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Basis Set Superposition Error
In quantum chemistry, calculations using finite basis sets are susceptible to basis set superposition error (BSSE). As the atoms of interacting molecules (or of different parts of the same molecule - intramolecular BSSE) approach one another, their basis functions overlap. Each monomer "borrows" functions from other nearby components, effectively increasing its basis set and improving the calculation of derived properties such as energy. If the total energy is minimised as a function of the system geometry, the short-range energies from the mixed basis sets must be compared with the long-range energies from the unmixed sets, and this mismatch introduces an error. Other than using infinite basis sets, two methods exist to eliminate the BSSE. In the ''chemical Hamiltonian approach'' (CHA), basis set mixing is prevented ''a priori'', by replacing the conventional Hamiltonian with one in which all the projector-containing terms that would allow mixing have been removed. In the ''co ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Quantum Chemistry
Quantum chemistry, also called molecular quantum mechanics, is a branch of physical chemistry focused on the application of quantum mechanics to chemical systems, particularly towards the quantum-mechanical calculation of electronic contributions to physical and chemical properties of Molecule, molecules, Material, materials, and solutions at the atomic level. These calculations include systematically applied approximations intended to make calculations computationally feasible while still capturing as much information about important contributions to the computed Wave function, wave functions as well as to observable properties such as structures, spectra, and Thermodynamics, thermodynamic properties. Quantum chemistry is also concerned with the computation of quantum effects on molecular dynamics and chemical kinetics. Chemists rely heavily on spectroscopy through which information regarding the Quantization (physics), quantization of energy on a molecular scale can be obtained ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Basis Set (chemistry)
In theoretical chemistry, theoretical and computational chemistry, a basis set is a set of Function (mathematics), functions (called basis functions) that is used to represent the Wave function, electronic wave function in the Hartree–Fock method or Density functional theory, density-functional theory in order to turn the partial differential equations of the model into algebraic equations suitable for efficient implementation on a computer. The use of basis sets is equivalent to the use of an approximate resolution of the identity: the Atomic orbital, orbitals , \psi_i\rangle are expanded within the basis set as a linear combination of the basis functions , \psi_i\rangle \approx \sum_\mu c_ , \mu\rangle, where the expansion coefficients c_ are given by c_ = \sum_\nu \langle \mu, \nu \rangle^ \langle \nu , \psi_i \rangle. The basis set can either be composed of atomic orbitals (yielding the linear combination of atomic orbitals approach), which is the usual choice within the qua ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Journal Of Chemical Physics
''The Journal of Chemical Physics'' is a scientific journal published by the American Institute of Physics that carries research papers on chemical physics."About the Journal" from the ''Journal of Chemical Physics'' website. Two volumes, each of 24 issues, are published annually. It was established in 1933 when '''' editors refused to publish theoretical works. The editors have been: *2019–present: Tim Lian *2008–2018: Marsha I. Lester *2007–2008: [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Energy
Energy () is the physical quantity, quantitative physical property, property that is transferred to a physical body, body or to a physical system, recognizable in the performance of Work (thermodynamics), work and in the form of heat and light. Energy is a Conservation law, conserved quantity—the law of conservation of energy states that energy can be Energy transformation, converted in form, but not created or destroyed. The unit of measurement for energy in the International System of Units (SI) is the joule (J). Forms of energy include the kinetic energy of a moving object, the potential energy stored by an object (for instance due to its position in a Classical field theory, field), the elastic energy stored in a solid object, chemical energy associated with chemical reactions, the radiant energy carried by electromagnetic radiation, the internal energy contained within a thermodynamic system, and rest energy associated with an object's rest mass. These are not mutual ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Hamiltonian (quantum Mechanics)
In quantum mechanics, the Hamiltonian of a system is an operator corresponding to the total energy of that system, including both kinetic energy and potential energy. Its spectrum, the system's ''energy spectrum'' or its set of ''energy eigenvalues'', is the set of possible outcomes obtainable from a measurement of the system's total energy. Due to its close relation to the energy spectrum and time-evolution of a system, it is of fundamental importance in most formulations of quantum theory. The Hamiltonian is named after William Rowan Hamilton, who developed a revolutionary reformulation of Newtonian mechanics, known as Hamiltonian mechanics, which was historically important to the development of quantum physics. Similar to vector notation, it is typically denoted by \hat, where the hat indicates that it is an operator. It can also be written as H or \check. Introduction The Hamiltonian of a system represents the total energy of the system; that is, the sum of the kine ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Projection Operator
In linear algebra and functional analysis, a projection is a linear transformation P from a vector space to itself (an endomorphism) such that P\circ P=P. That is, whenever P is applied twice to any vector, it gives the same result as if it were applied once (i.e. P is idempotent). It leaves its image unchanged. This definition of "projection" formalizes and generalizes the idea of graphical projection. One can also consider the effect of a projection on a geometrical object by examining the effect of the projection on points in the object. Definitions A projection on a vector space V is a linear operator P\colon V \to V such that P^2 = P. When V has an inner product and is complete, i.e. when V is a Hilbert space, the concept of orthogonality can be used. A projection P on a Hilbert space V is called an orthogonal projection if it satisfies \langle P \mathbf x, \mathbf y \rangle = \langle \mathbf x, P \mathbf y \rangle for all \mathbf x, \mathbf y \in V. A projection on a Hi ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Chemical Reviews
