Search Results - "WAVE functions"

Chirality-encoded molecular wavefunctions.

Authors: Georgiou, T. Palma, J. L. Mujica, V. et al.

Source: Journal of Chemical Physics. 11/28/2025, Vol. 163 Issue 20, p1-50. 50p.

Subject Terms: *CHIRALITY, *WAVE functions, *CHARGE density waves, *ISOTROPY subgroups, *AMPLITUDE estimation

Efficient optimization of low-rank antisymmetric product of geminals wavefunction using the direct Givens rotation method.

Authors: Kawasaki, Airi Oshima, Rei Nakatani, Naoki et al.

Source: Journal of Chemical Physics. 11/21/2025, Vol. 163 Issue 19, p1-8. 8p.

Subject Terms: *WAVE functions, *EIGENVALUES, *DENSITY functional theory, *ELECTRONIC structure, *QUANTUM chemistry

Rigorous quantum calculations for atom–molecule chemical reactions in electric fields: From single to multiple partial wave regimes.

Authors: Tscherbul, Timur V. Krems, Roman V.

Source: Journal of Chemical Physics. 11/14/2025, Vol. 163 Issue 18, p1-17. 17p.

Subject Terms: *QUBITS, *WAVE functions, *CHEMICAL reactions, *ANGULAR momentum (Mechanics), *RESONANCE

Implementing advanced trial wave functions in fermion quantum Monte Carlo via stochastic sampling.

Authors: Xiao, Zhi-Yu Xiang, Tao Lu, Zixiang et al.

Source: Journal of Chemical Physics. 10/28/2025, Vol. 163 Issue 16, p1-14. 14p.

Subject Terms: *WAVE functions, *FERMIONS, *QUANTUM mechanics, *MONTE Carlo method, *MACHINE learning

Seniority-zero states are mean-field wavefunctions.

Authors: Martínez González, Marco Calero-Osorio, Daniel F. Richer, Michelle et al.

Source: Journal of Chemical Physics. 10/14/2025, Vol. 163 Issue 14, p1-11. 11p.

Subject Terms: *WAVE functions, *SYMMETRY breaking, *ANTISYMMETRIC state (Quantum mechanics), *BOSONS, *MEAN field theory

Transcorrelated methods for multireference problems.

Authors: Haupt, J. Philip Christlmaier, Evelin M. C. López Ríos, Pablo et al.

Source: Journal of Chemical Physics. 10/14/2025, Vol. 163 Issue 14, p1-10. 10p.

Subject Terms: *WAVE functions, *MATHEMATICAL optimization, *MONTE Carlo method, *NITROGEN, *CARBON monoxide

Redundant parameter dependencies in conventional and quantum linear response and equation of motion theory for unitary parameterized wave functions.

Authors: Kjellgren, Erik Rosendahl Reinholdt, Peter Ziems, Karl Michael et al.

Source: Journal of Chemical Physics. 10/7/2025, Vol. 163 Issue 13, p1-10. 10p.

Subject Terms: *EQUATIONS of motion, *WAVE functions, *GROUND state (Quantum mechanics), *PARAMETERIZATION, *HESSIAN matrices

Accelerating correlated wave function calculations with hierarchical matrix compression of the two-electron integrals.

Authors: Gao, Hongji Jiao, Xiangmin Levine, Benjamin G.

Source: Journal of Chemical Physics. 10/7/2025, Vol. 163 Issue 13, p1-11. 11p.

Subject Terms: *WAVE functions, *ELECTRONS, *QUANTUM chemistry, *MATRICES (Mathematics), *NUMERICAL analysis

Quantum dynamics at conical intersections in solution. II. Multiconfigurational wavefunction dynamics at finite temperature.

Authors: Błasiak, Bartosz Brey, Dominik Martinazzo, Rocco et al.

Source: Journal of Chemical Physics. 9/28/2025, Vol. 163 Issue 12, p1-14. 14p.

Subject Terms: *QUANTUM theory, *WAVE functions, *ARTIFICIAL neural networks, *HAMILTON'S equations, *ISOMERIZATION

Partitioning the electronic wave function using deep variational Monte Carlo.

Authors: Mezera, Matěj Erdman, Paolo A. Schätzle, Zeno et al.

Source: Journal of Chemical Physics. 8/28/2025, Vol. 163 Issue 8, p1-14. 14p.

