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Journal of Chemical Theory and Computation, ISSN 1549-9618, 11/2018, Volume 14, Issue 11, pp. 5739 - 5749
We propose the concept of machine learning configuration interaction (MLCI) whereby an artificial neural network is trained on-the-fly to predict important new... 
MONTE-CARLO | CHEMISTRY, PHYSICAL | STATES | DISSOCIATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | Water chemistry | Neural networks | Machine learning | Artificial neural networks | Chemical bonds | Wave functions | Carbon monoxide | Configuration interaction | Iterative methods | Artificial intelligence
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 04/2016, Volume 144, Issue 16, p. 161106
We introduce a new procedure for iterative selection of determinant spaces capable of describing highly correlated systems. This adaptive configuration... 
Potential energy | Adaptive systems | Configuration interaction | CONFIGURATION INTERACTION | POTENTIAL ENERGY | INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY | ITERATIVE METHODS | ACCURACY | DENSITY MATRIX | ELECTRON CORRELATION
Journal Article
Physical Review C - Nuclear Physics, ISSN 0556-2813, 06/2009, Volume 79, Issue 6
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 11/2017, Volume 147, Issue 18, p. 184111
Journal Article
Computer Physics Communications, ISSN 0010-4655, 01/2019, Volume 234, pp. 263 - 277
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 09/2017, Volume 13, Issue 9, p. 4162
The limited precision of floating point arithmetic can lead to the qualitative and even catastrophic failure of quantum chemical algorithms, especially when... 
Purification | Quantum chemistry | Matrix algebra | Nanomaterials | Configuration interaction | Catastrophic failure analysis | Matrix methods | Forecasting | Contamination | Convergence | Algorithms | Robustness (mathematics) | Mathematical models | Wave functions | Eigenvectors | Floating point arithmetic | Iterative methods
Journal Article
Molecular Physics, ISSN 0026-8976, 01/2018, Volume 116, Issue 1, pp. 107 - 117
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 08/2015, Volume 143, Issue 8, p. 084112
A computational scheme for approximate lower bound to eigenvalues of linear operators is elaborated, based on Lowdin's bracketing function. Implementation in... 
LOWEST | PERTURBATION-THEORY | EIGENVALUES | LOWER BOUNDS | EIGENVECTORS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | PROJECTION TECHNIQUE | INNER-PROJECTION | STATE | PRINCIPLE | Eigenvalues | Lower bounds | Configuration interaction | Iterative methods | Upper bounds | Linear operators
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 08/2016, Volume 145, Issue 6, p. 64106
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 03/2009, Volume 130, Issue 10, pp. 104111 - 104111-22
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 04/2008, Volume 128, Issue 14, pp. 144101 - 144101-11
Journal Article
Physical Review A - Atomic, Molecular, and Optical Physics, ISSN 1050-2947, 12/2011, Volume 84, Issue 6
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 01/2015, Volume 142, Issue 4
The potential energy curve of the F{sub 2} molecule is calculated with Fixed-Node Diffusion Monte Carlo (FN-DMC) using Configuration Interaction (CI)-type... 
POTENTIAL ENERGY | STOCHASTIC PROCESSES | MONTE CARLO METHOD | CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS | INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY | MOLECULES | WAVE FUNCTIONS | DIAGRAMS | CONFIGURATION INTERACTION | EXPANSION | FLUORINE | DIFFUSION | OPTIMIZATION | ITERATIVE METHODS
Journal Article
Physical Review A - Atomic, Molecular, and Optical Physics, ISSN 1050-2947, 02/2007, Volume 75, Issue 2
A direct configuration-interaction (CI) approach for studies of Bose-Einstein condensates has been developed and implemented. The reference state is obtained... 
DILUTE-GAS | TRAPS | FIELD | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | MCSCF STATE | ATOMS | SYSTEMS | OPTICS | HARTREE-FOCK | BOSONS | VORTEX | HARTREE-FOCK METHOD | RUBIDIUM | CONFIGURATION INTERACTION | EIGENSTATES | MANY-BODY PROBLEM | MATRICES | ATOMIC AND MOLECULAR PHYSICS | HAMILTONIANS | ITERATIVE METHODS | ANISOTROPY | BOSE-EINSTEIN CONDENSATION
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 03/2016, Volume 12, Issue 3, pp. 1169 - 1178
Journal Article
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