Linear-scaling time-dependent density-functional theory beyond the Tamm-Dancoff approximation: Obtaining efficiency and accuracy with in situ optimised local orbitals

Linear scaling density matrix real time TDDFT: Propagator unitarity and matrix truncation

(2015) Conn O’Rourke et al.   JOURNAL OF CHEMICAL PHYSICS

Identifying and tracing potential energy surfaces of electronic excitations with specific character via their transition origins: application to oxirane

(2015) Jian-Hao Li et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Linear optical response of finite systems using multishift linear system solvers

(2014) Hannes Hübener et al.   JOURNAL OF CHEMICAL PHYSICS

Hybrid MPI-OpenMP Parallelism in the ONETEP Linear-Scaling Electronic Structure Code: Application to the Delamination of Cellulose Nanofibrils

(2014) Karl A. Wilkinson et al.   Journal of Chemical Theory and Computation

Time-dependent density functional theory using atomic orbitals and the self-consistent Sternheimer equation

(2014) Hannes Hübener et al.   PHYSICAL REVIEW B

Linear-scaling time-dependent density-functional theory in the linear response formalism

(2013) T. J. Zuehlsdorff et al.   JOURNAL OF CHEMICAL PHYSICS

Protein Effects on the Optical Spectrum of the Fenna–Matthews–Olson Complex from Fully Quantum Chemical Calculations

(2013) Carolin König et al.   Journal of Chemical Theory and Computation

Toward Ab Initio Optical Spectroscopy of the Fenna–Matthews–Olson Complex

(2013) Daniel J. Cole et al.   Journal of Physical Chemistry Letters

Atomistic Study of the Long-Lived Quantum Coherences in the Fenna-Matthews-Olson Complex

(2012) Sangwoo Shim et al.   BIOPHYSICAL JOURNAL

Electronic Absorption Spectra from MM and ab Initio QM/MM Molecular Dynamics: Environmental Effects on the Absorption Spectrum of Photoactive Yellow Protein

(2012) Christine M. Isborn et al.   Journal of Chemical Theory and Computation

Quantum Chemical Description of Absorption Properties and Excited-State Processes in Photosynthetic Systems

(2011) Carolin König et al.   CHEMPHYSCHEM

Minimal parameter implicit solvent model for ab initio electronic-structure calculations

(2011) J. Dziedzic et al.   EPL

Electrostatic interactions in finite systems treated with periodic boundary conditions: Application to linear-scaling density functional theory

(2011) Nicholas D. M. Hine et al.   JOURNAL OF CHEMICAL PHYSICS

Calculating optical absorption spectra for large systems using linear-scaling density functional theory

(2011) Laura E. Ratcliff et al.   PHYSICAL REVIEW B

Accurate ionic forces and geometry optimization in linear-scaling density-functional theory with local orbitals

(2011) Nicholas D. M. Hine et al.   PHYSICAL REVIEW B

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

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

Representation independent algorithms for molecular response calculations in time-dependent self-consistent field theories

(2009) Sergei Tretiak et al.   JOURNAL OF CHEMICAL PHYSICS

Exciton-Plasmon States in Nanoscale Materials: Breakdown of the Tamm−Dancoff Approximation

(2009) Myrta Grüning et al.   NANO LETTERS

Reformulating time-dependent density functional theory with non-orthogonal localized molecular orbitals

(2009) Ganglong Cui et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Turbo charging time-dependent density-functional theory with Lanczos chains

(2008) Dario Rocca et al.   JOURNAL OF CHEMICAL PHYSICS