Related papers: Embedding quantum statistical excitations in a cla…
Electrostatics govern charge transfer and reactivity in materials. Yet, most foundation potentials (FPs) either do not explicitly model such interactions or pay a prohibitive scaling penalty to do so. Here, we introduce charge-equilibrated…
In this paper we give a first principles microphysics derivation of the nonequilibrium forces between an atom, treated as a three dimensional harmonic oscillator, and a bulk dielectric medium modeled as a continuous lattice of oscillators…
We develop and experimentally demonstrate a methodology for a full molecular frame quantum tomography (MFQT) of dynamical polyatomic systems. We exemplify this approach through the complete characterization of an electronically…
We investigate the time an electronic excitation travels in a supermolecular setup using a measurement process in an open quantum-system framework. The approach is based on the stochastic Schr\"odinger equation and uses a Hamiltonian from…
Accurately modeling chemical reactions at the atomistic level requires high-level electronic structure theory due to the presence of unpaired electrons and the need to properly describe bond breaking and making energetics. Commonly used…
The role of acceleration in particle physics can provide an alternative method for probing the properties of quantum gravity. To analyze acceleration-induced processes one utilizes the formalism of quantum field theory in curved spacetime.…
Constant potential method molecular dynamics simulation (CPM MD) enables the accurate modelling of atomistic electrode charges when studying the electrode-electrolyte interface at the nanoscale. Here we extend the theoretical framework of…
Molecular dynamics (MD) simulation, which is considered an important tool for studying physical and chemical processes at the atomic scale, requires accurate calculations of energies and forces. Although reliable energies and forces can be…
In this article, we review the principles of macroscopic quantum electrodynamics and discuss a variety of applications of this theory to medium-assisted atom-field coupling and dispersion forces. The theory generalises the standard mode…
We investigate the coupled dynamics of concentration and charge in asymmetric 1:1 electrolytes, focusing on the interplay between diffusion asymmetry and external electric fields. Using Brownian dynamics simulations and linearized…
Embedded density functional theory (e-DFT) is used to describe the electronic structure of strongly interacting molecular subsystems. We present a general implementation of the Exact Embedding (EE) method [J. Chem. Phys. 133, 084103 (2010)]…
Quantum mechanics/molecular mechanics (QM/MM) molecular dynamics (MD) simulations have been developed to simulate molecular systems, where an explicit description of changes in the electronic structure is necessary. However, QM/MM MD…
We present a general computational protocol for the evaluation of extensive molecular response properties in complex environments within a polarizable quantum embedding framework. The approach extends multilevel density functional theory…
An electron density functional approach for the calculation of the nuclear multipole moments is presented. The electronic matrix elements entering the experimentally observed hyperfine electron-nucleus interaction constants in atoms are…
An extension of the Variational Quantum Eigensolver (VQE) method is presented where a quantum computer generates an accurate exchange-correlation potential for a Density Functional Theory (DFT) simulation on classical hardware. The method…
Measurement-induced phase transitions (MIPTs) in monitored quantum dynamics are non-equilibrium phase transitions between quantum-chaotic (volume-law entangled) and entanglement-suppressed, area-law phases. We reveal how monitored dynamics…
The advent of hybrid computing platforms consisting of quantum processing units integrated with conventional high-performance computing brings new opportunities for algorithm design. By strategically offloading select portions of the…
Variable charge models (e.g., EEM, QEq, ES+) in reactive molecular dynamics simulations often inherently impose a global charge transfer between atoms (approximating each system as ideal metal). Consequently, most surface processes (e.g.,…
The application of the effective field theory (EFT) method to nuclear systems is reviewed. The roles of degrees of freedom, QCD symmetries, power counting, renormalization, and potentials are discussed. EFTs are constructed for various…
In pursuit of a colloidal analogue to quantum density functional theory (DFT) predictions of atomic crystal structures, we report a new, classical DFT that predicts the relative thermodynamic stability of colloidal crystals of hard, convex…