Assessment of time-dependent density functional theory with the restricted excitation space approximation for excited state calculations of large systems

QR Code

Assessment of time-dependent density functional theory with the restricted excitation space approximation for excited state calculations of large systems

The restricted excitation subspace approximation is explored as a basis to reduce the memory storage required in linear response time-dependent density functional theory (TDDFT) calculations within the Tamm-Dancoff approximation. It is shown that excluding the core orbitals and up to 70% of the virt...

Full description

Bibliographic Details
Main Authors:	Hanson-Heine, Magnus W.D., George, Michael W., Besley, Nicholas A.
Format:	Article
Language:	English
Published:	Taylor & Francis 2018
Subjects:	TDDFT; large systems; restricted subspace approximation
Online Access:	https://eprints.nottingham.ac.uk/49206/

Similar Items

Quantum chemical calculations of tryptophan→heme electron and excitation energy transfer rates in myoglobin
by: Suess, Christian J., et al.
Published: (2017)

The effect of basis set and exchange-correlation functional on time-dependent density functional theory calculations within the Tamm-Dancoff approximation of the X-ray emission spectroscopy of transition metal complexes
by: Roper, Ian P.E., et al.
Published: (2016)

Calculating excited state properties using Kohn-Sham density functional theory
by: Hanson-Heine, Magnus W.D., et al.
Published: (2013)

Quantum chemical calculations of X-ray emission spectroscopy
by: Wadey, J.D., et al.
Published: (2014)

Calculating singlet excited states: comparison with fast time-resolved infrared spectroscopy of coumarins
by: Hanson-Heine, Magnus W.D., et al.
Published: (2015)

Basis sets for the calculation of core-electron binding energies
by: Hanson-Heine, Magnus W.D., et al.
Published: (2018)

Kohn-Sham density functional theory calculations of non-resonant and resonant X-ray emission spectroscopy
by: Hanson-Heine, Magnus W.D., et al.
Published: (2017)

Density functional theory calculations of the non-resonant and resonant X-ray emission spectroscopy of carbon fullerenes and nanotubes
by: Hanson-Heine, Magnus W.D., et al.
Published: (2018)

Measuring experiences of restrictiveness in forensic psychiatric care: developing a questionnaire
by: Tomlin, Jack
Published: (2021)

Restricted spanning trees and graph partitioning.
by: Lam, Bee K.
Published: (1999)

The impact of restrictive interventions in a learning disability service
by: Barksby, Justine
Published: (2020)

Essays on trade restrictiveness and quality upgrading
by: Niu, Zhaohui
Published: (2016)

Experiences of restrictiveness in forensic psychiatric care: systematic review and concept analysis
by: Tomlin, Jack, et al.
Published: (2018)

The Reflexivity Index of a Finite Distributive Lattice of Subspaces
by: Harrison, K., et al.
Published: (2014)

Hypercyclic operators are subspace hypercyclic
by: Bamerni, Nareen, et al.
Published: (2016)

Interpolation and Approximation of Non Differentiable Function Using Polynomial
by: Koo, Lee Feng
Published: (2007)

Calculations for electron-impact excitation and ionization of beryllium
by: Zatsarinny, O., et al.
Published: (2016)

Quantum chemical calculations of the excited states of porphyrins
by: Suess, C.J.
Published: (2018)

Cumulative restricted Boltzmann machines for ordinal matrix data analysis
by: Tran, Truyen, et al.
Published: (2012)

Least restrictive practices: an evaluation of patient experiences
by: Hui, Ada
Published: (2017)

The effect of maternal undernutrition on the rat placental transcriptome: protein restriction up-regulates cholesterol transport
by: Daniel, Zoe, et al.
Published: (2016)

Positive linear operators and approximation properties
by: Ayman Mursaleen, Mohammad
Published: (2024)

Presence of time-dependent diffusion in the brachial plexus
by: Mahbub, Zaid B., et al.
Published: (2018)

Fast time-dependent density functional theory calculations of the x-ray absorption spectroscopy of large systems
by: Besley, Nicholas A.
Published: (2016)

The Determinants of Bank Profitability in China under Lending Restriction and Supervision
by: Du, Lijin
Published: (2016)

Calculating excitation energies by extrapolation along adiabatic connections
by: Rebolini, Elisa, et al.
Published: (2015)

An efficient sampling scheme for approximate processing of decision support queries
by: Rudra, Amit, et al.
Published: (2012)

Electron-helium S-wave model benchmark calculations. II. Double ionization, single ionization with excitation, and double excitation
by: Bartlett, P., et al.
Published: (2010)

Successive Convex Approximations to Cardinality-Constrained Convex Programs: A Piecewise-Linear DC Approach
by: Zheng, X., et al.
Published: (2014)

Modelling excited states of weakly bound complexes with density functional theory
by: Briggs, Edward A., et al.
Published: (2014)

Picking adequate samples for approximate decision support queries using inverse SRSWOR
by: Rudra, Amit, et al.
Published: (2012)

Simulation of the two-dimensional infrared spectroscopy of peptides using localized normal modes
by: Hanson-Heine, Magnus W.D., et al.
Published: (2016)

Molecular genetic studies in pregnancies affected by preeclampsia and intrauterine growth restriction
by: Abd-Rabou, Ayat Abdel-Rahman Sayed
Published: (2011)

Benchmark calculations for electron impact ionization and ionization-excitation of magnesium
by: Bartschat, K., et al.
Published: (2010)

Calculation of electron-impact 4^1P excitation of calcium
by: Fursa, Dmitry, et al.
Published: (2008)

Calculation of antihydrogen formation via antiproton scattering with excited positronium
by: Rawlins, C., et al.
Published: (2016)

Compensated convexity methods for approximations and interpolations of sampled functions in Euclidean spaces: theoretical foundations
by: Zhang, Kewei, et al.
Published: (2016)

The performance of two mothers wavelets in function approximation.
by: Mohd Idris, Mohd Fazril Izhar, et al.
Published: (2009)

Effects of amino acid restriction on cell cycle progression and/or differentiation in vitro
by: ERTUGRUL BILGILI, NAGEHAN
Published: (2024)

Calculation of the polarization of light emitted during electron-impact excitation of Ba+
by: Bostock, Christopher, et al.
Published: (2014)