Search results for "Quantum"

showing 10 items of 9714 documents

Correction of cavity-induced errors in polarization charges of continuum solvation models

1998

Computational MathematicsAb initio quantum chemistry methodsChemistryImplicit solvationPhysical chemistryGeneral ChemistryPolarization (electrochemistry)Molecular physicsJournal of Computational Chemistry
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Multistate active spaces from local CAS-SCF molecular orbitals: the photodissociation of HFCO as an example.

2005

A recently developed algorithm to generate localized molecular orbitals (LMO) is applied to the study of excited states along a photodissociation process. The LMOs allow for the selection of a consistent complete active space (CAS) for the simultaneous description of all the electronic states involved in a multistate process on the basis of simple chemical criteria. The local nature of the orbitals is used to label them in a unique way that does not depend on the molecular geometry. The selection of the electronic configurations of interest for the set of target states on only the basis of the dominant excitations required by the simplest configuration interaction (CI) descriptions for both…

Computational MathematicsBasis (linear algebra)ChemistryQuantum mechanicsExcited stateMolecular orbitalGeneral ChemistryComplete active spaceLocalized molecular orbitalsElectron configurationConfiguration interactionAtomic physicsPotential energyJournal of computational chemistry
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<I>A Special Issue on</I> Theoretical and Mathematical Aspects of Discrete Time Quantum Walks

2013

Computational MathematicsDiscrete time and continuous timeGeneral Materials ScienceQuantum walkGeneral ChemistryStatistical physicsElectrical and Electronic EngineeringCondensed Matter PhysicsMathematicsJournal of Computational and Theoretical Nanoscience
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New dimension indices for the characterization of the solvent-accessible surface

2001

Computational MathematicsTheoretical physicssymbols.namesakeDimension (vector space)ChemistryQuantum mechanicssymbolsVan der Waals radiusGeneral ChemistryFractal dimensionAccessible surface areaCharacterization (materials science)Journal of Computational Chemistry
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The molecular structure of N-hydroxyurea

1996

Ab initio calculations were performed on the tautomers and conformers of N-hydroxyurea using a 6-31G** basis set. The minimum-energy structures have been found and the importance of the intramolecular hydrogen bond as the stabilizing factor was pointed out. © 1996 John Wiley & Sons, Inc.

Computational chemistryChemistryHydrogen bondAb initio quantum chemistry methodsIntramolecular forceMoleculeN-HydroxyureaPhysical and Theoretical ChemistryCondensed Matter PhysicsConformational isomerismTautomerAtomic and Molecular Physics and OpticsBasis set
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Nondipolar Structures With Threefold Symmetry For Nonlinear Optics

1997

Computational chemistryChemistryQuantum mechanicsOrganic ChemistryNonlinear opticsGeneral ChemistryCatalysisThreefold symmetryChemistry - A European Journal
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How Low Can Approximate Degree and Quantum Query Complexity Be for Total Boolean Functions?

2012

It has long been known that any Boolean function that depends on n input variables has both degree and exact quantum query complexity of Omega(log n), and that this bound is achieved for some functions. In this paper we study the case of approximate degree and bounded-error quantum query complexity. We show that for these measures the correct lower bound is Omega(log n / loglog n), and we exhibit quantum algorithms for two functions where this bound is achieved.

Computational complexity theoryGeneral MathematicsFOS: Physical sciences0102 computer and information sciences02 engineering and technology01 natural sciencesUpper and lower boundsTheoretical Computer ScienceComplexity indexCombinatorics0202 electrical engineering electronic engineering information engineeringBoolean functionMathematicsQuantum computerDiscrete mathematicsQuantum PhysicsApproximation theoryDegree (graph theory)TheoryofComputation_GENERALApproximation algorithmComputational MathematicsComputational Theory and Mathematics010201 computation theory & mathematics020201 artificial intelligence & image processingQuantum algorithmQuantum Physics (quant-ph)Quantum complexity theory2013 IEEE Conference on Computational Complexity
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Fermion sign problem in imaginary-time projection continuum quantum Monte Carlo with local interaction

2016

We use the Shadow Wave Function formalism as a convenient model to study the fermion sign problem affecting all projector Quantum Monte Carlo methods in continuum space. We demonstrate that the efficiency of imaginary time projection algorithms decays exponentially with increasing number of particles and/or imaginary-time propagation. Moreover, we derive an analytical expression that connects the localization of the system with the magnitude of the sign problem, illustrating this prediction through some numerical results. Finally, we discuss the fermion sign problem computational complexity and methods for alleviating its severity.

Computational complexity theoryQuantum Monte CarloFOS: Physical sciences02 engineering and technology01 natural scienceslaw.inventionCondensed Matter - Strongly Correlated ElectronslawPhysics - Chemical Physics0103 physical sciencesStatistical physics010306 general physicsWave functionProjection algorithmsChemical Physics (physics.chem-ph)Numerical sign problemPhysicsStrongly Correlated Electrons (cond-mat.str-el)FermionComputational Physics (physics.comp-ph)021001 nanoscience & nanotechnologyImaginary timeCondensed Matter - Other Condensed MatterClassical mechanicsProjector0210 nano-technologyPhysics - Computational PhysicsOther Condensed Matter (cond-mat.other)Physical Review E
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Datorzinātne un informācijas tehnoloģijas: Datu bāzes un informācijas sistēmas: doktorantu konsorcijs. Sestā Starptautiskā Baltijas konference Baltic…

2004

The Baltic Conference on Databases and Information Systems is a biannual international forum for technical discussion among researchers and developers of database and information systems. The objective of the conference is to bring together researchers as well as practitioners and PhD students in the field of computing research that will improve the construction of future information systems. On the other hand, the conference is giving opportunities to developers, users and researchers of advanced IS technologies to present their work and to exchange their ideas and at the same time providing a feedback to database community.

Computational complexityDatnesQuantum algorithmsDatabasesDataInformation systems:TECHNOLOGY::Information technology::Computer science [Research Subject Categories]DatubāzesQuantum computingBoolean functionsInformācijas sistēmas
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Shuttling-Based Trapped-Ion Quantum Information Processing

2020

Moving trapped-ion qubits in a microstructured array of radiofrequency traps offers a route toward realizing scalable quantum processing nodes. Establishing such nodes, providing sufficient functionality to represent a building block for emerging quantum technologies, e.g., a quantum computer or quantum repeater, remains a formidable technological challenge. In this review, the authors present a holistic view on such an architecture, including the relevant components, their characterization, and their impact on the overall system performance. The authors present a hardware architecture based on a uniform linear segmented multilayer trap, controlled by a custom-made fast multichannel arbitra…

Computer Networks and CommunicationsComputer scienceFOS: Physical sciences.Arbitrary waveform generator7. Clean energy01 natural sciences010305 fluids & plasmas//purl.org/becyt/ford/1 [https]0103 physical sciencesElectronic engineeringWaveformddc:530Electrical and Electronic EngineeringPhysical and Theoretical Chemistry010306 general physicsQuantum information scienceQuantum computerHardware architectureQuantum PhysicsControl reconfiguration//purl.org/becyt/ford/1.3 [https]Condensed Matter PhysicsAtomic and Molecular Physics and OpticsElectronic Optical and Magnetic MaterialsQuantum technologyComputational Theory and MathematicsQubitQuantum Physics (quant-ph)
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