![]() Historically, linear-scaling implementations were restricted to basic ground state energy and electron density calculations, but this has also improved in recent years with geometry optimizations and molecular dynamics (MD) becoming available. The linear-scaling DFT is an area of active research in computational chemistry, with the performances improve steadily over the years, especially on parallel high-performance machines. A representative approach is the linear scaling technique Goedecker (1999), which owns a computational cost that scales linearly O ( N ) with the size of the system. Thus, it is of great importance to apply and further develop computational methods which provide physically sound models for large molecules at a reasonable computational cost. ![]() This is because larger molecular systems show interesting phenomena and have important implications in modern biochemistry, biotechnology, and nanotechnology. In part as a result of this general trend, the size of the systems which can be computationally studied has also increased, generating even further needs for large-scale applications. This research topic focuses on covering recent advances within the framework of DFT.Ĭomputational chemistry methods have become increasingly important in recent years, as manifested by their rapidly extending applications in a large number of diverse fields, such as computations of molecular structures and properties, the design of pharmaceutical drugs and novel materials, etc. Although 50 years have passed since the formulation of the Kohn-Sham DFT, many open questions remain, including the mathematical issues in solving the Kohn-Sham equations, the developments of more accurate and efficient density functionals, and applying the DFT calculations to solve more scientific problems. As a result, DFT is now by far the most widely used electronic structure method. Thus, large-scale molecular and solid systems can be studied by DFT with sufficient accuracy, thereby expanding the predictive power inherent in electronic structure theory. The real forte of DFT is its favourable price and performance ratio as compared with electron-correlated wave-function-based methods, such as the Møller–Plesset perturbation theory Binkley and Pople (1975) or coupled cluster theory Čížek (1966). ![]() The Kohn-Sham density functional theory (DFT) Hohenberg and Kohn (1964), Kohn and Sham (1965) marks a decisive breakthrough in these efforts, and in the past few decades DFT has made an unparalleled impact on a variety of interesting and challenging problems in computational chemistry. The interactions between atoms and electrons are governed by the laws of quantum mechanics hence, accurate and efficient computational methods for solving the quantum-mechanical equations are needed. The rapid development of modern computational chemistry has led to a growing need to understand the microscopic mechanisms determining the properties of molecular and solid materials at an atomic level.
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