Results 61 to 70 of about 2,867,791 (321)
Invariant graphical method for electron-atom scattering coupled-channel equations [PDF]
, 2011 We present application examples of a graphical method for the efficient construction of potential matrix elements in quantum physics or quantum chemistry. The simplicity and power of this method are illustrated through several examples.
Stelbovics, A. T., Wang, J. B.
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Psi4 1.4: Open-source software for high-throughput quantum chemistry.
Journal of Chemical Physics, 2020 PSI4 is a free and open-source ab initio electronic structure program providing implementations of Hartree-Fock, density functional theory, many-body perturbation theory, configuration interaction, density cumulant theory, symmetry-adapted perturbation ...
Daniel G. A. Smith +34 more
semanticscholar +1 more source
Entanglement as Measure of Electron-Electron Correlation in Quantum Chemistry Calculations
, 2005 In quantum chemistry calculations, the correlation energy is defined as the difference between the Hartree-Fock limit energy and the exact solution of the nonrelativistic Schrodinger equation.
Bacon +32 more
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Philosophies, 2020 This paper examines whether classical extensional mereology is adequate for formalizing the whole–parts relation in quantum chemical systems. Although other philosophers have argued that classical extensional and summative mereology does not adequately ...
Marina Paola Banchetti-Robino
doaj +1 more source
Calculating the Thermal Rate Constant with Exponential Speed-Up on a Quantum Computer
, 1998 It is shown how to formulate the ubiquitous quantum chemistry problem of calculating the thermal rate constant on a quantum computer. The resulting exact algorithm scales exponentially faster with the dimensionality of the system than all known ...
Lidar, Daniel A., Wang, Haobin
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Faster identification of optimal contraction sequences for tensor networks [PDF]
, 2014 The efficient evaluation of tensor expressions involving sums over multiple indices is of significant importance to many fields of research, including quantum many-body physics, loop quantum gravity, and quantum chemistry.
Haegeman, Jutho +2 more
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Band Representations and Topological Quantum Chemistry [PDF]
Annual Review of Condensed Matter Physics, 2020 In this article, we provide a pedagogical review of the theory of topological quantum chemistry and topological crystalline insulators. We begin with an overview of the properties of crystal symmetry groups in position and momentum space.
Jennifer Cano, B. Bradlyn
semanticscholar +1 more source
FEBS Letters, EarlyView.This study reveals a unique active site enriched in methionine residues and demonstrates that these residues play a critical role by stabilizing carbocation intermediates through novel sulfur–cation interactions. Structure‐guided mutagenesis further revealed variants with significantly altered product profiles, enhancing pseudopterosin formation. These
Marion Ringel +13 more
wiley +1 more source
Unifying machine learning and quantum chemistry with a deep neural network for molecular wavefunctions [PDF]
Nature Communications, 2019 Machine learning advances chemistry and materials science by enabling large-scale exploration of chemical space based on quantum chemical calculations. While these models supply fast and accurate predictions of atomistic chemical properties, they do not ...
Kristof T. Schütt +4 more
semanticscholar +1 more source
Nuclear Structure Calculations with Coupled Cluster Methods from Quantum Chemistry
, 2004 We present several coupled-cluster calculations of ground and excited states of 4He and 16O employing methods from quantum chemistry. A comparison of coupled cluster results with the results of exact diagonalization of the hamiltonian in the same model ...
Bartlett +39 more
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