Related references
Note: Only part of the references are listed.Accurate Molecular Geometries in Complex Excited-State Potential Energy Surfaces from Time-Dependent Density Functional Theory
Bernhard Kretz et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)
Analytical Time-Dependent Long-Range Corrected Density Functional Tight Binding (TD-LC-DFTB) Gradients in DFTB plus : Implementation and Benchmark for Excited-State Geometries and Transition Energies
Monja Sokolov et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)
Perspective on Simplified Quantum Chemistry Methods for Excited States and Response Properties
Marc de Wergifosse et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2021)
Effects of ligands on (de-)enhancement of plasmonic excitations of silver, gold and bimetallic nanoclusters: TD-DFT plus TB calculations
Narges Asadi-Aghbolaghi et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2021)
Highly Efficient, Linear-Scaling Seminumerical Exact-Exchange Method for Graphic Processing Units
Henryk Laqua et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)
CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations
Thomas D. Kuehne et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations
Sree Ganesh Balasubramani et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
Too Many Materials and Too Many Applications: An Experimental Problem Waiting for a Computational Solution
Daniele Ongari et al.
ACS CENTRAL SCIENCE (2020)
Design of Fluorescent and Robust Covalent Organic Framework Host Matrices for Illuminating Mechanistic Insight into Solvatochromic Decoding
Prasenjit Das et al.
ACS APPLIED MATERIALS & INTERFACES (2020)
An improved seminumerical Coulomb and exchange algorithm for properties and excited states in modern density functional theory
Christof Holzer
JOURNAL OF CHEMICAL PHYSICS (2020)
Extension of the element parameter set for ultra-fast excitation spectra calculation (sTDA-xTB)
Jakob Seibert et al.
MOLECULAR PHYSICS (2019)
First principles calculations of optical properties for oxygen vacancies in binary metal oxides
Jack Strand et al.
JOURNAL OF CHEMICAL PHYSICS (2019)
Nonlinear-response properties in a simplified time-dependent density functional theory (sTD-DFT) framework: Evaluation of excited-state absorption spectra
Marc de Wergifosse et al.
JOURNAL OF CHEMICAL PHYSICS (2019)
The Role of Cation-Vacancies for the Electronic and Optical Properties of Aluminosilicate Imogolite Nanotubes: A Non-local, Linear-Response TDDFT Study
Emiliano Poli et al.
FRONTIERS IN CHEMISTRY (2019)
A Simplified Spin-Flip Time-Dependent Density Functional Theory Approach for the Electronic Excitation Spectra of Very Large Diradicals
Marc de Wergifosse et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2019)
Development and Implementation of Excited-State Gradients for Local Hybrid Functionals
Robin Grotjahn et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)
Limitations of Global Hybrids in Predicting the Geometries and Torsional Energy Barriers of Dimeric Systems and the Role of Hartree Fock and DFT Exchange
Talapunur Vikramaditya et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2019)
Building a Consistent and Reproducible Database for Adsorption Evaluation in Covalent-Organic Frameworks
Daniele Ongari et al.
ACS CENTRAL SCIENCE (2019)
Accelerating Kohn-Sham response theory using density fitting and the auxiliary-density-matrix method
Chandan Kumar et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2018)
Nonlinear-response properties in a simplified time-dependent density functional theory (sTD-DFT) framework: Evaluation of the first hyperpolarizability
Marc de Wergifosse et al.
JOURNAL OF CHEMICAL PHYSICS (2018)
Accuracy of TD-DFT Geometries: A Fresh Look
Eric Bremond et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)
Computational Chemistry: The Fate of Current Methods and Future Challenges
Stefan Grimme et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2018)
Accurate Excited-State Geometries: A CASPT2 and Coupled-Cluster Reference Database for Small Molecules
Simon Budzak et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
Electronic Circular Dichroism of [16]Helicene With Simplified TD-DFT: Beyond the Single Structure Approach
Christoph Bannwarth et al.
CHIRALITY (2016)
Tight-binding approximations to time-dependent density functional theory - A fast approach for the calculation of electronically excited states
Robert Ruger et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Ultra-fast computation of electronic spectra for large systems by tight-binding based simplified Tamm-Dancoff approximation (sTDA-xTB)
Stefan Grimme et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Comparison of Three Efficient Approximate Exact-Exchange Algorithms: The Chain-of-Spheres Algorithm, Pair-Atomic Resolution-of-the-Identity Method, and Auxiliary Density Matrix Method
Elisa Rebolini et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
Efficient Implementation of the Pair Atomic Resolution of the Identity Approximation for Exact Exchange for Hybrid and Range-Separated Density Functionals
Samuel F. Manzer et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)
Fast Numerical Evaluation of Time-Derivative Nonadiabatic Couplings for Mixed Quantum-Classical Methods
Ilya G. Ryabinkin et al.
