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Laboratoire de recherche
UMR 6602 - UCA/CNRS/SIGMA

Annuaire

Hoggan Philip Eric


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Fonction : Enseignant chercheur (Permanent Ip)
Axe : Photon
Thème : Minamat
Téléphone : +33473405170
Fax : +33 4 7340 7340



Publications associées :
59 publication trouvées


2016
ACL
HOGGAN P., PEREZ J., BOUFERGUENE A.
An Application of the Gaussian Transform for Approximating Some Bessel Functions and Multicenter Integrals Involving 1s Slater-Type Orbitals.



DOBLHOFFDIER K., MEYER J., HOGGAN P., KROES G., LUCAS K.
Diffusion Monte Carlo for accurate dissociation energies of 3d transition metal containing molecules



ACTI
ABSI N., HOGGAN P.
Theory and simulation of selective hydrocarbon oxidation at copper surfaces: Part I methane mild oxidation to methanol, formaldehyde and formic acid



ABSI N., HOGGAN P.
Theory and simulation of selective hydrocarbon oxidation at copper surfaces: Part II short-chain alkene expoxidation and bi-reactions



2015
ACL
BAGCI A., HOGGAN P.
Benchmark values for molecular three-center integrals arising in the Dirac equation.



BAGCI A., HOGGAN P.
Benchmark values for molecular two-electron integrals arising from the Dirac equation



INV
DOBLHOFFDIER K., KROES G., HOGGAN P., WAGNER L.
3d Transition Metals in QMC.



HOGGAN P.
Precise Quantum Monte Carlo simulations of H2-metal interactions.



DOBLHOFFDIER K., KROES G., HOGGAN P., WAGNER L.
Towards an accurate description of molecule-surface reactions.



AFF
DOBLOFFDEIR K., HOGGAN P., MEYER J., J.KROES G.
Opportunities and challenges of Quantum Monte Carlo for accurate reaction barrier calculation.



2014
ACL
BOUFERGUENE A., HOGGAN P.
A Density Functional Theory Study of the Adsorption of 2- Cyclohexenone on Rh(111)



HOGGAN P., SIDI A., PINCHON D.
Asymptotic expansions of Barnett-Coulson-Lowdin functions of high order



PEREZ J., TAURIAN O., BOUFERGUENE A., HOGGAN P.
On the transformation of the electrostatic potential generated by the product of two 1s STO which gives an efficient expression



BAGCI A., HOGGAN P.
Performance of numerical approximation on the calculation of overlap integrals with noninteger n-Slater orbitals



HOGGAN P., BOUFERGUENE A.
Quantum Monte Carlo for ActivatedReactions at Solid Surfaces: Time WellSpent on Stretched Bonds



HOGGAN P., BOUFERGUENE A.
Relative advantages of Quantum Monte Carlo simulation for changing electron correlation: CO reactions on copper and platinum slabs.



ANDRE Y., LEKHAL K., HOGGAN P., AVIT G., CADIZ F., ROWE A., PAGET D., PETIT E., LEROUX C., TRASSOUDAINE A., REDARAMDANI M., MONIER G., COLAS D., AJIB R., CASTELLUCI D., GIL E.
Vapor liquid solid-hydride vapor phase epitaxy (VLS-HVPE) growth of ultra-long defect-free GaAs nanowires: Ab initio simulations supporting center nucleation



ACTI
ANDRE Y., TRASSOUDAINE A., AVIT G., LEKHAL K., RAMDANI M., LEROUX C., MONIER G., VARENNE C., HOGGAN P., CASTELLUCI D., BOUGEROL C., REVERET F., LEYMARIE J., PETIT E., DUBROVSKII V., GIL E.
Hydride VPE: the unexpected process for fast growth of GaAs and GaN nanowires with record aspect ratio and polytypism-free crystalline structure



INV
BAGCI A., AYDIN R., HOGGAN P.
The Use of Noninteger Slater-type Orbitals in Electronic Structure Calculation of Molecules Molecular Electronic Structure Workshop 1-5 Sept. 2014 Amasya, TURKEY



2013
ACL
ROBERTGOUMET C., MAHJOUB M., MONIER G., BIDEUX L., CHELDA S., DUPUIS R., PETIT M., HOGGAN P., GRUZZA B.
Development of Monte-Carlo simulations for nano-patterning surfaces associated with MM-EPES analysis – Application to different Si(111) nanoporous surfaces.



