By Igor Ying Zhang, Xin Xu (auth.)

*A New-Generation Density sensible: in the direction of Chemical Accuracy for Chemistry of major workforce Elements* covers the latest growth within the improvement of a brand new iteration of density sensible thought (DFT) for exact descriptions of thermochemistry, thermochemical kinetics, and nonbonded interactions of major crew molecules. during this publication, the authors current the doubly hybrid density functionals (DHDFs), which dramatically enhance the accuracy for predictions of severe houses by means of together with the position of the digital (unoccupied) orbitals. The authors not just talk about the theoretical bases of 3 periods of DHDFs but additionally exhibit their functionality utilizing a few well-established benchmarking facts sets.

**Read or Download A New-Generation Density Functional: Towards Chemical Accuracy for Chemistry of Main Group Elements, 1st Edition PDF**

**Similar quantum theory books**

**Mathematical Foundations of Quantum Mechanics**

Mathematical Foundations of Quantum Mechanics used to be a progressive booklet that brought on a sea swap in theoretical physics. the following, John von Neumann, one of many prime mathematicians of the 20 th century, indicates that fab insights in quantum physics could be got by way of exploring the mathematical constitution of quantum mechanics.

Quantum physics has continually been a resource of poser and pleasure. it really is mysterious since it defies good judgment: a global the place atoms exist in locations immediately, cats are at the same time useless and alive, and debris express an odd form of telepathy. it's a satisfaction simply because we have now discovered to control those unusual phenomena.

- Conformal Invariance and Critical Phenomena (Theoretical and Mathematical Physics)
- Nonrelativistic Quantum Mechanics, Edition: 3rd ed
- Unification of Fundamental Forces: The First 1988 Dirac Memorial Lecture

**Additional info for A New-Generation Density Functional: Towards Chemical Accuracy for Chemistry of Main Group Elements, 1st Edition**

**Example text**

ChemPhysChem 13:1486–1494. 201100909 References 43 42. Zhang IY, Xu X (2012) XYG3 and XYGJ-OS performances for noncovalent binding energies relevant to biomolecular structures. Phys Chem Chem Phys 14:12554. 1039/ c2cp40904f 43. Levy M (1979) Universal variational functionals of electron densities, 1st-order density matrices, and natural spin-orbitals and solution of the V-representability problem. Proc Natl Acad Sci USA 76:6062–6065. 6062 44. Hohenberg P, Kohn W (1964) Inhomogeneous electron gas.

1 Levy Constrained Search Approach We start by introducing the ‘‘constrained search’’ approach of Levy [43], which provides a constructive view of Hohenberg-Kohn Theorems and Kohn-Sham scheme [22, 44]. Solving the Schrödinger equation (Eq. q ð2:8Þ ð2:9Þ In the first step, we consider all wavefunctions which yield a given density q, and in the second step, we consider all allowed densities. The minimizing density is then the ground state density q0 , which is just what has already been stated in Eq.

43 is that the source of errors shall be traced back to the improper behavior of (semi) local exchange functionals at the k ! 0 limit [18]. Within this linear model, half of the (semi)local exchange should be replaced by half of the HF exchange. For greater accuracy, Becke introduced the well-established three-parameter scheme (B3, Eq. 71) [19], which is a more empirical model by relaxing the linear approximation. , the M06 family of functionals [77, 78]) have appeared recently, which have push limits of the hybrid functionals, providing very high accuracy for a broad range of complex systems.