''Chemical Reviews'' is peer-reviewed scientific journal published twice per month by the American Chemical Society. It publishes review articles on all aspects of chemistry. It was established in 1924 by William Albert Noyes (University of Illinois). The editor-in-chief is Sharon Hammes-Schiffer. Abstracting and indexing The journal is abstracted and indexed in Chemical Abstracts Service, CAB International, EBSCOhost, ProQuest, PubMed, Scopus, and the Science Citation Index. According to the ''Journal Citation Reports'', the journal has a 2023 impact factor of 51.4. Journal ranking summary Based on the latest announced rankings, ''Chemical Reviews'' is positioned among the top journals in the field of chemistry across multiple citation databases. The following table summarizes its performance across Scopus and Web of Science. Journal ranking summary (2023)JRank: Chemical Reviewshttps://jrank.net/journals/chem-rev/metrics/ref> See also * Accounts of Chemical Research ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Journal Of Computational Chemistry
The ''Journal of Computational Chemistry'' is a peer-reviewed scientific journal published since 1980 by John Wiley & Sons. It covers research, contemporary developments in theory and methodology, and applications in all areas of computational chemistry, including ab initio quantum chemistry methods and semiempirical methods, density functional theory, molecular mechanics, molecular dynamics, statistical mechanics, cheminformatics, biomolecular structure prediction, molecular design, and bioinformatics. According to the ''Journal Citation Reports'', the journal has a 2020 impact factor The impact factor (IF) or journal impact factor (JIF) of an academic journal is a type of journal ranking. Journals with higher impact factor values are considered more prestigious or important within their field. The Impact Factor of a journa ... of 3.376, ranking it 80th out of 179 journals in the category "Chemistry, Multidisciplinary". References External links * Chemistry journa ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Journal Of Chemical Theory And Computation
The ''Journal of Chemical Theory and Computation'' is a monthly peer-reviewed scientific journal, established in 2005 by the American Chemical Society. The editor-in-chief is Laura Gagliardi (University of Chicago). Originally bimonthly, the journal switched to monthly in 2008. Abstracting and indexing The journal is abstracted and indexed in: According to the ''Journal Citation Reports'', the journal has a 2023 impact factor The impact factor (IF) or journal impact factor (JIF) of an academic journal is a type of journal ranking. Journals with higher impact factor values are considered more prestigious or important within their field. The Impact Factor of a journa ... of 5.7. See also References External links * {{American Chemical Society Journals American Chemical Society academic journals Monthly journals English-language journals Academic journals established in 2005 Computational chemistry Quantum chemistry Theoretical chemistry Chemistry journals ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
International Journal Of Quantum Chemistry
The ''International Journal of Quantum Chemistry'' is a peer-reviewed scientific journal publishing original, primary research and review articles on all aspects of quantum chemistry, including an expanded scope focusing on aspects of materials science, biochemistry, biophysics, quantum physics, quantum information theory, etc. According to the ''Journal Citation Reports'', the journal has a 2020 impact factor of 2.444. It was established in 1967 by Per-Olov Löwdin Per-Olov Löwdin (October 28, 1916 – October 6, 2000) was a Swedish physicist, professor at the University of Uppsala from 1960 to 1983, and in parallel at the University of Florida until 1993. A former graduate student under Ivar Waller, Löw .... In 2011, the journal moved to an in-house editorial office model, in which a permanent team of full-time, professional editors is responsible for article scrutiny and editorial content. References External links * Chemistry journals Academic journals establis ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Basis Set (chemistry)
In theoretical chemistry, theoretical and computational chemistry, a basis set is a set of Function (mathematics), functions (called basis functions) that is used to represent the Wave function, electronic wave function in the Hartree–Fock method or Density functional theory, density-functional theory in order to turn the partial differential equations of the model into algebraic equations suitable for efficient implementation on a computer. The use of basis sets is equivalent to the use of an approximate resolution of the identity: the Atomic orbital, orbitals , \psi_i\rangle are expanded within the basis set as a linear combination of the basis functions , \psi_i\rangle \approx \sum_\mu c_ , \mu\rangle, where the expansion coefficients c_ are given by c_ = \sum_\nu \langle \mu, \nu \rangle^ \langle \nu , \psi_i \rangle. The basis set can either be composed of atomic orbitals (yielding the linear combination of atomic orbitals approach), which is the usual choice within the qua ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Quantum Chemistry
Quantum chemistry, also called molecular quantum mechanics, is a branch of physical chemistry focused on the application of quantum mechanics to chemical systems, particularly towards the quantum-mechanical calculation of electronic contributions to physical and chemical properties of Molecule, molecules, Material, materials, and solutions at the atomic level. These calculations include systematically applied approximations intended to make calculations computationally feasible while still capturing as much information about important contributions to the computed Wave function, wave functions as well as to observable properties such as structures, spectra, and Thermodynamics, thermodynamic properties. Quantum chemistry is also concerned with the computation of quantum effects on molecular dynamics and chemical kinetics. Chemists rely heavily on spectroscopy through which information regarding the Quantization (physics), quantization of energy on a molecular scale can be obtained ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
