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[hal-03022988] Systematic comparison and cross-validation of fixed-node diffusion Monte Carlo and phaseless auxiliary-field quantum Monte Carlo in solids

 (25/11/2020)  

[hal-03011529] Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Exotic Molecules and Radicals

 (25/11/2020)  

[hal-01945741] Line shapes of the magnesium resonance lines in cool DZ white dwarf atmospheres⋆

 (23/11/2020)  

[hal-02907956] Dynamical Correction to the Bethe-Salpeter Equation Beyond the Plasmon-Pole Approximation

 (24/11/2020)  

[hal-02922278] The performance of CIPSI on the ground state electronic energy of benzene

 (24/11/2020)  

[hal-02959547] $P,T$-Odd Interactions in Atomic $^{129}$Xe and Phenomenological Applications

 (24/11/2020)  

[hal-02958773] Spin polarization as an electronic cooperative effect

 (18/11/2020)  

[hal-02958627] Clifford Boundary Conditions: A Simple Direct-Sum Evaluation of Madelung Constants

 (30/10/2020)  

[hal-02957385] Charge Conjugation Symmetry in the Finite Basis Approximation of the Dirac Equation

 (06/10/2020)  

[hal-02921286] Taming the fixed-node error in diffusion Monte Carlo via range separation

 (24/11/2020)  

[hal-02928385] Potential energy surfaces without unphysical discontinuities: the Coulomb-hole plus screened exchange approach

 (09/11/2020)  

[hal-02928388] Dynamical Kernels for Optical Excitations

 (24/11/2020)  

[hal-02873004] The Bethe-Salpeter Equation Formalism: From Physics to Chemistry

 (24/11/2020)  

[hal-02919658] Towards a Systematic Improvement of the Fixed-Node Approximation in Diffusion Monte Carlo for Solids

 (19/11/2020)  

[hal-02900811] Atoms and molecules in soft confinement potentials

 (21/07/2020)  

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Keywords

Contact electron density Ground states Quantum Chemistry AB-INITIO CALCULATION Atrazine-cations complexes Parity violation Atomic data Argon Analytic gradient Range separation 3115bw Petascale Pesticides Metabolites Clustering Molecular modeling Environmental fate Partial least squares Spin-orbit interactions Basis sets Coupled Cluster Atomic processes Azide Anion Chemical-Bonds Electron correlation Quantum Monte Carlo 3470+e Argile Acrolein Charge conjugation symmetry Ab initio calculation Molecular properties Chiral oxorhenium Atom Corrélation et relativité Beyond Standard Model Cluster coupling CIPSI BIOMOLECULAR HOMOCHIRALITY Parallel speedup BENZENE MOLECULE Diatomic molecules 3315Fm Relativistic corrections 3115ae Wave functions COMPUTATION Hyperfine structure Béryllium 3115am 3115aj Cooperative effect 3115ag Car-Parrinello molecular dynamics Brown dwarfs Contact density Benchmarks Aimantation Excited states Configuration interaction AB-INITIO Atrazine Coupled cluster Chiral halogenomethanes Circular dichroism CLUSTERS CHEMICAL-SHIFTS Configuration Interaction ALGORITHM Corrélation électronique Chimie quantique Conditions aux limites périodiques Coupled cluster calculations Line formation 3115vj Relativistic quantum chemistry Calcul ab initio Pesticide AROMATIC-MOLECULES Valence bond Coupled cluster theory Carbon Nanotubes Abiotic degradation Chemical concepts Time-dependent density-functional theory Clay mineral Large systems Single-core optimization Dispersion coefficients 3115vn Automatic Keywords Biodegradation Atomic and molecular structure and dynamics Anderson mechanism Polarizabilities Boys CP violation Electron electric moment Perturbation theory Configuration interactions Correlation and relativity Chemical Physics Density functional theory CP Violation Chiral transition metal complexes