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Q-Chem
Q-Chem is a general-purpose electronic structure package featuring a variety of established and new methods implemented using innovative algorithms that enable fast calculations of large systems on various computer architectures, from laptops and regular lab workstations to midsize clusters, HPCC, and Cloud Computing, cloud computing using density functional theory, density functional and wave-function based approaches. It offers an integrated graphical interface and input generator; a large selection of functionals and correlation methods, including methods for electronically excited states and open-shell systems; solvation models; and wave-function analysis tools. In addition to serving the computational chemistry community, Q-Chem also provides a versatile code development platform. History Q-Chem software is maintained and distributed by Q-Chem, Inc., located in Pleasanton, California, USA. It was founded in 1993 as a result of disagreements within the Gaussian (software), Gau ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Anna Krylov
Anna Igorevna Krylov (Russian: Анна Игоревна Крылова) is the USC Associates Chair in Natural Sciences and Professor of Chemistry at the University of Southern California (USC). Working in the field of theoretical and computational quantum chemistry, she is the inventor of the spin-flip method. Krylov is the president of Q-Chem, Inc. and an elected member of the International Academy of Quantum Molecular Science, the Academia Europaea, thAmerican Academy of Sciences and Letters and the American Academy of Arts and Sciences. Life and education Born in Donetsk, Ukraine (May 6, 1967), Krylov received her M.Sc. (with honors) in Chemistry from Moscow State University in 1990 and her Ph.D. (summa cum laude) from The Hebrew University of Jerusalem working under the supervision of Professor Robert Benny Gerber. Her Ph.D. research at the Fritz Haber Center focused on molecular dynamics in rare gas clusters and matrices. Career Upon completing her Ph.D. in 1996, K ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
John Pople
Sir John Anthony Pople (31 October 1925 – 15 March 2004) was a British theoretical chemist who was awarded the Nobel Prize in Chemistry with Walter Kohn in 1998 for his development of computational methods in quantum chemistry. Early life and education Pople was born in Burnham-on-Sea, Somerset, and attended the Bristol Grammar School. He won a scholarship to Trinity College, Cambridge, in 1943. He received his Bachelor of Arts degree in 1946. Between 1945 and 1947 he worked at the Bristol Aeroplane Company. He then returned to the University of Cambridge and was awarded his PhD in mathematics in 1951 on lone pair electrons. Career After obtaining his PhD, he was a research fellow at Trinity College, Cambridge and then from 1954 a lecturer in the mathematics faculty at Cambridge. In 1958, he moved to the National Physical Laboratory, near London as head of the new basics physics division. He moved to the United States of America in 1964, where he lived the rest ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Martin Head-Gordon
Martin Paul Head-Gordon (''né'' Martin Paul Head) is a professor of chemistry at the University of California, Berkeley, and Lawrence Berkeley National Laboratory working in the area of computational quantum chemistry. He is a member of the International Academy of Quantum Molecular Science. Education A native of Australia, Head-Gordon received his Bachelor of Science and Master of Science degrees from Monash University, followed by a PhD from Carnegie Mellon University working under the supervision of John Pople developing a number of useful techniques including the Head-Gordon-Pople scheme for the evaluation of integrals, and the orbital rotation picture of orbital optimization. Career and research At Berkeley, Martin supervises a group interested in pairing methods, local correlation methods, dual-basis methods, scaled MP2 methods, new efficient algorithms, and very recently corrections to the Kohn-Sham density functional framework. Head-Gordon is one of the founders of Q ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Time-dependent Density Functional Theory
Time-dependent density-functional theory (TDDFT) is a quantum mechanical theory used in physics and chemistry to investigate the properties and dynamics of many-body systems in the presence of time-dependent potentials, such as electric or magnetic fields. The effect of such fields on molecules and solids can be studied with TDDFT to extract features like excitation energies, frequency-dependent response properties, and photoabsorption spectra. TDDFT is an extension of density-functional theory (DFT), and the conceptual and computational foundations are analogous – to show that the (time-dependent) wave function is equivalent to the (time-dependent) electronic density, and then to derive the effective potential of a fictitious non-interacting system which returns the same density as any given interacting system. The issue of constructing such a system is more complex for TDDFT, most notably because the time-dependent effective potential at any given instant depends on t ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
World Community Grid
