A5085006583- Advanced Chemical Physics Studies
- Molecular spectroscopy and chirality
- Spectroscopy and Quantum Chemical Studies
- Catalysis and Oxidation Reactions
- Fullerene Chemistry and Applications
- Physics of Superconductivity and Magnetism
- Nonlinear Optical Materials Studies
- Nonlinear Optical Materials Research
- Crystal Structures and Properties
- Carbon Nanotubes in Composites
- Photochromic and Fluorescence Chemistry
- Photoreceptor and optogenetics research
- Synthesis and Properties of Aromatic Compounds
KTH Royal Institute of Technology
2019-2023
Kaunas University of Technology
2021
Heidelberg University
2021
Abstract An open‐source program named VeloxChem has been developed for the calculation of electronic real and complex linear response functions at levels Hartree–Fock Kohn–Sham density functional theories. With an object‐oriented structure written in a Python/C++ layered fashion, enables time‐efficient prototyping novel scientific approaches without sacrificing computational efficiency, so that molecular systems involving up to beyond 500 second‐row atoms (or some 10,000 contracted part...
Abstract The Gator program has been developed for computational spectroscopy and calculations of molecular properties using real complex propagators at the correlated level wave function theory. Currently, focus lies on methods based algebraic diagrammatic construction (ADC) scheme up to third order perturbation An auxiliary Fock matrix‐driven implementation second‐order ADC method excitation energies realized with an underlying hybrid MPI/OpenMP parallelization suitable execution in...
While the anomalous non-additive size-dependencies of static dipole polarizabilities and van der Waals C6 dispersion coefficients carbon fullerenes are well established, widespread reported scalings for latter (ranging from N2.2 to N2.8) call a comprehensive first-principles investigation. With highly efficient implementation linear complex polarization propagator, we have performed Hartree–Fock Kohn–Sham density functional theory calculations frequency-dependent consisting up 540 atoms. Our...
We present large-scale first-principles calculations of carbohelicenes up to CH[30]. Novel findings include the system size-dependent emergence and dominance circular dichroism bands.
Within the self-consistent field approximation, computationally tractable expressions for isotropic second-order hyperpolarizability have been derived and implemented calculation of two-photon absorption cross sections. The novel tensor average formulation presented in this work allows evaluation damped cubic response functions using only ∼3.3% (one-photon off-resonance regions) ∼10% resonance number auxiliary Fock matrices required when explicitly calculating all needed individual...
We present the implementation of an efficient matrix-folded formalism for evaluation complex response functions and calculation transition properties at level second-order algebraic-diagrammatic construction (ADC(2)) scheme. The underlying algorithms, in combination with adopted hybrid MPI/OpenMP parallelization strategy, enabled calculations UV/vis spectra a guanine oligomer series ranging up to 1032 contracted basis functions, thereby utilizing vast computational resources from 32,768 CPU...