Related papers: Coupling electrons and vibrations in molecular qua…
Correlated many-body problems ubiquitously appear in various fields of physics such as condensed matter physics, nuclear physics, and statistical physics. However, due to the interplay of the large number of degrees of freedom, it is…
We propose a method of construction of a normalized vibrational Hamiltonian of a highly excited molecular system with $n$ degrees of freedom in the case of a a $p:q$ resonance. We present also the counting of all the independent operators…
NISQ era devices suffer from a number of challenges like limited qubit connectivity, short coherence times and sizable gate error rates. Thus, quantum algorithms are desired that require shallow circuit depths and low qubit counts to take…
Modeling the environment of a single qubit as an N dimensional quantum system, we show that the dynamics of the qubit alone, if measured in sufficient detail, can reveal the parameters of the qubit-environment coupling Hamiltonian. We show…
We analyze two simple models derived from a quantum-mechanical particle on an elliptical path. The first Hamiltonian operator is non-Hermitian but equivalent to an Hermitian operator. It appears to exhibit the same two-fold degeneracy as…
We develop a classical mapping approach suitable to describe vibrationally coupled charge transport in molecular junctions based on the Cartesian mapping for many-electron systems [J. Chem. Phys. 137, 154107 (2012)]. To properly describe…
The pheomenological Generalized Coherent State Model Hamiltonian is amended with a many body term describing a set of nucleons moving in a shell model mean-field and interacting among themselves with paring, as well as with a particle-core…
A new formalism to calculate electronic states of vacancies in diamond has been developed using many-body techniques.This model is based on prevoius molecular models but does not use configuration interaction and molecular orbital…
We show how to apply the quantum adiabatic algorithm directly to the quantum computation of molecular properties. We describe a procedure to map electronic structure Hamiltonians to 2-local qubit Hamiltonians with a small set of physically…
Quantum computing has the potential to reduce the computational cost required for quantum dynamics simulations. However, existing quantum algorithms for coupled electron-nuclear dynamics simulation either require fault-tolerant devices, or…
The theory of correlated electron systems is formulated in a form which allows to use as a reference point an ab initio band structure theory (AIBST). The theory is constructed in two steps. As a first step the total Hamiltonian is…
Perturbation theory with respect to the kinetic energy of the heavy component of a two-component quantum system is introduced. An effective Hamiltonian that is accurate to second order in the inverse heavy mass is derived. It contains a new…
Electronic decoherence processes in molecules and materials are usually thought and modeled via schemes for the system-bath evolution in which the bath is treated either implicitly or approximately. Here we present computations of the…
We develop a density matrix formalism to describe coupled electron-nuclear dynamics. To this end we introduce an effective Hamiltonian formalism that describes electronic transitions and small (quantum) nuclear fluctuations along a…
We present the effective Hamiltonian for an electron-nucleus interaction in non-relativistic limit up to the second order in the inverse nucleon mass. This Hamiltonian takes into account the distortion of electron waves and allows to…
We present the formulation of the problem of the coherent dynamics of quantum mechanical two-level systems in the adiabatic region in terms of the differential geometry of plane curves. We show that there is a natural plane curve…
Pair vibrations are studied for a Hamiltonian with neutron-neutron, proton-proton and neutron-proton pairing. The spectrum is found to be rich in strongly correlated, low-lying excited states. Changing theratio of diagonal to off-diagonal…
We develop a computational method to learn a molecular Hamiltonian matrix from matrix-valued time series of the electron density. As we demonstrate for three small molecules, the resulting Hamiltonians can be used for electron density…
Microscopically conserving reduced models of many-body systems have a long, highly successful history. Established theories of this type are the random-phase approximation for Coulomb fluids and the particle-particle ladder model for…
Semiclassical electrodynamics is an appealing approach for studying light-matter interactions, especially for realistic molecular systems. However, there is no unique semiclassical scheme. On the one hand, intermolecular interactions can be…