# Tag Info

## Hot answers tagged quantum-dynamics

### References for Molecular Dynamics?

Another extremely popular resource is Frenkel and Smit's textbook "Understanding Molecular Simulation". It covers all basics on molecular dynamics, Monte Carlo, some common enhanced sampling ...
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### References for Molecular Dynamics?

A good place to start is the classical Allen-Tildesley book, Computer Simulation of Liquids, which covers the basics of molecular dynamics that hasn't really changed in a long time. The book can be ...
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### Can DFT simulate chemical reactions?

DFT can be used for many things. One of them is to calculate an approximation of the ground state energy of a molecule. By calculating the ground state energies of all reactants, and all products, you ...
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### How is MCTDH derived?

I will outline the way it was derived in the original 1990 paper. We start with an ansatz for the time-dependent wavefunction: \tag{1} \psi(x_1,\ldots,x_n;t) = \sum_{j_1=1}^{m_1}\...

### Can DFT simulate chemical reactions?

In this answer I would like to supplement the existing, concise answers with some detailed contexts. I assume that you are interested in either the thermodynamics or kinetics, or both, of a molecular ...
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### How to calculate state population from MCTDH?

The part of the paper where they give the formula for the populations is here: "The timedependent (TD) vibronic wavefunction of the system is computed solving the TD Schroedinger Equation. It is ...

### Can DFT simulate chemical reactions?

Can you simulate the chemical reaction between two or more molecules using DFT? The short answer is no. In essence, DFT is solving the Kohn-Sham equation, which is a time-independent Schrodinger ...
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### How to construct the single particle function (SPF) basis in MCTDH?

I believe that Eq.13 of the same reference is the construction you are asking about. Since MCTDH is an initial value problem, you have to construct the SPFs at the initial time by choosing the initial ...
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### Time Evolution of the Hartree-Fock Wave Function

In order to determine the time evolution of a Hartree-Fock state, the Time-Dependent Hartree-Fock (TDHF) method is indeed a suitable approach. TDHF is a mean-field method used to study the dynamics of ...
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### How is MCTDH derived?

This response comes late, but I hope you or other readers will find it useful. Regarding your question on how to derive MCTDH equations (directly) from the time-dependent SchrÃ¶dinger equation (SE), I ...
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### What is the "overcoherence problem" in Ehrenfest dynamics?

Generally speaking, Ehrenfest dynamics tries to model nonadiabatic processes. These are processes where an electronic wavepacket propagates on several potential energy surfaces. The different surfaces ...
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### References for Molecular Dynamics?

Also worth mentioning Bill Hoover's excellent textbooks, Molecular Dynamics which provide an introduction and a slightly different perspective on molecular dynamics, along with Computational ...
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