Related papers: Embedding quantum statistical excitations in a cla…
Density-potential functional theory (DPFT) is an alternative formulation of orbital-free density functional theory that may be suitable for modeling the electronic structure of large systems. To date, DPFT has been applied mainly to quantum…
We study alchemical atomic energy partitioning as a method to estimate atomisation energies from atomic contributions which are defined in physically rigorous and general ways through use of the uniform electron gas as a joint reference. We…
The characterization of quantum dynamics is a fundamental and central task in quantum mechanics. This task is typically addressed by quantum process tomography (QPT). Here we present an alternative "direct characterization of quantum…
Inspired by the formulation of quantum-electrodynamical time-dependent density functional theory (QED-TDDFT) by Rubio and coworkers, we propose an implementation that uses dimensionless amplitudes for describing the photonic contributions…
Density functional theory (DFT) offers a desirable balance between quantitative accuracy and computational efficiency in practical many-electron calculations. Its central component, the exchange-correlation energy functional, has been…
This chapter presents the development of a density functional theory (DFT)-based method for accurate, reliable treatment of various resonances in atoms. Many of these are known to be notorious for their strong correlation, proximity to more…
We introduce a general framework for many-body force field models, the Completely Multipolar Model (CMM), that utilizes multipolar electrical moments modulated by exponential decay of electron density as a common functional form for all…
The development and implementation of increasingly accurate methods for electronic structure calculations mean that, for many atomistic simulation problems, treating light nuclei as classical particles is now one of the most serious…
Quantum computers (QC) could harbor the potential to significantly advance materials simulations, particularly at the atomistic scale involving strongly correlated fermionic systems where an accurate description of quantum many-body effects…
In the classical model of atomic polarizability, atomic charges are displaced by an applied electric field, assuming the electron cloud remains spherically symmetric but with its center shifted from the nucleus, thereby inducing an electric…
We develop a quantum embedding method that enables accurate and efficient treatment of interactions between molecules and an environment, while explicitly including many-body correlations. The molecule is composed of classical nuclei and…
Electron transfer (ET) at electrochemical interfaces is central to energy conversion and storage, yet its theoretical and computational modeling remain active research areas. This review elucidates key concepts and theories of ET kinetics,…
Quantum computing has emerged as a promising platform for simulating strongly correlated systems in chemistry, for which the standard quantum chemistry methods are either qualitatively inaccurate or too expensive. However, due to the…
The concept of "quantum stress (QS)" is introduced and formulated within density functional theory (DFT), to elucidate extrinsic electronic effects on the stress state of solids and thin films in the absence of lattice strain. A formal…
Density functional theory (DFT) is an exact alternative formulation of quantum mechanics, in which it is possible to calculate the total energy, the spin and the charge density of many-electron systems in the ground state. In practice, it…
Ranking the binding of small molecules to protein receptors through physics-based computation remains challenging. Though inroads have been made using free energy methods, these fail when the underlying classical mechanical force fields are…
Multiscale plasmonic systems e.g. extended metallic nanostructures with sub-nanometer inter-distances) play a key role in the development of next-generation nano-photonic devices. An accurate modeling of the optical interactions in these…
A parameterization strategy for molecular models on the basis of force fields is proposed, which allows a rapid development of models for small molecules by using results from quantum mechanical (QM) ab initio calculations and thermodynamic…
The ground state electron density -- obtainable using Kohn-Sham Density Functional Theory (KS-DFT) simulations -- contains a wealth of material information, making its prediction via machine learning (ML) models attractive. However, the…
Classical dynamical density functional theory (DDFT) is one of the cornerstones of modern statistical mechanics. It is an extension of the highly successful method of classical density functional theory (DFT) to nonequilibrium systems.…