Accurate computation of X-ray absorption spectra with ionization potential optimized global hybrid functional

Simulating X-ray Spectroscopies and Calculating Core-Excited States of Molecules

(2018) Patrick Norman et al.   CHEMICAL REVIEWS

Communication: Coupled cluster and many-body perturbation theory for fractional charges and spins

(2018) Johannes T. Margraf et al.   JOURNAL OF CHEMICAL PHYSICS

A general range-separated double-hybrid density-functional theory

(2018) Cairedine Kalai et al.   JOURNAL OF CHEMICAL PHYSICS

Long-range-corrected Rung 3.5 density functional approximations

(2018) Benjamin G. Janesko et al.   JOURNAL OF CHEMICAL PHYSICS

The Structure and Cl–O Dissociation Energy of the ClOO Radical: Finally, the Right Answers for the Right Reason

(2018) Adam S. Abbott et al.   JOURNAL OF PHYSICAL CHEMISTRY A

On the piecewise convex or concave nature of ground state energy as a function of fractional number of electrons for approximate density functionals

(2017) Chen Li et al.   JOURNAL OF CHEMICAL PHYSICS

Does the ionization potential condition employed in QTP functionals mitigate the self-interaction error?

(2017) Duminda S. Ranasinghe et al.   JOURNAL OF CHEMICAL PHYSICS

Efficacy of Density Functionals and Relativistic Effective Core Potentials for Lanthanide-Containing Species: The Ln54 Molecule Set

(2017) Lucas E. Aebersold et al.   Journal of Chemical Theory and Computation

Size-Dependence of Nonempirically Tuned DFT Starting Points for G0W0 Applied to π-Conjugated Molecular Chains

(2017) Juliana Bois et al.   Journal of Chemical Theory and Computation

Jacob’s Ladder as Sketched by Escher: Assessing the Performance of Broadly Used Density Functionals on Transition Metal Surface Properties

(2017) Lorena Vega et al.   Journal of Chemical Theory and Computation

Increasing the applicability of density functional theory. V. X-ray absorption spectra with ionization potential corrected exchange and correlation potentials

(2016) Prakash Verma et al.   JOURNAL OF CHEMICAL PHYSICS

Self-consistent double-hybrid density-functional theory using the optimized-effective-potential method

(2016) Szymon Śmiga et al.   JOURNAL OF CHEMICAL PHYSICS

The QTP family of consistent functionals and potentials in Kohn-Sham density functional theory

(2016) Yifan Jin et al.   JOURNAL OF CHEMICAL PHYSICS

Ionization potential optimized double-hybrid density functional approximations

(2016) Johannes T. Margraf et al.   JOURNAL OF CHEMICAL PHYSICS

Perspective: Fundamental aspects of time-dependent density functional theory

(2016) Neepa T. Maitra   JOURNAL OF CHEMICAL PHYSICS

Gauging the Performance of Density Functionals for Lanthanide-Containing Molecules

(2016) Stephanie Grimmel et al.   Journal of Chemical Theory and Computation

Connection between Hybrid Functionals and Importance of the Local Density Approximation

(2016) Martín A. Mosquera et al.   JOURNAL OF PHYSICAL CHEMISTRY A

MN15: A Kohn–Sham global-hybrid exchange–correlation density functional with broad accuracy for multi-reference and single-reference systems and noncovalent interactions

(2016) Haoyu S. Yu et al.   Chemical Science

Fermi orbital derivatives in self-interaction corrected density functional theory: Applications to closed shell atoms

(2015) Mark R. Pederson   JOURNAL OF CHEMICAL PHYSICS

Simulating Valence-to-Core X-ray Emission Spectroscopy of Transition Metal Complexes with Time-Dependent Density Functional Theory

(2015) Yu Zhang et al.   Journal of Chemical Theory and Computation

Applicability of optimal functional tuning in density functional calculations of ionization potentials and electron affinities of adenine–thymine nucleobase pairs and clusters

(2015) Haitao Sun et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Density functional theory: Its origins, rise to prominence, and future

(2015) R. O. Jones   REVIEWS OF MODERN PHYSICS

Increasing the applicability of density functional theory. IV. Consequences of ionization-potential improved exchange-correlation potentials

(2014) Prakash Verma et al.   JOURNAL OF CHEMICAL PHYSICS

Increasing the applicability of density functional theory. III. Do consistent Kohn-Sham density functional methods exist?

(2012) Prakash Verma et al.   JOURNAL OF CHEMICAL PHYSICS

Derivative discontinuity, bandgap and lowest unoccupied molecular orbital in density functional theory

(2012) Weitao Yang et al.   JOURNAL OF CHEMICAL PHYSICS

Increasing the applicability of density functional theory. II. Correlation potentials from the random phase approximation and beyond

(2012) Prakash Verma et al.   JOURNAL OF CHEMICAL PHYSICS

Nonempirically Tuned Range-Separated DFT Accurately Predicts Both Fundamental and Excitation Gaps in DNA and RNA Nucleobases

(2012) Michael E. Foster et al.   Journal of Chemical Theory and Computation

Linear-Response and Real-Time Time-Dependent Density Functional Theory Studies of Core-Level Near-Edge X-Ray Absorption

(2012) K. Lopata et al.   Journal of Chemical Theory and Computation

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

(2010) M. Valiev et al.   COMPUTER PHYSICS COMMUNICATIONS

Pyrimidine and halogenated pyrimidines near edge x-ray absorption fine structure spectra at C and N K-edges: experiment and theory

(2010) P. Bolognesi et al.   JOURNAL OF CHEMICAL PHYSICS

Tautomerism in Cytosine and Uracil: A Theoretical and Experimental X-ray Absorption and Resonant Auger Study

(2010) Vitaliy Feyer et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Ab initioDFT and its role in electronic structure theory

(2010) Rodney J. Bartlett   MOLECULAR PHYSICS

Towards an exact correlated orbital theory for electrons

(2009) Rodney J. Bartlett   CHEMICAL PHYSICS LETTERS

Tautomerism in Cytosine and Uracil: An Experimental and Theoretical Core Level Spectroscopic Study

(2009) Vitaliy Feyer et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Investigation of Halogenated Pyrimidines by X-ray Photoemission Spectroscopy and Theoretical DFT Methods

(2009) P. Bolognesi et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Time-dependent density functional theory calculations of near-edge X-ray absorption fine structure with short-range corrected functionals

(2009) Nicholas A. Besley et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Effect of the nonlocal exchange on the performance of the orbital-dependent correlation functionals from second-order perturbation theory

(2008) Igor V. Schweigert et al.   JOURNAL OF CHEMICAL PHYSICS

Insights into Current Limitations of Density Functional Theory

(2008) A. J. Cohen et al.   SCIENCE