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We introduce a novel three-body correlation factor that is designed to vanish in the core region around each nucleus and approach a universal two-body correlation factor for valence electrons. The Transcorrelated Hamiltonian is used to optimize the orbitals of a single Slater determinant within a biorthonormal framework. The Slater-Jastrow wave function is optimized on a set of atomic and molecular systems containing both second-row elements and $3d$ transition metal elements. The optimization of the correlation factor and the orbitals, along with increasing the basis set, results in a systematic lowering of the Variational Monte Carlo energy for all systems tested. Importantly, the optimal parameters of the correlation factor obtained for atomic systems are transferable to molecules. Additionally, the present correlation factor is computationally efficient, using a mixed analytical-numerical integration scheme that reduces the costly numerical integration from $\mathbb{R}^6$ to $\mathbb{R}^3$.

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Sujets

A priori Localization AB-INITIO CALCULATION Electron electric moment Time-dependent density-functional theory Parity violation Atom Relativistic quantum mechanics États excités Excited states 3115aj Configuration interactions Aimantation Configuration interaction Acrolein A posteriori Localization Quantum chemistry Rydberg states 3470+e Dipole 3115bw 3115vj Pesticides Metabolites Clustering Molecular modeling Environmental fate Partial least squares Abiotic degradation Parallel speedup 3315Fm Atomic charges chemical concepts maximum probability domain population Pesticide Azide Anion Atomic data Atomic charges Chemical concepts 3115ag Valence bond Dirac equation 3115vn Carbon Nanotubes Time reversal violation Analytic gradient Corrélation électronique X-ray spectroscopy Relativistic quantum chemistry Xenon Adiabatic connection Biodegradation ALGORITHM Diatomic molecules CP violation Numerical calculations Density functional theory CIPSI Large systems Théorie des perturbations Atoms Line formation Ground states Molecular properties Range separation Polarizabilities Atrazine-cations complexes Ab initio calculation 3115ae Green's function Diffusion Monte Carlo Molecular descriptors Quantum Chemistry Quantum Monte Carlo BENZENE MOLECULE Chimie quantique Coupled cluster Fonction de Green Atrazine Petascale Ion Hyperfine structure Electron electric dipole moment Anderson mechanism Configuration Interaction AROMATIC-MOLECULES Argon Atomic and molecular collisions 3115am Coupled cluster calculations BIOMOLECULAR HOMOCHIRALITY QSAR Atomic and molecular structure and dynamics BSM physics Auto-énergie Wave functions Spin-orbit interactions Argile Atomic processes Relativistic corrections Electron correlation Dispersion coefficients New physics Approximation GW AB-INITIO Perturbation theory Single-core optimization Mécanique quantique relativiste

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