelastic and charge transfer scattering of H + by H 2 O
|
journal
|
November 1987 |
A long-range correction scheme for generalized-gradient-approximation exchange functionals
|
journal
|
August 2001 |
A theoretical model for electron transfer in ion–atom collisions: Calculations for the collision of a proton with an argon atom
|
journal
|
August 2011 |
Time-dependent density-functional theory in massively parallel computer architectures: the octopus project
|
journal
|
May 2012 |
Vibrational state resolved measurements of differential cross sections for H + +O 2 charge transfer collisions
|
journal
|
September 1986 |
Quantifying the effects of the self-interaction error in DFT: When do the delocalized states appear?
|
journal
|
June 2005 |
Time-dependent mean-field description for multiple charge-transfer processes in collisions
|
journal
|
November 2000 |
Many-electron self-interaction error in approximate density functionals
|
journal
|
November 2006 |
Density-Functional Theory for Time-Dependent Systems
|
journal
|
March 1984 |
Time-Dependent Density-Functional Theory: Concepts and Applications, by Carsten A. Ullrich: Scope: monograph, textbook. Level: postgraduate, early career researcher
|
journal
|
February 2013 |
A density-functional model of the dispersion interaction
|
journal
|
October 2005 |
Selective vibrational excitation and mode conservation in H + +CO 2 /N 2 O inelastic and charge transfer collisions
|
journal
|
August 1987 |
Single ionization of helium by antiprotons: A case study by self-interaction-free time-dependent density-functional theory
|
journal
|
September 2002 |
Modified Ehrenfest Formalism for Efficient Large-Scale ab initio Molecular Dynamics
|
journal
|
March 2009 |
Density-functional-theory investigation of antiproton-helium collisions
|
journal
|
September 2009 |
Atomic partial charges on CH 3 NH 3 PbI 3 from first-principles electronic structure calculations
|
journal
|
April 2016 |
Application of the time-dependent local density approximation to collision between a highly charged ion and an atom
|
journal
|
January 1999 |
Propagators for the time-dependent Kohn–Sham equations
|
journal
|
August 2004 |
Theoretical study on collision dynamics of H + + CH 4 at low energies
|
journal
|
February 2014 |
Electron Removal Processes in Proton-Methane Collisions
|
journal
|
January 2015 |
Self-interaction correction to density-functional approximations for many-electron systems
|
journal
|
May 1981 |
Correlation contributions to first ionization potentials of first-row atoms, hydrides and dimers obtained with gradient corrected GGA91 density functionals
|
journal
|
June 1992 |
Electron correlation and the self-interaction error of density functional theory
|
journal
|
June 2002 |
A challenge for density functionals: Self-interaction error increases for systems with a noninteger number of electrons
|
journal
|
August 1998 |
Ab Initio Excitation Spectra and Collective Electronic Response in Atoms and Clusters
|
journal
|
March 1999 |
Bemerkung �ber die angen�herte G�ltigkeit der klassischen Mechanik innerhalb der Quantenmechanik
|
journal
|
July 1927 |
Molecular dynamics with electronic transitions
|
journal
|
July 1990 |
Charge Exchange and the Theory of Ion–Atom Collisions
|
journal
|
October 1993 |
Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
|
journal
|
November 1994 |
Measurements of vibrational excitation of N 2 , CO, and NO by low energy proton impact
|
journal
|
July 1979 |
Time-dependent density functional theory scheme for efficient calculations of dynamic (hyper)polarizabilities
|
journal
|
May 2007 |
Comparison of self-interaction-corrections for metal clusters
|
journal
|
February 2002 |
Influence of electronic exchange on single and multiple processes in collisions between bare ions and noble-gas atoms
|
journal
|
September 1998 |
Optimal control theory for quantum-classical systems: Ehrenfest molecular dynamics based on time-dependent density-functional theory
|
journal
|
December 2013 |
Communication: Self-interaction correction with unitary invariance in density functional theory
|
journal
|
March 2014 |
Universal correction for the Becke–Johnson exchange potential
|
journal
|
January 2010 |