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Updated: May 30, 2025

Probing C84-embedded Si Substrate Using Scanning Probe Microscopy and Molecular Dynamics
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Probing C84-embedded Si Substrate Using Scanning Probe Microscopy and Molecular Dynamics

Published on: September 28, 2016

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推进C,Si和SiC复杂系统的带结构模拟:一种机器学习驱动的密度功能紧固结合方法

Guozheng Fan1,2, Yu Jing1, Thomas Frauenheim3,4

  • 1Jiangsu Co-Innovation Centre of Efficient Processing and Utilization of Forest Resources, College of Chemical Engineering, Nanjing Forestry University, Nanjing 210037, China. yujing@njfu.edu.cn.

Physical chemistry chemical physics : PCCP
|January 31, 2025
PubMed
概括

我们开发了一种机器学习 (ML) 工作流来优化电子带结构,使用密度功能紧密结合 (DFTB). 这种ML方法准确地复制了各种材料和几何形状的昂贵的混合功能计算.

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

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相关概念视频

Band Theory02:35

Band Theory

When two or more atoms come together to form a molecule, their atomic orbitals combine and molecular orbitals of distinct energies result. In a solid, there are a large number of atoms, and therefore a large number of atomic orbitals that may be combined into molecular orbitals. These groups of molecular orbitals are so closely placed together to form continuous regions of energies, known as the bands.
The energy difference between these bands is known as the band gap.
Conductor, Semiconductor,...
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Energy Bands in Solids01:01

Energy Bands in Solids

Isolated atoms have discrete energy levels that are well described by the Bohr model. And, it quantifies the energy of an electron in a hydrogen atom as En. Higher quantum numbers 'n' yield less negative, closer electron energy levels.
 Band Formation:
When atoms are brought close together, as in a solid, these discrete energy levels begin to split due to the overlap of electron orbitals from adjacent atoms. This split occurs because of the Pauli exclusion principle, which states...
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Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
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Molecular Models02:00

Molecular Models

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.
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Mechanistic Models: Compartment Models in Algorithms for Numerical Problem Solving01:29

Mechanistic Models: Compartment Models in Algorithms for Numerical Problem Solving

Mechanistic models play a crucial role in algorithms for numerical problem-solving, particularly in nonlinear mixed effects modeling (NMEM). These models aim to minimize specific objective functions by evaluating various parameter estimates, leading to the development of systematic algorithms. In some cases, linearization techniques approximate the model using linear equations.
In individual population analyses, different algorithms are employed, such as Cauchy's method, which uses a...
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