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Multi-configuration time-dependent Hartree

quantum chemistry algorithm

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Record originEnglish Wikipedia
Text licenseCC BY-SA 4.0
Source revisionAug 11, 2026
Entity authorityQ386606
Source-derived summary

Multi-configuration time-dependent Hartree (MCTDH) is an approach to quantum molecular dynamics, an algorithm to solve the time-dependent Schrödinger equation for multidimensional dynamical systems consisting of distinguishable particles. The nuclei of molecules is one example of such particles and their vibrational motion is a form of time-dependence. The method uses an overall wavefunction composed of products of single-particle wavefunctions as first proposed by Douglas Hartree in 1927. The "multiconfiguration" part of the method refers to combining multiple such products.

MCTDH can predict the motion of the nuclei of a molecular system evolving on one or several coupled electronic potential energy surfaces. It is an approximate method whose numerical efficiency decreases with growing accuracy.

MCTDH is suited for multi-dimensional problems, in particular for problems that are difficult or even impossible to solve in conventional ways.

Methods

Basic algorithm

Wavefunction expansion

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The public source identifies “Multi-configuration time-dependent Hartree” as quantum chemistry algorithm. This brief keeps that definition visible, then builds a research path around Multi-configuration, time-dependent and Hartree.

Editorial reviewA concise reference frame for defining the subject, testing terminology and identifying the institution closest to the evidence. The current lead gives the account dated anchors—1927—that can be checked directly. The selected authority fields contribute no independent date. Its value is orientation rather than verdict, with Multi-configuration, time-dependent and Hartree providing the first useful test.
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This entry incorporates text from Multi-configuration time-dependent Hartree” on English Wikipedia. Contributors are listed in the page history. Text is available under the Creative Commons Attribution-ShareAlike 4.0 License. Selected authority identifiers and statements are retrieved from Wikidata under CC0; their references and qualifiers remain part of the verification path.