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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
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3115vj
Pesticides Metabolites Clustering Molecular modeling Environmental fate Partial least squares
Abiotic degradation
Parallel speedup
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Atomic charges chemical concepts maximum probability domain population
Pesticide
Azide Anion
Atomic data
Atomic charges
Chemical concepts
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Valence bond
Dirac equation
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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
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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
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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