Related papers: Unified ab initio quantum-electrodynamical density…
The ground-state properties and excitation energies of a quantum emitter can be modified in the ultrastrong coupling regime of cavity quantum electrodynamics (QED) where the light-matter interaction strength becomes comparable to the cavity…
Cavity quantum electrodynamics (cavity QED) enables the control of light-matter interactions at the single-photon level, rendering it a key component of many quantum technologies. Its practical realization, however, is complex since it…
The electron attachment variant of equation-of-motion coupled-cluster theory (EOM-EA-CC) is generalized to the case of strong light-matter coupling within the framework of cavity quantum electrodynamics (QED). The resulting EOM-EA-QED-CC…
We show that time-dependent density functional theory (TDDFT) is applicable to coherent optical phonon generation by intense laser pulses in solids. The two mechanisms invoked in phenomenological theories, namely impulsively stimulated…
Starting from Newton's equations of motion, we derive a dynamical density functional theory (DDFT) applicable to atomic liquids. The theory has the feature that it requires as input the Helmholtz free energy functional from equilibrium…
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)]…
We propose a new non-perturbative method for studying UV complete unitary quantum field theories (QFTs) with a mass gap in general number of spacetime dimensions. The method relies on unitarity formulated as positive semi-definiteness of…
We study the optical properties of hydrogen passivated silicon, germanium and mixed Ge/Si core/shell quantum dots (QDs) using high accuracy Density Functional Theory (DFT) and time-dependent DFT (TDFT). We employ the hybrid DFT functional…
ComDMFT is a parallel computational package designed to study the electronic structure of correlated quantum materials from first principles. Our approach is based on the combination of first-principles methods and dynamical mean field…
Understanding physical properties of quantum emitters strongly interacting with quantized electromagnetic modes is one of the primary goals in the emergent field of waveguide quantum electrodynamics (QED). When the light-matter coupling…
We develop a new density functional theory (DFT) and formalism for correlated electron systems by taking as reference an interacting electron system that has a ground state wavefunction which obeys exactly the Gutzwiller approximation for…
A relativistic density-functional theory based on a Fock-space effective quantum-electrodynamics (QED) Hamiltonian using the Coulomb or Coulomb-Breit two-particle interaction is developed. This effective QED theory properly includes the…
Studies of ultracold atoms in optical lattices link various disciplines, providing a playground where fundamental quantum many-body concepts, formulated in condensed-matter physics, can be tested in much better controllable atomic systems,…
In this paper we perform a Quantal Density Functional Theory (Q-DFT) study of the Hydrogen molecule in its ground state.
This work presents an alternative, general, and in-principle exact extension of electronic Kohn-Sham density functional theory (KS-DFT) to the fully quantum-mechanical molecular problem. Unlike in existing multi-component or…
Cavity modification of material properties and phenomena is a novel research field largely motivated by the advances in strong light-matter interactions. Despite this progress, exact solutions for extended systems strongly coupled to the…
Quantum Optimal Control Theory (QOCT) provides the necessary tools to theoretically design driving fields capable of controlling a quantum system towards a given state or along a prescribed path in Hilbert space. This theory must be…
Cavity quantum electrodynamics (QED), the study of the interaction between quantized emitters and photons confined in an optical cavity, is an important tool for quantum science in computing, networking, and synthetic matter. In atomic…
The energy density functional (EDF) method is currently the only microscopic theoretical approach able to tackle the entire nuclear chart. Nevertheless, it suffers from limitations resulting from its empirical character and deteriorating…
This work explores the use of joint density-functional theory, a new form of density-functional theory for the ab initio description of electronic systems in thermodynamic equilibrium with a liquid environment, to describe electrochemical…