Scanning tunneling microscopy probes ground state competition in a magnetic field.
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Exchange-Correlation Energy from Green's Functions.
Phys Rev Lett
August 2024
Department of Physics and Astronomy, University of California, Irvine, California 92697, USA.
Density-functional theory (DFT) calculations yield useful ground-state energies and densities, while Green's function techniques (such as GW) are mostly used to produce spectral functions. From the Galitskii-Migdal formula, we extract the exchange correlation of DFT directly from a Green's function. This spectral representation provides an alternative to the fluctuation-dissipation theorem of DFT, identifying distinct single-particle and many-particle contributions.
View Article and Find Full Text PDFQuantum fundaments of catalysis: true electronic potential energy.
Phys Chem Chem Phys
August 2024
MagnetoCat SL, Calle General Polavieja 9, 3 Izq 03012 Alicante, Spain.
Catalysis is a quantum phenomenon enthalpically driven by electronic correlations with many-particle effects in all of its branches, including electro-photo-catalysis and electron transfer. This means that only probability amplitudes provide a complete relationship between the state of catalysis and observations. Thus, in any atomic system material), competing space-time electronic interactions coexist to define its (related) properties such as stability, (super)conductivity, magnetism (spin-orbital ordering), chemisorption and catalysis.
View Article and Find Full Text PDFFour-Dimensional Scaling of Dipole Polarizability: From Single-Particle Models to Atoms and Molecules.
J Chem Theory Comput
August 2024
Department of Physics and Materials Science, University of Luxembourg, L-1511 Luxembourg City, Luxembourg.
Scaling laws enable the determination of physicochemical properties of molecules and materials as a function of their size, density, number of electrons or other easily accessible descriptors. Such relations can be counterintuitive and nonlinear, and ultimately yield much needed insight into quantum mechanics of many-particle systems. In this work, we show on the basis of single-particle models, multielectron atoms and molecules that the dipole polarizability of quantum systems is generally proportional to the fourth power of a characteristic length, computed from the ground-state wave function.
View Article and Find Full Text PDFUnified construction of relativistic Hamiltonians.
J Chem Phys
February 2024
Qingdao Institute for Theoretical and Computational Sciences, School of Chemistry and Chemical Engineering, Shandong University, Qingdao, Shandong 266237, People's Republic of China.
It is shown that the four-component (4C), quasi-four-component (Q4C), and exact two-component (X2C) relativistic Hartree-Fock equations can be implemented in a unified manner by making use of the atomic nature of the small components of molecular 4-spinors. A model density matrix approximation can first be invoked for the small-component charge/current density functions, which gives rise to a static, pre-molecular mean field to be combined with the one-electron term. As a result, only the nonrelativistic-like two-electron term of the 4C/Q4C/X2C Fock matrix needs to be updated during the iterations.
View Article and Find Full Text PDFDisentangling the multiorbital contributions of excitons by photoemission exciton tomography.
Nat Commun
February 2024
I. Physikalisches Institut, Georg-August-Universität Göttingen, Friedrich-Hund-Platz 1, 37077, Göttingen, Germany.
Excitons are realizations of a correlated many-particle wave function, specifically consisting of electrons and holes in an entangled state. Excitons occur widely in semiconductors and are dominant excitations in semiconducting organic and low-dimensional quantum materials. To efficiently harness the strong optical response and high tuneability of excitons in optoelectronics and in energy-transformation processes, access to the full wavefunction of the entangled state is critical, but has so far not been feasible.
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