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Using eigen-functional bosonization method, we study quantum many-particle systems, and show that the quantum many-particle problems end in to solve the differential equation of the phase fields which represent the particle correlation…
Closed-form, analytical approximations for electrostatic properties of molecules are of unique value, as these can provide computational speed, versatility, and physical insight. Here, we derive a simple, closed-form formula for the…
A systematic method for determining correlated wavefunctions of extended systems in the ground and excited states is presented. It allows to fully exploit the power of quantum-chemical programs designed for correlation calculations of…
We present the theoretical derivation and numerical implementation of the linear response equations for relativistic quantum electrodynamical density functional theory (QEDFT). In contrast to previous works based on the Pauli-Fierz…
Casimir effect in most general terms may be understood as a backreaction of a quantum system causing an adiabatic change of the external conditions under which it is placed. This paper is the second installment of a work scrutinizing this…
The last decades have seen a burst of experimental platforms reaching the so-called strong-coupling regime, where quantum coherent effects dominate over incoherent processes such as dissipation and thermalization. This has allowed us to…
We study the ground state and the collective excitations of parabolically-confined double-layer quantum dot systems in a strong magnetic field. We identify parameter regimes where electrons form maximum density droplet states, quantum-dot…
Many biological and physical systems exhibit behaviour at multiple spatial, temporal or population scales. Multiscale processes provide challenges when they are to be simulated using numerical techniques. While coarser methods such as…
We propose a novel adaptive damping algorithm for the self-consistent field (SCF) iterations of Kohn-Sham density-functional theory, using a backtracking line search to automatically adjust the damping in each SCF step. This line search is…
Starting from nonequilibrium quantum field theory on a closed time path, we derive kinetic equations for the strong-field regime of quantum electrodynamics (QED) using a systematic expansion in the gauge coupling $e$. The strong field…
Accurate predictions of charge excitation energies of molecules in the disordered condensed phase are central to the chemical reactivity, stability, and optoelectronic properties of molecules and critically depend on the specific…
The effective quasistatic conductivity of composite polymeric electrolytes is studied in terms of a hard-core--penetrable-layer model. Used to incorporate the interface phenomena (such as amorphization of the polymer matrix around filler…
Despite recent numerical evidence, one of the fundamental theoretical mysteries of polaritonic chemistry is how and if collective strong coupling can induce local changes of the electronic structure to modify chemical properties. Here we…
Accurate modelling of electrostatic interactions and charge transfer is fundamental to computational chemistry, yet most machine learning interatomic potentials (MLIPs) rely on local atomic descriptors that cannot capture long-range…
Atomic properties such as field shift constants, magnetic dipole and electric quadrupole hyperfine structure constants, Land\'e $g_J$ factors, and electric quadrupole moments that are described by electronic operators with different ranks…
This study utilizes theoretical tools including the double copy relation and AdS/CFT correspondence. Applying analogies, we establish a system to discuss the associations and equivalence relations among QCD, QED, and various (mixed) gauge…
We introduce crystal polaritons, hybrid excitations formed when the collective excitations of a periodic quantum-emitter array strongly couple to the resonant Bloch modes of a metasurface. This realizes a cavity-QED platform in which…
In this work we present a coupled-cluster theory for the propagation of multireference electronic systems initiating at general quantum mechanical states. Our formalism is based on the infinitesimal analysis of modified cluster operators,…
Computer simulations are used to investigate the response of a charged colloid and its surrounding microion cloud to an external electric field. Both static fields (DC) and alternating fields (AC) are considered. A mesoscopic simulation…
Polaritonic chemistry has become a rapidly developing field within the last few years. A multitude of experimental observations suggest that chemical properties can be fundamentally altered and novel physical states appear when matter is…