Introduction to Computational Chemistry

By Alexander B. Pacheco. 2011

1,664 citations recorded by the source corpus.

View Paper: https://www.semanticscholar.org/paper/33c56c9da26d3f9e209f697d03568400d0ec5d69

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Citations in the corpus

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations (2010, methodology): “The generalized nonlinear eigenvalue equation (8) is solved using a self-consistent field (SCF) procedure akin to the solution of the Roothaan–Hall (and Pople–Nesbet) equations in the Hartree– Fock (HF) approximation [28–30].”
CALYPSO: A method for crystal structure prediction (2012, background): “According to Bell-Evans-Polanyi principle[16, 39], the low energy basins in potential energy surfaces are expected to occur near other low energy basins.”
Using nano-QSAR to predict the cytotoxicity of metal oxide nanoparticles. (2011, background): “Semi-empirical methods allow calculations of larger systems to be carried out, but their accuracy is often dispute”
Tensor product methods and entanglement optimization for ab initio quantum chemistry (2014, background): “(104) This action is smooth and it acts freely and properly on C, see(232).”
Quantum-information analysis of electronic states of different molecular structures (2010, background): “In standard CI techniques, the trial wave function is written as a linear combination of determinants with expansion coefficients determined by requiring that the energy should be minimized [58].”
Programmable quantum simulations of spin systems with trapped ions (2019, background): “In quantum chemistry and molecular physics, the central problems is to determine the electronic structure and the ground-state energy of atoms and molecules [90].”
Electron – molecule collision calculations using the R-matrix method (2010, methodology): “Before discussing how the inner region Hamiltonian is constructed and diagonalized, it is worth noting that although quantum chemists have developed a number of very efficient algorithms for generating very large lists of configurations and evaluating the resulting matrix elements [260], they are in”
R.E.D. Server: a web service for deriving RESP and ESP charges and building force field libraries for new molecules and molecular fragments (2011, methodology): “The different building blocks used here were optimized using the HF/6-31G** theory level (38) and the version 7.1.”
Quantum algorithms for electronic structure calculations: Particle-hole Hamiltonian and optimized wave-function expansions (2018, unknown): “This is similar to the Complete Active Space self-consistent field (CASSCF) method used to reduce the costs of CI calculations [55].”
cp2k: atomistic simulations of condensed matter systems (2014, methodology): “In cp2k , the computationally most expedient methods are semi-empirical (SE) approaches based on the NDDO Hamiltonian (AM1, MNDO, MNDO/d, PM3, PM6) [45, 46] as well as density functional based tight-binding methods (DFTB) [47].”