HOGGAN P.
Quantum Monte Carlo Simulation of Carbon Monoxide Reactivity When Adsorbed at Metal and Oxide Catalyst Surfaces: Trial Wave-Functions with Exponential Type Basis and Quasi-Exact Three-Body Correlation



INV
HOGGAN P., BOUFERGUENE A.
Quantum Monte Carlo making progress with metal surfaces: CO adsorbed on Cu(100) and Pt(100)



AFF
AVIT G., AJIB R., ANDRE Y., GIL E., TRASSOUDAINE A., LEKHAL K., LEROUX C., BOUGEROL C., HOGGAN P., MONIER G., VARENNE C., REVERET F., CASTELLUCI D.
HVPE of III-V long nanowires; growth physics and properties



AVIT G., ANDRE Y., DUBROVSKII V., GIL E., TRASSOUDAINE A., LEROUX C., BOUGEROL C., VARENNE C., MONIER G., REVERET F., HOGGAN P., CASTELLUCI D., GLAS F., PAGET D.
Hydride VPE growth of III-V nanowires: growth properties, crystal structure



2012
ACL
HOGGAN P., MARCH N.
Pair potential of liquid metallic Be from electron theory compared and contrasted with recent ab initio work on the free-space beryllium dimer.



HOGGAN P., UMRIGAR C.
Quantum Monte Carlo facing the Hartree-Fock symmetry dilemma: The case of hydrogen rings.



2011
SIDI A., HOGGAN P.
Asymptotics of modified Bessel functions of high order.



TOULOUSE J., CAFFAREL M., HOGGAN P., REINHARDT P., J.UMRIGAR C.
Quantum Monte Carlo calculation of the singlet n to pi(CO) excitation energy in acrolein using state-specific optimized wave functions



HOGGAN P., BOUFERGUENE A.
Why specific exponential type orbitals are advantageous for NMR and molecular interaction.



OS
HOGGAN P.
1



RUIZ M., OZDOGAN T., HOGGAN P.
3



INV
HOGGAN P.
Quantum Monte Carlo Simulation of Carbon Monoxide Reactivity When Adsorbed at Metal and Oxide Catalyst Surfaces: Trial Wave-Functions with Exponential Type Basis and Quasi-Exact Three-Body Correlation.



2010
ACL
HOGGAN P.
Four-Center Slater-Type Orbital Molecular Integrals Without Orbital Translations



OS
HOGGAN P.
Méthodes modernes de chimie quantique pour étudiants de masters et chercheurs. DFT pour molécules et solides.



INV
HOGGAN P.
Case studies on molecules illustrating the advantages of Slater basis sets for QMC. Better total energies and the fixed node errors. (Plenary)



HOGGAN P.
STOPQUALMS DEISA PRACE Symposium Barcelona



2009
ACL
PINCHON D., HOGGAN P.
Gaussian Approximation of Exponential Type Orbitals Based on B Functions



HOGGAN P.
General Two-Electron Exponential Type Orbital Integrals in Polyatomics Without Orbital Translations



ACTI
REINHARDT P., HOGGAN P.
Cusps and Derivatives for Wave-Functions Expanded in Slater Orbitals: A Density Study



AFF
HOGGAN P.
Preliminary Dirac equation solution for many electrons.



HOGGAN P.
QMC over Slater type orbitals: Coulomb resolution.



2008
ACL
PINCHON D., HOGGAN P., HARRIS F.
A New Expansion of the Leaky Aquifer Function



BENHAMOUDA A., ABSI N., HOGGAN P., PIMPINELLI A.
Growth instabilities and adsorbed impurities: A case study - art. no. 245430



INV
HOGGAN P.
Efficient translation of Exponential Type Orbitals: the BCLF functions.



HOGGAN P.
Explicitly correlated QMC trial wavefunctions over ETO.



PINCHON D., HOGGAN P.
Optimised Gaussian expansions of exponential type orbitals: B functions.



HOGGAN P.
Reliable trial wavefunctions for QMC over Sturmians: the water molecule.



HOGGAN P.
Trial wavefunctions for QMC with numerically stable derivatives over ETO. Explicit Correlation.



HOGGAN P.
Why Coulomb Sturmians are required for Quantum Monte Carlo. (Plenary)



2007
ACL
PINCHON D., HOGGAN P.
Rotation matrices for real spherical harmonics: general rotations of atomic orbitals in space-fixed axes



ACTI
HOGGAN P.
Compact low variance trial wavefunctions for QMC over ETO.



PINCHON D., HOGGAN P.
New index functions for storing Gaunt coefficients



INV
PINCHON D., HOGGAN P.
Stabilised analytical formulae for two-center Coulomb integrals over ETOs.



HOGGAN P.
The ETOP project strategy and applications to NMR.



2006
ACTI
ABSI N., HOGGAN P.
Analytical evaluation of molecular electronic integrals using Poisson's equation: Exponential-type orbitals and atom pairs



INV
HOGGAN P.
Accuracy of the STO-nG expansion and its derivatives for Quantum Monte Carlo.



HOGGAN P.
Coulomb Sturmians for electron correlation: applications to Quantum Monte Carlo.



AFF
HOGGAN P.
Exponential geminals for electron correlation.



HOGGAN P.
Optimisation of STO-nG expansions.





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