[HTML][HTML] DFTB+, a software package for efficient approximate density functional theory based atomistic simulations
DFTB+ is a versatile community developed open source software package offering fast and
efficient methods for carrying out atomistic quantum mechanical simulations. By …
efficient methods for carrying out atomistic quantum mechanical simulations. By …
Treating Semiempirical Hamiltonians as Flexible Machine Learning Models Yields Accurate and Interpretable Results
Quantum chemistry provides chemists with invaluable information, but the high
computational cost limits the size and type of systems that can be studied. Machine learning …
computational cost limits the size and type of systems that can be studied. Machine learning …
Linear scaling calculations of excitation energies with active-space particle–particle random-phase approximation
We developed an efficient active-space particle–particle random-phase approximation
(ppRPA) approach to calculate accurate charge-neutral excitation energies of molecular …
(ppRPA) approach to calculate accurate charge-neutral excitation energies of molecular …
Time-dependent extension of the long-range corrected density functional based tight-binding method
We present a consistent linear response formulation of the density functional based tight-
binding method for long-range corrected exchange-correlation functionals (LC-DFTB) …
binding method for long-range corrected exchange-correlation functionals (LC-DFTB) …
[HTML][HTML] Hole–hole Tamm–Dancoff-approximated density functional theory: A highly efficient electronic structure method incorporating dynamic and static correlation
The study of photochemical reaction dynamics requires accurate as well as computationally
efficient electronic structure methods for the ground and excited states. While time …
efficient electronic structure methods for the ground and excited states. While time …
Accurate Excitation Energies of Point Defects from Fast Particle–Particle Random Phase Approximation Calculations
We present an efficient particle–particle random phase approximation (ppRPA) approach
that predicts accurate excitation energies of point defects, including the nitrogen-vacancy …
that predicts accurate excitation energies of point defects, including the nitrogen-vacancy …
Excited-State Charge Transfer Coupling from Quasiparticle Energy Density Functional Theory
The recently developed Quasiparticle Energy (QE) scheme, based on a DFT calculation with
one more (or less) electron, offers a good description of excitation energies, even with …
one more (or less) electron, offers a good description of excitation energies, even with …
Charge transfer excitation energies from ground state density functional theory calculations
Calculating charge transfer (CT) excitation energies with high accuracy and low
computational cost is a challenging task. Kohn-Sham density functional theory (KS-DFT) …
computational cost is a challenging task. Kohn-Sham density functional theory (KS-DFT) …
Data-driven approach for benchmarking DFTB-approximate excited state methods
AI Bertoni, CG Sánchez - Physical Chemistry Chemical Physics, 2023 - pubs.rsc.org
In this work we propose a chemically-informed data-driven approach to benchmark the
approximate density-functional tight-binding (DFTB) excited state (ES) methods that are …
approximate density-functional tight-binding (DFTB) excited state (ES) methods that are …
Accurate Excitation Energies of Point Defects from Fast Particle-Particle Random Approximation Calculations
We present an efficient particle-particle random phase approximation (ppRPA) approach
that predicts accurate excitation energies of point defects, including the nitrogen-vacancy …
that predicts accurate excitation energies of point defects, including the nitrogen-vacancy …