0000000000423144

AUTHOR

Stefan Knecht

showing 3 related works from this author

OpenMolcas: From Source Code to Insight

2019

In this article we describe the OpenMolcas environment and invite the computational chemistry community to collaborate. The open-source project already includes a large number of new developments realized during the transition from the commercial MOLCAS product to the open-source platform. The paper initially describes the technical details of the new software development platform. This is followed by brief presentations of many new methods, implementations, and features of the OpenMolcas program suite. These developments include novel wave function methods such as stochastic complete active space self-consistent field, density matrix renormalization group (DMRG) methods, and hybrid multico…

Wave functionSource codeField (physics)Computer sciencemedia_common.quotation_subjectInterfacesSemiclassical physics010402 general chemistry0601 Biochemistry and Cell Biology01 natural sciencesComputational scienceNOChemical calculationsMathematical methodschemical calculations ; electron correlation ; interfaces ; mathematical methods ; wave function0103 physical sciences0307 Theoretical and Computational ChemistryPhysical and Theoretical ChemistryWave functionWave function Interfaces Chemical calculations Mathematical methods Electron correlationComputingMilieux_MISCELLANEOUSmedia_commonChemical Physics010304 chemical physicsBasis (linear algebra)business.industryDensity matrix renormalization groupElectron correlationSoftware development0803 Computer Software0104 chemical sciencesComputer Science ApplicationsVisualization[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistrybusiness
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The Dalton quantum chemistry program system

2013

Dalton is a powerful general-purpose program system for the study of molecular electronic structure at the Hartree-Fock, Kohn-Sham, multiconfigurational self-consistent-field, MOller-Plesset, confi ...

Physics::Computational PhysicsPhysicsNuclear TheoryBiochemistryQuantum chemistryComputer Science ApplicationsComputational MathematicsComputational chemistryAb initio quantum chemistry methodsQuantum mechanicsMolecular electronic structurePhysics::Atomic and Molecular ClustersMaterials ChemistryPhysics::Atomic PhysicsPhysics::Chemical PhysicsPhysical and Theoretical ChemistryWiley Interdisciplinary Reviews: Computational Molecular Science
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Influence of somatosensory input on motor function in patients with chronic stroke.

2004

In healthy volunteers, reduction of somatosensory input from one hand leads to rapid performance improvements in the other hand. Thus, it is possible that reduction of somatosensory input from the healthy hand can influence motor function in the paretic hand of chronic stroke patients with unilateral hand weakness. To test this hypothesis, we had 13 chronic stroke patients perform motor tasks with the paretic hand and arm during cutaneous anesthesia of the healthy hand and healthy foot in separate sessions. Performance of a finger tapping task, but not a wrist flexion task, improved significantly with anesthesia of the hand, but not the foot. This effect progressed with the duration of anes…

AdultMalemedicine.medical_specialtyTime FactorsWristMotor ActivitySomatosensory systemFunctional LateralityCentral nervous system diseaseFingersPhysical medicine and rehabilitationmedicineReaction TimeHumansIn patientAnesthesiaChronic strokeStrokeAgedPain MeasurementAged 80 and overAnalysis of VarianceHand Strengthbusiness.industryFootSomatosensory CortexMiddle AgedWristmedicine.diseaseStrokemedicine.anatomical_structureNeurologyFinger tappingPhysical therapyFemaleNeurology (clinical)Analysis of varianceNeural Networks ComputerbusinessPsychomotor PerformanceAnnals of neurology
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