Journal of Physical Chemistry Letters (2015)
Chemical sensing in two dimensional porous covalent organic nanosheets
Gobinda Das et al.
CHEMICAL SCIENCE (2015)
Charge-constrained auxiliary-density-matrix methods for the Hartree-Fock exchange contribution
Patrick Merlot et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
How Method-Dependent Are Calculated Differences between Vertical, Adiabatic, and 0-0 Excitation Energies?
Changfeng Fang et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2014)
Excited states using the simplified Tamm-Dancoff-Approach for range-separated hybrid density functionals: development and application
Tobias Risthaus et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2014)
A simplified time-dependent density functional theory approach for electronic ultraviolet and circular dichroism spectra of very large molecules
Christoph Bannwarth et al.
COMPUTATIONAL AND THEORETICAL CHEMISTRY (2014)
TD-DFT benchmarks: A review
Adele D. Laurent et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2013)
A simplified Tamm-Dancoff density functional approach for the electronic excitation spectra of very large molecules
Stefan Grimme
JOURNAL OF CHEMICAL PHYSICS (2013)
Attractive electron-electron interactions within robust local fitting approximations
Patrick Merlot et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2013)
Progress and Challenges in the Calculation of Electronic Excited States
Leticia Gonzalez et al.
CHEMPHYSCHEM (2012)
Whether Electronegativity and Hardness Are Manifest Two Different Descriptors of the One and the Same Fundamental Property of Atoms-A Quest
Dulal C. Ghosh et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2011)
An overlap fitted chain of spheres exchange method
Robert Izsak et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Efficient time-dependent density functional theory approximations for hybrid density functionals: Analytical gradients and parallelization
Taras Petrenko et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Assessing Excited State Methods by Adiabatic Excitation Energies
Robert Send et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
ONIOM-based QM:QM electronic embedding method using Loumlwdin atomic charges: Energies and analytic gradients
Nicholas J. Mayhall et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Auxiliary Density Matrix Methods for Hartree-Fock Exchange Calculations
Manuel Guidon et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)
Efficient, approximate and parallel Hartree-Fock and hybrid DFT calculations. A 'chain-of-spheres' algorithm for the Hartree-Fock exchange
Frank Neese et al.
CHEMICAL PHYSICS (2009)
Excitation energies in density functional theory: An evaluation and a diagnostic test
Michael J. G. Peach et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases
Joost VandeVondele et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Porous, crystalline, covalent organic frameworks
AP Côté et al.
SCIENCE (2005)
Single-reference ab initio methods for the calculation of excited states of large molecules
A Dreuw et al.
CHEMICAL REVIEWS (2005)
QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach
J VandeVondele et al.
COMPUTER PHYSICS COMMUNICATIONS (2005)
Ground and excited state density functional calculations with the Gaussian and augmented-plane-wave method
M Iannuzzi et al.
CHIMIA (2005)
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
F Weigend et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)
Assessment of recently developed exchange-correlation functionals for the description of torsion potentials in π-conjugated molecules
JC Sancho-García et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Time-dependent density functional methods for excited state properties (vol 117, pg 7433, 2002)
F Furche et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
The vibronic structure of electronic absorption spectra of large molecules: A time-dependent density functional study on the influence of Exact Hartree-Fock exchange
M Dierksen et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2004)
Gaussian basis sets of quadruple zeta valence quality for atoms H-Kr
F Weigend et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Excited state nuclear forces from the Tamm-Dancoff approximation to time-dependent density functional theory within the plane wave basis set framework
J Hutter
JOURNAL OF CHEMICAL PHYSICS (2003)
Adiabatic time-dependent density functional methods for excited state properties
F Furche et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Phonons and related crystal properties from density-functional perturbation theory
S Baroni et al.
REVIEWS OF MODERN PHYSICS (2001)
Geometric derivatives of density functional theory excitation energies using gradient-corrected functionals
C Van Caillie et al.
CHEMICAL PHYSICS LETTERS (2000)