Related Experiment Video
Updated: Aug 26, 2025
Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
Published on: May 27, 2020
Sum-of-products form of the molecular electronic Hamiltonian and application within the MCTDH method
Sudip Sasmal1, Oriol Vendrell1
1Theoretische Chemie, Physikalisch-Chemisches Institut, Universität Heidelberg, Im Neuneheimer Feld 229, 69120 Heidelberg, Germany.
Abstract:
We introduce two different approaches to represent the second-quantized electronic Hamiltonian in a sum-of-products form. These procedures aim at mitigating the quartic scaling of the number of terms in the Hamiltonian with respect to the number of spin orbitals and thus enable applications to larger molecular systems. Here, we describe the application of these approaches within the multi-configuration time-dependent Hartree framework. This approach is applied to the calculation of eigenenergies of LiH and electronic ionization spectrum of H2O.
Related Concept Videos
02:35Molecular Orbital Theory I
02:40MO Theory and Covalent Bonding
03:51Molecular Orbital Theory II
01:18π Molecular Orbitals of the Allyl Cation and Anion
01:13¹H NMR: Complex Splitting
Splitting diagrams or splitting tree diagrams are routinely used to depict such complex couplings. While drawing splitting diagrams, the splitting with the larger coupling constant is usually applied...
02:28Electronic Structure of Atoms
An atom comprises protons and neutrons, which are contained inside the dense, central core called the nucleus, with electrons present around the nucleus. Taking into account the wave–particle duality of electrons and the uncertainty in position around the nucleus, quantum mechanics provides a more accurate model for the atomic structure. It describes atomic orbitals as the regions around the nucleus where electrons of discrete energy exist, characterized by four quantum...