[HTML][HTML] Refining and relating fundamentals of functional theory
To advance the foundation of one-particle reduced density matrix functional theory
(1RDMFT), we refine and relate some of its fundamental features and underlying concepts …
(1RDMFT), we refine and relate some of its fundamental features and underlying concepts …
Time-dependent nuclear-electronic orbital Hartree–Fock theory in a strong uniform magnetic field
T Culpitt, LDM Peters, EI Tellgren… - The Journal of Chemical …, 2023 - pubs.aip.org
In an ultrastrong magnetic field, with field strength B≈ B 0= 2.35× 10 5 T, molecular structure
and dynamics differ strongly from that observed on the Earth. Within the Born–Oppenheimer …
and dynamics differ strongly from that observed on the Earth. Within the Born–Oppenheimer …
Propagators for molecular dynamics in a magnetic field
LDM Peters, EI Tellgren, T Helgaker - Molecular Physics, 2024 - Taylor & Francis
Ab initio molecular dynamics in a magnetic field requires solving equations of motion with
velocity-dependent forces–namely, the Lorentz force arising from the nuclear charges …
velocity-dependent forces–namely, the Lorentz force arising from the nuclear charges …
[PDF][PDF] Finite magnetic-field coupled-cluster methods: Efficiency and utilities
MP Kitsaras - 2023 - openscience.ub.uni-mainz.de
Using the concepts introduced by Kuhn in his book The Structure of Scientific Revolutions, 1
quantum mechanics emerged as a normal sciencea in 1925 following the work of …
quantum mechanics emerged as a normal sciencea in 1925 following the work of …