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Ericka Roy Miller1, Shane M Parker1

  • 1Department of Chemistry, Case Western Reserve University, 10900 Euclid Ave, Cleveland, Ohio 44106, USA.

PubMed
概括

我们介绍了一种稳定的共振哈特里-福克 (ResHF) 方法来模拟激发状态,改善波函数优化. 这种计算效率高的方法对电子结构计算具有前景.

相关概念视频

Routh-Hurwitz Criterion II01:19

Routh-Hurwitz Criterion II

In the application of the Routh-Hurwitz criterion, two specific scenarios can arise that complicate stability analysis.
The first scenario occurs when a singular zero appears in the first column of the Routh table. This situation creates a division by zero issues. To resolve this, a small positive or negative number, denoted as epsilon (∈), is substituted for the zero. The stability analysis proceeds by assuming a sign for ∈. If ∈ is positive, any sign change in the first...
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Double Resonance Techniques: Overview01:12

Double Resonance Techniques: Overview

Double resonance techniques in Nuclear Magnetic Resonance (NMR) spectroscopy involve the simultaneous application of two different frequencies or radiofrequency pulses to manipulate and observe two distinct nuclear spins. One important application of double resonance is spin decoupling, which selectively suppresses coupling with one type of nucleus while observing the NMR signal from another nucleus, simplifying the spectrum and enhancing resolution.
Spin decoupling is usually achieved by...
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Design Example: Underdamped Parallel RLC Circuit01:17

Design Example: Underdamped Parallel RLC Circuit

Consider designing an oscillator circuit, a crucial component in various electronic devices and systems. The objective is to create an oscillator circuit with specific characteristics: a damped natural frequency of 4 kHz and a damping factor of 4 radians per second. To accomplish this, a parallel RLC circuit is employed, known for its ability to sustain oscillations at a resonant frequency. In this case, the damping factor is pivotal in achieving the desired performance.
Starting with a fixed...
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Stability of Equilibrium Configuration01:23

Stability of Equilibrium Configuration

Understanding the stability of equilibrium configurations is a fundamental part of mechanical engineering. In any system, there are three distinct types of equilibrium: stable, neutral, and unstable.
A stable equilibrium occurs when a system tends to return to its original position when given a small displacement, and the potential energy is at its minimum. An example of a stable equilibrium is when a cantilever beam is fixed at one end and a weight is attached to the other end. If the weight...
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Root Loci for Positive-Feedback Systems01:23

Root Loci for Positive-Feedback Systems

The Hartley oscillator is a positive feedback system that sustains oscillations by feeding the output back to the input in phase, thereby reinforcing the signal. Positive feedback systems can be viewed as negative feedback systems with inverted feedback signals. In these systems, the root locus encompasses all points on the s-plane where the angle of the system transfer function equals 360 degrees.
The construction rules for the root locus in positive feedback systems are similar to those in...
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Oscillations about an Equilibrium Position01:04

Oscillations about an Equilibrium Position

Stability is an important concept in oscillation. If an equilibrium point is stable, a slight disturbance of an object that is initially at the stable equilibrium point will cause the object to oscillate around that point. For an unstable equilibrium point, if the object is disturbed slightly, it will not return to the equilibrium point. There are three conditions for equilibrium points—stable, unstable, and half-stable. A half-stable equilibrium point is also unstable, but is named so...
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