A5001654315- Advanced Chemical Physics Studies
- Machine Learning in Materials Science
- Catalytic Processes in Materials Science
- Metallurgy and Material Forming
- Aluminum Alloy Microstructure Properties
- Advanced Thermodynamics and Statistical Mechanics
Max Planck Institute for Solid State Research
2023-2025
We investigate the optimization of flexible tailored real-space Jastrow factors for use in transcorrelated (TC) method combination with highly accurate quantum chemistry methods, such as initiator full configuration interaction Monte Carlo (FCIQMC). obtained by minimizing variance TC reference energy are found to yield better, more consistent results than those variational energy. compute all-electron atomization energies challenging first-row molecules C2, CN, N2, and O2 find that yields...
The transcorrelated (TC) method performs a similarity transformation on the electronic Schrödinger equation via Jastrow factorization of wave function. This has demonstrated significant advancements in computational structure theory by improving basis set convergence and compactifying description In this work, we introduce new approach that incorporates pseudopotentials (PPs) into TC framework, significantly accelerating factor optimization reducing costs. Our results for ionization...
We explore the applicability of transcorrelated method to elements in second row periodic table. use Hamiltonians conjunction with full configuration interaction quantum Monte Carlo and coupled cluster techniques obtain total energies ionization potentials, investigating their dependence on nature size basis sets used. Transcorrelation accelerates convergence complete set limit relative conventional approaches, chemically accurate results can generally be obtained cc-pVTZ basis, even a...
We investigate the optimization of flexible tailored real-space Jastrow factors for use in transcorrelated (TC) method combination with highly accurate quantum chemistry methods such as initiator full configuration interaction Monte Carlo (FCIQMC). obtained by minimizing variance TC reference energy are found to yield better, more consistent results than those variational energy. compute all-electron atomization energies challenging first-row molecules C2 , CN, N2 and O2 find that yields...
We explore the applicability of transcorrelated method to elements in second row periodic table. use Hamiltonians conjunction with full configuration interaction quantum Monte Carlo and coupled cluster techniques obtain total energies ionisation potentials, investigating their dependence on nature size basis sets used. Transcorrelation accelerates convergence complete set limit relative conventional approaches, chemically accurate results can generally be obtained cc-pVTZ basis, even a...
The transcorrelated (TC) method performs a similarity transformation on the electronic Schr\"odinger equation via Jastrow factorization of wave function. This has demonstrated significant advancements in computational structure theory by improving basis set convergence and compactifying description In this work, we introduce new approach that incorporates pseudopotentials (PPs) into TC framework, significantly accelerating factor optimization reducing costs. Our results for ionization...