Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Concept Videos

Electronic Structure of Atoms02:28

Electronic Structure of Atoms

21.4K

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...
21.4K
Radicals: Electronic Structure and Geometry01:07

Radicals: Electronic Structure and Geometry

4.1K
This lesson delves into the geometry of a radical, which is influenced by the electronic structure of the molecule. The principle is similar to that of a lone pair, where the unpaired electron influences the geometry at the radical center.
Accordingly, the structure of a trivalent radical lies between the geometries of carbocations and carbanions. An sp2-hybridized carbocation is trigonal planar, while an sp3-hybridized carbanion is trigonal pyramidal. Here, the difference in geometry is...
4.1K
Molecular Models02:00

Molecular Models

38.4K
Physical models representing molecular architectures of chemical compounds play essential roles in understanding chemistry. The use of molecular models makes it easier to visualize the structures and shapes of atoms and molecules.
38.4K
Two-Dimensional (2D) NMR: Overview01:12

Two-Dimensional (2D) NMR: Overview

676
The 1D NMR spectrum of large and complex molecules like natural products has complicated splitting patterns and overlapping signals, which can be easily interpreted using 2-dimensional (2D) NMR. Unlike 1D NMR, 2D NMR has two frequency axes that provide the coupling information between the nucleus A and nucleus B in a molecule. The process from which 2D spectra are obtained has four steps.
The first step is the preparation period, during which nucleus A is excited with a radiofrequency pulse....
676
π Electron Effects on Chemical Shift: Overview01:27

π Electron Effects on Chemical Shift: Overview

1.1K
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,...
1.1K
Molecular Geometry and Dipole Moments02:36

Molecular Geometry and Dipole Moments

13.0K
The VSEPR theory can be used to determine the electron pair geometries and molecular structures as follows:
13.0K

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by
Same author

Protein-Enforced Ligand Environments Reshape Classical Coordination Preferences in Copper Polypyridyl Complexes.

Journal of the American Chemical Society·2026
Same author

Connection between <i>GW</i> and Extended Coupled Cluster.

Journal of chemical theory and computation·2026
Same author

Low-Scaling Many-Body Green's Function Calculations for Molecular Systems via Interacting-Bath Dynamical Embedding Theory.

Journal of chemical theory and computation·2026
Same author

Extended Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory for Charge-Transfer State.

Journal of chemical theory and computation·2026
Same author

Orbital-relaxed bath theory for charge-transfer processes in transition-metal complexes.

Physical chemistry chemical physics : PCCP·2026
Same author

Accurate, Full-Dimensional Computations of Thousands of Complex Vibrational Eigenstates with Tree Tensor Network States.

The journal of physical chemistry letters·2026

Related Experiment Video

Updated: Jul 8, 2025

Author Spotlight: Streamlining Visual Dynamics to Simplify Molecular Dynamics Simulations Using Gromacs
05:00

Author Spotlight: Streamlining Visual Dynamics to Simplify Molecular Dynamics Simulations Using Gromacs

Published on: August 9, 2024

1.3K

Block2: A comprehensive open source framework to develop and apply state-of-the-art DMRG algorithms in electronic

Huanchen Zhai1, Henrik R Larsson1, Seunghoon Lee1

  • 1Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California 91125, USA.

The Journal of Chemical Physics
|December 18, 2023
PubMed
Summary
This summary is machine-generated.

block2 is an open-source framework for density matrix renormalization group and matrix product state algorithms. It offers optimized ab initio electronic structure calculations and quantum chemistry extensions for diverse applications.

More Related Videos

Author Spotlight: Magnetometric Characterization of Intermediates in the Solid-State Electrochemistry of Redox-Active Metal-Organic Frameworks
06:53

Author Spotlight: Magnetometric Characterization of Intermediates in the Solid-State Electrochemistry of Redox-Active Metal-Organic Frameworks

Published on: June 9, 2023

2.0K
Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids
08:21

Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids

Published on: April 13, 2022

2.7K

Related Experiment Videos

Last Updated: Jul 8, 2025

Author Spotlight: Streamlining Visual Dynamics to Simplify Molecular Dynamics Simulations Using Gromacs
05:00

Author Spotlight: Streamlining Visual Dynamics to Simplify Molecular Dynamics Simulations Using Gromacs

Published on: August 9, 2024

1.3K
Author Spotlight: Magnetometric Characterization of Intermediates in the Solid-State Electrochemistry of Redox-Active Metal-Organic Frameworks
06:53

Author Spotlight: Magnetometric Characterization of Intermediates in the Solid-State Electrochemistry of Redox-Active Metal-Organic Frameworks

Published on: June 9, 2023

2.0K
Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids
08:21

Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids

Published on: April 13, 2022

2.7K

Area of Science:

  • Computational Physics
  • Quantum Chemistry
  • Materials Science

Background:

  • Density Matrix Renormalization Group (DMRG) and Matrix Product States (MPS) are powerful numerical methods for strongly correlated quantum systems.
  • Implementing these algorithms efficiently, especially for ab initio electronic structure Hamiltonians, presents significant computational challenges.

Purpose of the Study:

  • To introduce block2, an open-source framework designed for implementing and performing DMRG and MPS algorithms.
  • To provide a flexible, extensible, and efficient computational tool for researchers in quantum many-body physics and quantum chemistry.
  • To showcase the framework's capabilities through numerical examples across various applications.

Main Methods:

  • The block2 framework is built upon core DMRG and MPS algorithms.
  • It incorporates specialized optimizations for ab initio electronic structure Hamiltonians.
  • The framework supports various algorithmic extensions, including dynamical correlation theories and quantum chemistry methods.

Main Results:

  • block2 provides out-of-the-box support for key algorithms: eigenstate, time-dependent, response, and finite-temperature calculations.
  • The framework demonstrates high efficiency and flexibility, enabling integration with external numerical packages.
  • Numerical examples illustrate successful applications in diverse scientific domains.

Conclusions:

  • block2 offers a robust and versatile open-source platform for advanced quantum many-body simulations.
  • Its design facilitates research in strongly correlated systems, quantum chemistry, and materials science.
  • The framework empowers researchers with efficient tools for tackling complex quantum problems.