Subject Terms: *WAVE functions, *MONTE Carlo method, *CONDUCTION electrons, *DECOMPOSITION method, *SMALL molecules

Drachmanization revisited.

Authors: Cioslowski, Jerzy¹ (AUTHOR) jerzy@wmf.univ.szczecin.pl

Source: Journal of Chemical Physics. 7/21/2025, Vol. 163 Issue 3, p1-7. 7p.

Subject Terms: *ELECTRON density, *WAVE functions, *ELECTRON-electron interactions

Richardson–Gaudin states of non-zero seniority: Matrix elements.

Authors: Johnson, Paul A.¹ (AUTHOR) paul.johnson@chm.ulaval.ca

Source: Journal of Chemical Physics. 4/7/2025, Vol. 162 Issue 13, p1-30. 30p.

Subject Terms: *WAVE functions, *EIGENVECTORS, *EMPLOYEE seniority, *PROOF of concept, *PICTURES

Real-time propagation of adaptive sampling selected configuration interaction wave functions.

Authors: Shee, Avijit Huang, Zhen Head-Gordon, Martin et al.

Source: Journal of Chemical Physics. 3/28/2025, Vol. 162 Issue 12, p1-12. 12p.

Subject Terms: *LANCZOS method, *WAVE functions, *ABSORPTION spectra, *STATISTICAL correlation, *EQUATIONS of motion, *FOURIER transforms

How many distinct and reliable multireference diagnostics are there?

Authors: Xu, Xiang Soriano-Agueda, Luis López, Xabier et al.

Source: Journal of Chemical Physics. 3/28/2025, Vol. 162 Issue 12, p1-10. 10p.

Subject Terms: *NATURAL orbitals, *WAVE functions, *LARGE deviations (Mathematics), *MOLECULES, *ELECTRON configuration

Accurate and efficient prediction of double excitation energies using the particle–particle random phase approximation.

Authors: Yu, Jincheng Li, Jiachen Zhu, Tianyu et al.

Source: Journal of Chemical Physics. 3/7/2025, Vol. 162 Issue 9, p1-9. 9p.

Subject Terms: *POINT defects, *WAVE functions, *FUNCTIONALS, *ENERGY consumption, *FORECASTING

Large-scale sparse wave function circuit simulator for applications with the variational quantum eigensolver.

Authors: Mullinax, J. Wayne Tubman, Norm M.

Source: Journal of Chemical Physics. 2/21/2025, Vol. 162 Issue 7, p1-9. 9p.

Subject Terms: *HIGH performance computing, *WAVE functions, *CIRCUIT complexity, *QUANTUM transitions, *COMPUTER simulation, *QUANTUM computers

Kohn–Sham inversion for open-shell systems.

Authors: Erhard, Jannis Trushin, Egor Görling, Andreas

Source: Journal of Chemical Physics. 1/21/2025, Vol. 162 Issue 3, p1-24. 24p.

Subject Terms: *DIATOMIC molecules, *WAVE functions, *SYMMETRY, *ATOMS, *ELECTRONS

Cluster perturbation theory. XI. Excitation-energy series using a variational excitation-energy function.

Authors: Hillers-Bendtsen, Andreas Erbs Johansen, Magnus Bukhave Juncker von Buchwald, Theo et al.

Source: Journal of Chemical Physics. 1/14/2025, Vol. 162 Issue 2, p1-23. 23p.

Subject Terms: *WAVE functions, *PERTURBATION theory, *EIGENVALUE equations, *EIGENVECTORS, *SMALL molecules

Interlayer multi-level orbital coupling in 2D materials: Beyond the two-level paradigm.

Authors: Wang, Nie-Wei Zhao, Xiao-Lin Gao, Yu-Meng et al.

Source: Journal of Chemical Physics; 10/28/2025, Vol. 163 Issue 16, p1-10, 10p

Subject Terms: TWO-dimensional materials (Nanotechnology), ORBITAL interaction, ENERGY level transitions, MONOMOLECULAR films, WAVE functions

Efficient evaluation of spin–orbit couplings in single-molecule magnets using DMRG within the DMET framework.

Authors: Sun, Xinyu Ma, Haibo

Source: Journal of Chemical Physics; 10/28/2025, Vol. 163 Issue 16, p1-9, 9p

Subject Terms: MAGNETS, SINGLE molecules, ELECTRONIC structure, CHROMIUM, WAVE functions