World Community Grid (WCG) is an effort to create the world's largest volunteer computing platform to perform scientific research that benefits humanity. Launched on November 16, 2004, with proprietary Grid MP client from United Devices and adding support for Berkeley Open Infrastructure for Network Computing (BOINC) in 2005, World Community Grid eventually discontinued the Grid MP client and consolidated on the BOINC platform in 2008. In September 2021, it was announced that IBM transferred ownership to the Krembil Research Institute of University Health Network in Toronto, Ontario. World Community Grid uses unused processing power of consumer devices (PCs, Laptops, Android Smartphones, etc.) to analyse data created by the research groups that participate in the grid. WCG projects have analysed data related to the human genome, the human microbiome, HIV, dengue, muscular dystrophy, cancer, influenza, Ebola, Zika virus, virtual screening, rice crop yields, clean energy, wat ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Peter Gill (chemist)
Peter Malcolm Wallace Gill (born 9 November 1962) is a New Zealand theoretical and computational chemist known for his contribution to density functional theory (DFT). He is an early and main contributor to the computational chemistry software Q-Chem and was the president of the company during 1998–2013. He is especially known for developing the PRISM algorithm for evaluating two-electron integrals and linear-scaling DFT, as well as self-consistent field method for excited state electronic structure. Education and career Gill was born in Auckland and received his BSc in 1983 and MSc in 1984 from the University of Auckland. He received a PhD in 1988 from the Australian National University under the supervision of Leo Radom. During this time, he investigated hemi-bonding and the convergence of perturbation theory in quantum chemistry. After graduation, he conducted postdoctoral work with John Pople at Carnegie Mellon University from 1988 to 1993. Following this stint, Gill ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Hartree–Fock Method
In computational physics and chemistry, the Hartree–Fock (HF) method is a method of approximation for the determination of the wave function and the energy of a quantum many-body system in a stationary state. The method is named after Douglas Hartree and Vladimir Fock. The Hartree–Fock method often assumes that the exact ''N''-body wave function of the system can be approximated by a single Slater determinant (in the case where the particles are fermions) or by a single permanent (in the case of bosons) of ''N'' spin-orbitals. By invoking the variational method, one can derive a set of ''N''-coupled equations for the ''N'' spin orbitals. A solution of these equations yields the Hartree–Fock wave function and energy of the system. Hartree–Fock approximation is an instance of mean-field theory, where neglecting higher-order fluctuations in order parameter allows interaction terms to be replaced with quadratic terms, obtaining exactly solvable Hamiltonians. Especially ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Clean Energy Project
The Clean Energy Project (CEP) was a virtual high-throughput discovery and design effort for the next generation of plastic solar cell materials that has finished. It studies millions of candidate structures to identify suitable compounds for the harvesting of renewable energy from the sun and for other organic electronic applications. It ran on the BOINC platform. Project purpose The project searched for the most suitable organic compounds with which to make solar cells, the best polymeric membranes with which to make fuel cells, and how best to assemble the molecules for such devices. Current project status On June 24, 2013, the Clean Energy Project released its database to the public and the research community. The release was featured on the White House Blog and by several news organizations including the MIT Technology Review. The database contains 150 million density functional theory calculations on 2.3 million molecules. Publications * C. Amador-Bedolla, R. Olivares-A ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Citations
A citation is a reference to a source. More precisely, a citation is an abbreviated alphanumeric expression embedded in the body of an intellectual work that denotes an entry in the bibliographic references section of the work for the purpose of acknowledging the relevance of the works of others to the topic of discussion at the spot where the citation appears. Generally, the combination of both the in-body citation and the bibliographic entry constitutes what is commonly thought of as a citation (whereas bibliographic entries by themselves are not). Citations have several important purposes. While their uses for upholding intellectual honesty and bolstering claims are typically foregrounded in teaching materials and style guides (e.g.,), correct attribution of insights to previous sources is just one of these purposes. Linguistic analysis of citation-practices has indicated that they also serve critical roles in orchestrating the state of knowledge on a particular topic, ident ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Henry F
Henry may refer to: People and fictional characters * Henry (given name), including lists of people and fictional characters * Henry (surname) * Henry, a stage name of François-Louis Henry (1786–1855), French baritone Arts and entertainment * ''Henry'' (2011 film), a Canadian short film * ''Henry'' (2015 film), a virtual reality film * '' Henry: Portrait of a Serial Killer'', a 1986 American crime film * ''Henry'' (comics), an American comic strip created in 1932 by Carl Anderson * "Henry", a song by New Riders of the Purple Sage Places Antarctica * Henry Bay, Wilkes Land Australia * Henry River (New South Wales) * Henry River (Western Australia) Canada * Henry Lake (Vancouver Island), British Columbia * Henry Lake (Halifax County), Nova Scotia * Henry Lake (District of Chester), Nova Scotia New Zealand * Lake Henry (New Zealand) * Henry River (New Zealand) United States * Henry, Illinois * Henry, Indiana * Henry, Nebraska * Henry, South Dakota * Henry County ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
