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Related Concept Videos

Electronic Structure of Atoms02:28

Electronic 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 numbers:  n, l, ml, and...
π Electron Effects on Chemical Shift: Overview01:27

π Electron Effects on Chemical Shift: Overview

An applied magnetic field causes loosely bound π-electrons in organic molecules to circulate, producing a local or induced diamagnetic field over a large spatial volume. As the molecules tumble in solution, the field generated by π-electrons in spherical substituents results in a zero net field. However, the net field generated by π-electrons in non-spherical substituents is not zero. The effect of this induced field depends on the orientation of the molecule with respect to B0, resulting in...
The Energies of Atomic Orbitals03:21

The Energies of Atomic Orbitals

In an atom, the negatively charged electrons are attracted to the positively charged nucleus. In a multielectron atom, electron-electron repulsions are also observed. The attractive and repulsive forces are dependent on the distance between the particles, as well as the sign and magnitude of the charges on the individual particles. When the charges on the particles are opposite, they attract each other. If both particles have the same charge, they repel each other.
Fermi Level Dynamics01:12

Fermi Level Dynamics

The vacuum level denotes the energy threshold required for an electron to escape from a material surface. It is usually positioned above the conduction band of a semiconductor and acts as a benchmark for comparing electron energies within various materials.
Electron affinity in semiconductors refers to the energy gap between the minimum of its conduction band and the vacuum level and it is a critical parameter in determining how easily a semiconductor can accept additional electrons.
The work...
Spin–Spin Coupling Constant: Overview01:08

Spin–Spin Coupling Constant: Overview

In bromoethane, the three methyl protons are coupled to the two methylene protons that are three bonds away. In accordance with the n+1 rule, the signal from the methyl protons is split into three peaks with 1:2:1 relative intensities. The methylene protons appear as a quartet, with the relative intensities of 1:3:3:1.
Qualitatively, any spin plus-half nucleus polarizes the spins of its electrons to the minus-half state. Consequently, the paired electron in the hydrogen–carbon bond must have a...
Equilibrium Conditions for a Particle01:23

Equilibrium Conditions for a Particle

When an object is in equilibrium, it is either at rest or moving with a constant velocity. There are two types of equilibrium: static and dynamic. Static equilibrium occurs when an object is at rest, while dynamic equilibrium occurs when an object is moving with a constant velocity. In both cases, there must be a balance of forces acting on the object.
To understand the concept of equilibrium, let us first consider the forces acting on an object. When different forces act on an object, they can...

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TiDES: A time-dependent electronic structure code for real-time electron and spin dynamics.

Matthew C Rohan1, Victor A Suarez1, Mikhayla Clothier1

  • 1School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332, USA.

The Journal of Chemical Physics
|June 18, 2026
PubMed
Summary
This summary is machine-generated.

We introduce TiDES (Time-Dependent Electronic Structure), an open-source Python package for real-time electronic structure calculations. This modular code enables advanced simulations of electron and spin dynamics, including ionization events and coupled electronic-nuclear motion.

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Area of Science:

  • Computational Chemistry
  • Quantum Mechanics
  • Materials Science

Background:

  • Accurate simulation of electronic structure dynamics is crucial for understanding chemical reactions and material properties.
  • Existing methods often lack modularity, hindering the development of new theoretical approaches.
  • Real-time propagation methods offer a powerful way to study non-equilibrium phenomena.

Purpose of the Study:

  • To present the TiDES (Time-Dependent Electronic Structure) code, an open-source package for real-time electronic structure theory.
  • To provide a modular and extensible platform for developing and implementing new computational chemistry methodologies.
  • To enable simulations of complex quantum phenomena, including ionization and coupled electron-nuclear dynamics.

Main Methods:

  • Development of the TiDES software package in Python, interfacing with the PySCF quantum chemistry library.
  • Implementation of real-time time-dependent Hartree-Fock and time-dependent density functional theory with various electronic frameworks.
  • Inclusion of the ab initio Ehrenfest dynamics method for coupled electron-nuclear motion and complex absorbing potentials for ionization simulations.

Main Results:

  • Demonstration of TiDES's capability to simulate spectroscopic properties and non-equilibrium electron and spin dynamics.
  • Successful integration of external potentials for dynamic simulations.
  • Seamless interfacing with PySCF features like spin-orbit coupling for advanced real-time calculations.

Conclusions:

  • TiDES provides a powerful, modular, and customizable tool for advanced real-time electronic structure calculations.
  • The code facilitates the study of complex quantum dynamics, including ionization and electron-nuclear coupled motion.
  • TiDES empowers researchers to develop and apply novel methodologies in computational chemistry and materials science.