Formal O(N3)-Scaling Second-Order Perturbation Theory by Block Tensor Decomposition: Implementation on MP2 and rPT2
Yueyang Zhang, Wei Wu, Peifeng Su
Chemical Physics papers — page 23
physics.chem-phBrowse archive
Approximate label symmetries improve data efficiency
Scott Y. H. Kim, Mathis Lechaume-Robert, O. Anatole von LilienfeldFull Quantum and Mixed Quantum--Classical Dynamics of Hot Exciton Cooling in Semiconductor Nanocrystals
Bokang Hou, Johan E. Runeson, Samuel L. Rudge et al.Real-Time Time-Dependent Density Functional Theory for Pump-Probe Spectroscopies
Torsha MoitraDyck language and fermionic second quantization: II. Applications
Jérémy Morere, Thibaud EtienneDyck language and fermionic second quantization: I. Theory
Jérémy Morere, Thibaud EtienneSelective Biexciton Generation Under Energy-Time Entangled Quantum Light in Quantum Dots
Kaiyue Peng, Chieh Tsao, Hendrik Utzat et al.Disentangling Single- and Biexciton Dynamics with Photoelectron-Detected Two-Dimensional Electronic Spectroscopy
Luisa Brenneis, Matthias Hensen, Julian Lüttig et al.Excess molar enthalpies of (iodobenzene, or 1-iodonaphthalene + n-alkane) liquid mixtures at T = 298.15 K and p = 93 kPa
Fernando Hevia, Luis Felipe Sanz, Juan Antonio González et al.Mutual information and mutual correlation: their spin-free formulations and comparison
Jiri PittnerMachine Learning Multiscale Interactions
Àlex Solé, Sergio Suárez-Dou, Albert Mosella-Montoro et al.Terahertz-induced local-field dynamics and transient birefringence in aqueous electrolytes
Naveen Kumar Kaliannan, Thomas D. Kühne, Hossam ElgabartyAn Efficient On-the-Fly Nonadiabatic Coupling Framework Integrated into CP2K
Xiaoke He, Hsiao-Yi Tsai, Ziwei Chai et al.A DMFT approach to evaluate electronic frictional effects near solid surfaces of strongly correlated systems
Yunhao Liu, Wenjie DouCategorification of Chemical Reactions: a bottom-up tower from stoichiometry to quantum structure
Kyunghoon HanReassessing carotenoid photophysics: shedding light on dark states
Roxanne Bercy, Viola Dmello, Andrew Gall et al.Bipartite Cholesky Graph Networks for Many-Body Quantum Chemistry
Abdul Samad KhanSeparable Force Matching of PBE0 Hybrid-Functional Reference Forces for Path-Integral Simulations of Liquid Water
Jan Kessler, Thomas Spura, Kristof Karhan et al.Unravelling Chemical Exchanges Through Steady State Free Precession NMR
Sundaresan Jayanthi, Adonis Lupulescu, Mark Shif et al.C-Pol: Point charge perturbation scheme for mapping tensor moment surfaces
Anoop Ajaya Kumar Nair, Julian Beßner, Timo Jacob et al.Transport-preserving neural ab initio scattering kernels for rarefied binary gas mixtures
Ehsan RoohiA PEMFC-based combined cooling heating and power (CCHP) system with flexible energy supply: Thermodynamic and economic analyses
Yuanming Wang, Shaowen Deng, Rui Chen et al.Stochastic Collision Theory of Magnetism in Radical Fluids
Yoshiaki Uchida, Ryohei KishiExcitation density controlled regimes of collective light--matter dynamics
Wenxiang Ying, Abraham NitzanMultitask learning with semiempirical orbital charges enables sample-efficient MLIPs
Ihor Neporozhnii, Sjoerd Hoogland, Oleksandr Voznyy