19 votes

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 ...
Godzilla's user avatar
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17 votes
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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 ...
Susi Lehtola's user avatar
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14 votes
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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 ...
Nike Dattani - No Free Time's user avatar
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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: \begin{equation} \tag{1} \psi(x_1,\ldots,x_n;t) = \sum_{j_1=1}^{m_1}\...
Nike Dattani - No Free Time's user avatar
12 votes

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 exact is DFT, really?

I'll try to give a short but reasonably rigorous way of thinking about the exactness of density functional theory (DFT). Consider $N$ electrons under the influence of a fixed external potential $v(\...
wcw's user avatar
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10 votes

What are some of the biggest theoretical and computational challenges in Condensed Phase Chemistry?

The Monte Carlo Sign Problem For classical systems, Monte Carlo works extremely well. Quantum Monte Carlo is very powerful, but there are many interesting systems that suffer from the sign problem, ...
taciteloquence's user avatar
10 votes

References for Molecular Dynamics?

Another good book that starts from the very beginning and it's very hands-on is "The art of molecular dynamics" by D. C. Rapaport. It is particularly useful if you want to code up a MD code ...
lr1985's user avatar
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6 votes

What are the types of Quantum Molecular Dynamics (QMD)?

RPMD (Ring Polymer Molecular Dynamics) Introduction (correlation functions and Kubo transforms): For a time-dependent quantum operator $\hat{A}(t)$ the auto-correlation function of the operator at ...
Nike Dattani - No Free Time's user avatar
6 votes
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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 ...
Nike Dattani - No Free Time's user avatar
5 votes

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 ...
Jack's user avatar
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5 votes

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 ...
LJD's user avatar
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4 votes
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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 ...
Sak's user avatar
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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 Schrödinger equation (SE), I ...
LJD's user avatar
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4 votes

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 ...
Felix's user avatar
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4 votes

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 ...
Ed Smith's user avatar
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2 votes

References for Molecular Dynamics?

Since you are interested in quantum simulation, I would actually suggest reading Feynman and Hibbs Quantum Mechanics and Path Integrals. It is very cheap which is a big plus and also remarkably ...
jheindel's user avatar
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1 vote

Quadrature over three Euler Angles for orientation averaging

I don't know of any exact methods, but quadpy is a really good place to start, and possibly ask the related question there. Not really an answer, but more of a hint....
nickpapior's user avatar
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