线性响应方程的复习:一个简单而高效的代算法

Riccardo Alessandro1, Ivan Giannì1, Federica Pes1

  • 1Dipartimento di Chimica e Chimica Industriale, Università di Pisa Via G. Moruzzi 13, 56124 Pisa, Italy.

概括

我们开发了一种简单而高效的算法,用于解决量子化学方法中的线性反应方程,如哈特里-福克和密度函数理论. 这种新方法通过减少问题大小来简化计算,在测试中证明强大和稳定.

相关概念视频

Linear Approximation in Frequency Domain01:26

Linear Approximation in Frequency Domain

Linear systems are characterized by two main properties: superposition and homogeneity. Superposition allows the response to multiple inputs to be the sum of the responses to each individual input. Homogeneity ensures that scaling an input by a scalar results in the response being scaled by the same scalar.
In contrast, nonlinear systems do not inherently possess these properties. However, for small deviations around an operating point, a nonlinear system can often be approximated as linear....
91
Linear Approximation in Time Domain01:21

Linear Approximation in Time Domain

Nonlinear systems often require sophisticated approaches for accurate modeling and analysis, with state-space representation being particularly effective. This method is especially useful for systems where variables and parameters vary with time or operating conditions, such as in a simple pendulum or a translational mechanical system with nonlinear springs.
For a simple pendulum with a mass evenly distributed along its length and the center of mass located at half the pendulum's length,...
83
Types of Responses of Series RLC Circuits01:11

Types of Responses of Series RLC Circuits

A second-order differential equation characterizes a source-free series RLC circuit, marking its distinct mathematical representation. The complete solution of this equation is a blend of two unique solutions, each linked to the circuit's roots expressed in terms of the damping factor and resonant frequency.
892
Linear time-invariant Systems01:23

Linear time-invariant Systems

A system is linear if it displays the characteristics of homogeneity and additivity, together termed the superposition property. This principle is fundamental in all linear systems. Linear time-invariant (LTI) systems include systems with linear elements and constant parameters.
The input-output behavior of an LTI system can be fully defined by its response to an impulsive excitation at its input. Once this impulse response is known, the system's reaction to any other input can be...
262