Automated Generation of Optimized Auxiliary Basis Sets for Long-Range-Corrected TDDFT Using the Cholesky Decomposition

Benchmarking TD-DFT and Wave Function Methods for Oscillator Strengths and Excited-State Dipole Moments

(2021) Rudraditya Sarkar et al.   Journal of Chemical Theory and Computation

Direct Nonadiabatic Simulations of the Photoinduced Charge Transfer Dynamics

(2021) Sharma S. R. K. C. Yamijala et al.   JOURNAL OF PHYSICAL CHEMISTRY A

QUESTDB : A database of highly accurate excitation energies for the electronic structure community

(2021) Mickaël Véril et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Pseudospectral implementations of long‐range corrected density functional theory

(2021) Yixiang Cao et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Double and Charge-Transfer Excitations in Time-Dependent Density Functional Theory

(2021) Neepa T. Maitra   Annual Review of Physical Chemistry

Straightforward and Accurate Automatic Auxiliary Basis Set Generation for Molecular Calculations with Atomic Orbital Basis Sets

(2021) Susi Lehtola   Journal of Chemical Theory and Computation

A New Benchmark Set for Excitation Energy of Charge Transfer States: Systematic Investigation of Coupled Cluster Type Methods

(2020) Balázs Kozma et al.   Journal of Chemical Theory and Computation

Reduced-Scaling Approach for Configuration Interaction Singles and Time-Dependent Density Functional Theory Calculations Using Hybrid Functionals

(2019) Dávid Mester et al.   Journal of Chemical Theory and Computation

Cross-Comparisons between Experiment, TD-DFT, CC, and ADC for Transition Energies

(2019) Cinthia Suellen et al.   Journal of Chemical Theory and Computation

New Basis Set Exchange: An Open, Up-to-Date Resource for the Molecular Sciences Community

(2019) Benjamin P. Pritchard et al.   Journal of Chemical Information and Modeling

Construction of a Range-Separated Dual-Hybrid Direct Random Phase Approximation

(2019) Pál D. Mezei et al.   Journal of Chemical Theory and Computation

LC-BLYP Calculations of the Structures and Photophysical Properties of [1,3]Thiazolo[4,5-b]pyrazine Derivatives in Cyclohexane and Methanol

(2019) Supaporn Dokmaisrijan et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Accelerating Kohn-Sham response theory using density fitting and the auxiliary-density-matrix method

(2018) Chandan Kumar et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Serenity : A subsystem quantum chemistry program

(2018) Jan P. Unsleber et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Automatic Generation of Auxiliary Basis Sets

(2017) Georgi L. Stoychev et al.   Journal of Chemical Theory and Computation

Perspective: Fundamental aspects of time-dependent density functional theory

(2016) Neepa T. Maitra   JOURNAL OF CHEMICAL PHYSICS

Exploring the Light-Capturing Properties of Photosynthetic Chlorophyll Clusters Using Large-Scale Correlated Calculations

(2016) Carl-Mikael Suomivuori et al.   Journal of Chemical Theory and Computation

Computing UV/vis spectra using a combined molecular dynamics and quantum chemistry approach: bis-triazin-pyridine (BTP) ligands studied in solution

(2016) Sebastian Höfener et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Fast, accurate evaluation of exact exchange: The occ-RI-K algorithm

(2015) Samuel Manzer et al.   JOURNAL OF CHEMICAL PHYSICS

Linear-scaling implementation of the direct random-phase approximation

(2015) Mihály Kállay   JOURNAL OF CHEMICAL PHYSICS

Density matrix renormalization group with efficient dynamical electron correlation through range separation

(2015) Erik Donovan Hedegård et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient Implementation of the Pair Atomic Resolution of the Identity Approximation for Exact Exchange for Hybrid and Range-Separated Density Functionals

(2015) Samuel F. Manzer et al.   Journal of Chemical Theory and Computation

Charge-constrained auxiliary-density-matrix methods for the Hartree–Fock exchange contribution

(2014) Patrick Merlot et al.   JOURNAL OF CHEMICAL PHYSICS

Introducing constricted variational density functional theory in its relaxed self-consistent formulation (RSCF-CV-DFT) as an alternative to adiabatic time dependent density functional theory for studies of charge transfer transitions

(2014) Mykhaylo Krykunov et al.   JOURNAL OF CHEMICAL PHYSICS

A systematic way for the cost reduction of density fitting methods

(2014) Mihály Kállay   JOURNAL OF CHEMICAL PHYSICS

TD-DFT benchmarks: A review

(2013) Adèle D. Laurent et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Quantum coherence controls the charge separation in a prototypical artificial light-harvesting system

(2013) Carlo Andrea Rozzi et al.   Nature Communications

Range-Separated Exchange Functionals with Slater-Type Functions

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

Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals

(2012) Leeor Kronik et al.   Journal of Chemical Theory and Computation

Range-Separated Approach to the RPA Correlation Applied to the van der Waals Bond and to Diffusion of Defects

(2012) Fabien Bruneval   PHYSICAL REVIEW LETTERS

The formulation of a self-consistent constricted variational density functional theory for the description of excited states

(2011) John Cullen et al.   CHEMICAL PHYSICS

An overlap fitted chain of spheres exchange method

(2011) Róbert Izsák et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient time-dependent density functional theory approximations for hybrid density functionals: Analytical gradients and parallelization

(2011) Taras Petrenko et al.   JOURNAL OF CHEMICAL PHYSICS

Nonempirically Tuned Long-Range Corrected Density Functional Theory Study on Local and Charge-Transfer Excitation Energies in a Pentacene/C60 Model Complex

(2011) Takuya Minami et al.   Journal of Physical Chemistry Letters

Tuned Range-Separated Hybrids in Density Functional Theory

(2010) Roi Baer et al.   Annual Review of Physical Chemistry

The CCSD(T) model with Cholesky decomposition of orbital energy denominators

(2010) Javier López Cacheiro et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

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

Auxiliary Density Matrix Methods for Hartree−Fock Exchange Calculations

(2010) Manuel Guidon et al.   Journal of Chemical Theory and Computation

Charge-Transfer Excitations and Time-Dependent Density Functional Theory: Problems and Some Proposed Solutions

(2009) Jochen Autschbach   CHEMPHYSCHEM

Atomic Cholesky decompositions: A route to unbiased auxiliary basis sets for density fitting approximation with tunable accuracy and efficiency

(2009) Francesco Aquilante et al.   JOURNAL OF CHEMICAL PHYSICS

Ab InitioDensity Fitting: Accuracy Assessment of Auxiliary Basis Sets from Cholesky Decompositions

(2009) Jonas Boström et al.   Journal of Chemical Theory and Computation

Extensive TD-DFT Benchmark: Singlet-Excited States of Organic Molecules

(2009) Denis Jacquemin et al.   Journal of Chemical Theory and Computation

Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory

(2009) Tamar Stein et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Density fitting with auxiliary basis sets from Cholesky decompositions

(2009) Thomas Bondo Pedersen et al.   THEORETICAL CHEMISTRY ACCOUNTS

Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange

(2008) Frank Neese et al.   CHEMICAL PHYSICS

Method specific Cholesky decomposition: Coulomb and exchange energies

(2008) Linus Boman et al.   JOURNAL OF CHEMICAL PHYSICS

Hartree-Fock exchange computed using the atomic resolution of the identity approximation

(2008) Alex Sodt et al.   JOURNAL OF CHEMICAL PHYSICS

A revised electronic Hessian for approximate time-dependent density functional theory

(2008) Tom Ziegler et al.   JOURNAL OF CHEMICAL PHYSICS