Related papers: Coupling electrons and vibrations in molecular qua…
Highly excited vibrational states of an isolated molecule encode the vibrational energy flow pathways in the molecule. Recent studies have had spectacular success in understanding the nature of the excited states mainly due to the extensive…
Although a universal quantum computer is still far from reach, the tremendous advances in controllable quantum devices, in particular with solid-state systems, make it possible to physically implement "quantum simulators". Quantum…
We present an efficient approach to the electron correlation problem that is well-suited for strongly interacting many-body systems, but requires only mean-field-like computational cost. %which is based on orbital optimization of electron…
An interacting lattice model describing the subspace spanned by a set of strongly-correlated bands is rigorously coupled to density functional theory to enable ab initio calculations of geometric and topological material properties. The…
We develop an approximate second quantization method for describing the many-particle systems in the presence of bound states of particles at low energies (the kinetic energy of particles is small in comparison to the binding energy of…
The interplay of nuclear and electronic dynamics characterizes the multi-dimensional electronic spectra of various molecular and solid-state systems. Theoretically, the observable effect of such interplay can be accounted for by response…
We derive a model Hamiltonian whose ground state expectation value of any two-body operator coincides with that obtained with the Jastrow correlated wave function of the many-body Fermi system. Using this Hamiltonian we show that the…
Within the present noisy intermediate-scale quantum-computing era, hybrid quantum-classical-processor algorithms have emerged as promising avenues for tackling electronic-structure eigenproblems. Among them, the so-called…
We propose random non-Hermitian Hamiltonians to model the generic stochastic nonlinear dynamics of a quantum state in Hilbert space. Our approach features an underlying linearity in the dynamical equations, ensuring the applicability of…
We consider a system of N non-relativistic spinless quantum particles (``electrons'') interacting with a quantized scalar Bose field (whose excitations we call ``photons''). We examine the case when the velocity v of the electrons is small…
Recent advances in the spectroscopy of biomolecules have highlighted the possibility of quantum coherence playing an active role in biological energy transport. The revelation that quantum coherence can survive in the hot and wet…
Electronic structure simulation is an anticipated application for quantum computers. Due to high-dimensional quantum entanglement in strongly correlated systems, the quantum resources required to perform such simulations are far beyond the…
We describe how to create ab-initio effective Hamiltonians that qualitatively describe correct chemistry even when used with a minimal basis. The Hamiltonians are obtained by folding correlation down from a large parent basis into a small,…
Quantum dynamics of the radical pair mechanism is a major driving force in quantum biology, materials science, and spin chemistry. The rich quantum physical underpinnings of the mechanism are determined by a coherent oscillation (quantum…
We construct quantum models of two particles on a compact metric graph with singular two-particle interactions. The Hamiltonians are self-adjoint realisations of Laplacians acting on functions defined on pairs of edges in such a way that…
A general theory of electronic excitations in aggregates of molecules coupled to intramolecular vibrations and the harmonic environment is developed for simulation of the third-order nonlinear spectroscopy signals. The model is applied in…
We consider a two-level system such as a two-level atom, interacting with a cavity field mode in the rotating wave approximation, when the atomic transition frequency or the field mode frequency is periodically driven in time. We show that…
The Hamiltonian for quantum electrodynamics becomes non-Hermitian if the unrenormalized electric charge $e$ is taken to be imaginary. However, if one also specifies that the potential $A^\mu$ in such a theory transforms as a pseudovector…
We trace a simple mechanical model of a ratchet, and embed its setup in a conventional quasi-two-dimensional electron system in a semiconductor heterostructure. Expressed are two distinct microscopic mechanisms for such systems to serve as…
In this work we present a general formalism to treat non-Hermitian and noncommutative Hamiltonians. This is done employing the phase-space formalism of quantum mechanics, which allows to write a set of robust maps connecting the Hamitonians…