The Journal of Chemical Physics
Articles in this Issue
Spin decoherence in molecular crystals: Nuclear vs electronic spin baths
The loss of information about the relative phase between two quantum states, known as decoherence, strongly limits resolution in electron paramagnetic spectroscopy and hampers the use of molecules for...
Comparison of microscopic dynamics and continuum theory for Poiseuille and diffusioosmotic flows in a microchannel
Diffusioosmotic flows in a microchannel are investigated using microscopic coarse-grained particle-based simulations that incorporate molecular interactions between fluid particles and channel walls....
Robust Kirkwood–Buff inversion in complex mixtures via reciprocal-space methods
Understanding the relationship between microscopic structure and macroscopic thermodynamic properties is a central challenge in the study of complex fluids. The Kirkwood–Buff (KB) theory offers an ele...
Accelerating correlated wave function calculations with hierarchical matrix compression of the two-electron integrals
Leveraging matrix sparsity has proven to be a fruitful strategy for accelerating quantum chemical calculations. Here, we present the hierarchical SOS-MP2 algorithm, which uses hierarchical matrix (H2)...
Phase diagram of CO2-I/III from molecular dynamics simulation using a PBE0-accuracy machine learning potential
We employ the PBC-GEBF-AL workflow, integrating active learning (AL), the linear-scaling generalized energy-based fragmentation approach under periodic boundary conditions (PBC-GEBF), and multiTPU-OPE...
On the discretization error of the discrete generalized quantum master equation
The transfer tensor method (TTM) [Cerrillo and Cao, Phys. Rev. Lett. 112, 110401 (2014)] can be considered a discrete-time formulation of the Nakajima–Zwanzig quantum master equation (NZ-QME) for mode...