相关实验视频

Updated: Sep 11, 2025

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
08:04

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Published on: May 27, 2020

8.5K

简化费米 - 洛丁自我相互作用校正方法,用于有效的无自我相互作用密度函数计算

Selim Romero1, Yoh Yamamoto2, Tunna Baruah1,2

  • 1Computational Science Program, The University of Texas at El Paso, El Paso, TX, 79968.

Chemphyschem : a European journal of chemical physics and physical chemistry
|August 12, 2025
PubMed
概括

一种新方法,选择轨道自我相互作用校正 (SOSIC),通过专注于特定轨道来简化费米-洛丁轨道计算. 这种方法可以显著加快计算速度,同时保持各种分子性质的高精度.

关键词:
密度函数计算 密度函数计算电子结构 电子结构量子力学的量子力学是什么自交互纠正纠正自交互纠正

更多相关视频

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

8.3K
Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

12.9K

相关概念视频

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...
341
Calculation of Self-inductance01:29

Calculation of Self-inductance

The self-inductance of a circuit, often simply called the inductance, is a purely geometric factor that depends only on the circuit component's structure. More specifically, it depends on the shape and size of the component that lets the flux pass through it, thus inducing an electric field that opposes any current passing through it.
Since the effect of the induced electric field and the back EMF generated depends on the rate of change of current and the self-inductance, the inductance...
453
Van der Waals Equation01:10

Van der Waals Equation

The ideal gas law is an approximation that works well at high temperatures and low pressures. The van der Waals equation of state (named after the Dutch physicist Johannes van der Waals, 1837−1923) improves it by considering two factors.
First, the attractive forces between molecules, which are stronger at higher densities and reduce the pressure, are considered by adding to the pressure a term equal to the square of the molar density multiplied by a positive coefficient a. Second, the volume...
4.5K
Real Gases: Effects of Intermolecular Forces and Molecular Volume Deriving Van der Waals Equation04:01

Real Gases: Effects of Intermolecular Forces and Molecular Volume Deriving Van der Waals Equation

Thus far, the ideal gas law, PV = nRT, has been applied to a variety of different types of problems, ranging from reaction stoichiometry and empirical and molecular formula problems to determining the density and molar mass of a gas. However, the behavior of a gas is often non-ideal, meaning that the observed relationships between its pressure, volume, and temperature are not accurately described by the gas laws. 
35.3K
Fermi Level01:18

Fermi Level

The Fermi-Dirac function is represented by an S-shaped curve indicating the probability of an energy state being occupied by an electron at a given temperature. The Fermi level is the energy level at which there is a fifty percent chance of finding an electron, and it is positioned between the lower-energy valence band and the higher-energy conduction band.
At absolute zero temperature, electrons fill all energy states up to the Fermi level, leaving upper states empty. As the temperature rises,...
812
Hückel's Rule Diagram of π MOs: Frost Circle01:08

Hückel's Rule Diagram of π MOs: Frost Circle

The Frost circle or the inscribed polygon method is a graphical method for determining the relative energies of π molecular orbitals (MOs) for planar, fully conjugated, and monocyclic compounds. This method was first described by A. A. Frost and Boris Musulin in 1953.
A Frost circle is constructed by drawing a polygon whose number of edges is equal to the number of carbons of the given cyclic system, with one of the vertices pointing down. Then, a circle is drawn enclosing the polygon so...
4.7K