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11/2017, ISBN 1107129931, 288
Over the past several decades, computational approaches to studying strongly-interacting systems have become increasingly varied and sophisticated. This book... 
Variational principles | Monte Carlo method
eBook
Physical Review Letters, ISSN 0031-9007, 08/2018, Volume 121, Issue 6, pp. 066402 - 066402
The phase diagram of isotropically expanded graphene cannot be correctly predicted by ignoring either electron correlations, or mobile carbons, or the effect... 
QUANTUM MONTE-CARLO | WAVE-FUNCTION | PHYSICS, MULTIDISCIPLINARY | INSULATOR | MODEL | BASIS-SET | ANSATZ | MOLECULES | Antiferromagnetism | Phase diagrams | Correlation | Energy gap | Graphene | Mathematical analysis | Enthalpy | Crystallization | Dimerization | Strain
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 10/2009, Volume 131, Issue 15, pp. 154116 - 154116-12
We introduce a method for accurate quantum chemical calculations based on a simple variational wave function, defined by a single geminal that couples all the... 
STATE | ENERGIES | MONTE-CARLO CALCULATIONS | ELECTRONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | Physics - Materials Science | Condensed Matter | Materials Science | Physics
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 03/2014, Volume 10, Issue 3, pp. 1048 - 1061
Diradical molecules are essential species involved in many organic and inorganic chemical reactions. The computational study of their electronic structure is... 
DIATOMIC-MOLECULES | PERTURBATION-THEORY | SPIN-FLIP APPROACH | GROUND-STATE | CIS-TRANS ISOMERIZATION | SINGLET-TRIPLET GAPS | POTENTIAL-ENERGY SURFACES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | COUPLED-CLUSTER METHODS | CHEMISTRY, PHYSICAL | CONSISTENT WAVE-FUNCTIONS | EXCITED-STATES
Journal Article
Physical Review Letters, ISSN 0031-9007, 08/2011, Volume 107, Issue 8, pp. 086807 - 086807
We apply a variational wave function capable of describing qualitatively and quantitatively the so-called "resonating valence bond" (RVB) in realistic... 
STATE | ENERGY | CARBON | PHYSICS, MULTIDISCIPLINARY | ANTIFERROMAGNET
Journal Article
Journal of Physical Chemistry C, ISSN 1932-7447, 2016, Volume 120, Issue 46, pp. 26402 - 26413
Clay minerals are ubiquitous in nature, and the manner in which they interact with their surroundings has important industrial and environmental implications.... 
QUANTUM MONTE-CARLO | MINERALS | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY, PHYSICAL | RIETVELD REFINEMENT | NANOSCIENCE & NANOTECHNOLOGY | PARTICLE MESH EWALD | GENERALIZED GRADIENT APPROXIMATION | CHALLENGES | INITIO MOLECULAR-DYNAMICS | HYDROGEN | KAOLINITE STRUCTURE | WATER
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 2008, Volume 129, Issue 16, pp. 164711 - 164711
We present a quantum Monte Carlo study of the hydrogen-benzene system where binding is very weak. We demonstrate that the binding is well described at both... 
STORAGE | WAVE-FUNCTIONS | ENERGY | SOLIDS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | FERMIONS | 0001 GRAPHITE SURFACE | ADSORPTION | H-2 | WALLED CARBON NANOTUBES | AFFINITIES | Physics - Materials Science
Journal Article
Physical Review Letters, ISSN 0031-9007, 02/1998, Volume 80, Issue 8, pp. 1746 - 1749
Journal Article
Physical Review Letters, ISSN 0031-9007, 02/1998, Volume 80, Issue 8, pp. 1746 - 1749
Journal Article
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