History of computational chemistry | Wikipedia audio article
Channel: wikipedia tts
Date: 27/12/2018

This is an audio version of the Wikipedia Article:
https://en.wikipedia.org/wiki/Computational_chemistry


00:03:24 1 History
00:07:57 2 Fields of application
00:10:04 3 Accuracy
00:12:27 4 Methods
00:15:26 4.1 iAb initio/i methods
00:19:00 4.2 Density functional methods
00:19:53 4.3 Semi-empirical methods
00:21:05 4.4 Molecular mechanics
00:22:11 4.5 Methods for solids
00:22:53 4.6 Chemical dynamics
00:24:01 4.7 Molecular dynamics
00:24:33 4.8 Quantum mechanics/Molecular mechanics (QM/MM)
00:24:57 5 Interpreting molecular wave functions
00:25:46 6 Software packages
00:26:32 7 See also
00:26:41 8 Notes and references
00:26:50 9 Bibliography
00:28:57 10 Specialized journals on computational chemistry
00:29:36 11 External links



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SUMMARY
=======
Computational chemistry is a branch of chemistry that uses computer simulation to assist in solving chemical problems. It uses methods of theoretical chemistry, incorporated into efficient computer programs, to calculate the structures and properties of molecules and solids. It is necessary because, apart from relatively recent results concerning the hydrogen molecular ion (dihydrogen cation, see references therein for more details), the quantum many-body problem cannot be solved analytically, much less in closed form.  While computational results normally complement the information obtained by chemical experiments, it can in some cases predict hitherto unobserved chemical phenomena. It is widely used in the design of new drugs and materials.
Examples of such properties are structure (i.e., the expected positions of the constituent atoms), absolute and relative (interaction) energies, electronic charge density distributions, dipoles and higher multipole moments, vibrational frequencies, reactivity, or other spectroscopic quantities, and cross sections for collision with other particles.
The methods used cover both static and dynamic situations. In all cases, the computer time and other resources (such as memory and disk space) increase rapidly with the size of the system being studied.  That system can be one molecule, a group of molecules, or a solid.  Computational chemistry methods range from very approximate to highly accurate; the latter are usually feasible for small systems only. Ab initio methods are based entirely on quantum mechanics and basic physical constants. Other methods are called empirical or semi-empirical because they use additional empirical parameters.
Both ab initio and semi-empirical approaches involve approximations.  These range from simplified forms of the first-principles equations that are easier or faster to solve, to approximations limiting the size of the system (for example, periodic boundary conditions), to fundamental approximations to the underlying equations that are required to achieve any solution to them at all.  For example, most ab initio calculations make the Born–Oppenheimer approximation, which greatly simplifies the underlying Schrödinger equation by assuming that the nuclei remain in place during the calculation.  In principle, ab initio methods eventually converge to the exact solution of the underlying equations as the number of approximations is reduced.  In practice, however, it is impossible to eliminate all approximations, and residual error inevitably remains.  The goal of computational chemistry is to minimize this residual error while keeping the calculations tractable.
In some cases, the details of electronic structure are less important than the long-time phase space behavior of molecules. This is the case in conformational studies of proteins and protein-ligand binding thermodynamics. Classical approximations to the potential energy surface are used, as they are computationally less intensive than electronic calculations, to enable longer simulations of molecular dynamics. Furthermore,  ...