Related papers: System-bath model for quantum chemistry
Despite significant advances in electronic structure methods for the treatment of excited states, attaining an accurate description of the photoinduced processes in photoactive biomolecules is proving very difficult. For the prototypical…
Physics-inspired molecular representations are the cornerstone of similarity-based learning applied to solve chemical problems. Despite their conceptual and mathematical diversity, this class of descriptors shares a common underlying…
A Smolyak algorithm adapted to system-bath separation is proposed for rigorous quantum simulations. This technique combines a sparse grid method with the system-bath concept in a specific configuration without limitations on the form of the…
The quantum circuit model is the de-facto way of designing quantum algorithms. Yet any level of abstraction away from the underlying hardware incurs overhead. In the era of near-term, noisy, intermediate-scale quantum (NISQ) hardware with…
We develop an energy density matrix that parallels the one-body reduced density matrix (1RDM) for many-body quantum systems. Just as the density matrix gives access to the number density and occupation numbers, the energy density matrix…
We present a reduced density operator for electronically open molecules by explicitly averaging over the environmental degrees of freedom of the composite Hamiltonian. Specifically, we include the particle-number non-conserving…
We present a strategy for mapping the dynamics of a fermionic quantum system to a set of classical dynamical variables. The approach is based on imposing the correspondence relation between the commutator and the Poisson bracket, preserving…
We consider the problem of finding the energy minimum of a complex quantum Hamiltonian by employing a non-Markovian bath prepared in a low energy state. The energy minimization problem is thus turned into a thermodynamic cooling protocol in…
This chapter gives an introduction to qualitative and quantitative topological analyses of molecular electronic transitions. Among the possibilities for qualitatively describing how the electronic structure of a molecule is reorganized upon…
A hierarchical equations of motion formalism for a quantum dissipation system in a grand canonical bath ensemble surrounding is constructed, on the basis of the calculus-on-path-integral algorithm, together with the parametrization of…
In this work, we present a quantization scheme for the damped harmonic oscillator (QDHO) using a framework known as momentous quantum mechanics. Our method relies on a semiclassical dynamical system derived from an extended classical…
We introduce a novel computational framework for excited-states molecular quantum dynamics simulations driven by quantum computing-based electronic-structure calculations. This framework leverages the fewest-switches surface-hopping method…
The realization of artificial gauge fields in ultracold atomic gases has opened up a path towards experimental studies of topological insulators and, as an ultimate goal, topological quantum matter in many-body systems. As an alternative to…
The purpose of this experiment was to use the known analytical techniques to study the creation, simulation, and measurements of molecular Hamiltonians. The techniques used consisted of the Linear Combination of Atomic Orbitals (LCAO), the…
The paper shows mechanisms of both the pumping and energy decay of an "isolated" oscillator. The oscillator is only non-resonantly coupled with the adjacent oscillator which resonantly interacts with the thermal bath environment. Under…
Quantum computers are special purpose machines that are expected to be particularly useful in simulating strongly correlated chemical systems. The quantum computer excels at treating a moderate number of orbitals within an active space in a…
Quantum simulation algorithms often require numerous ancilla qubits and deep circuits, prohibitive for near-term hardware. We introduce a framework for simulating quantum channels using ensembles of low-depth circuits in place of many-qubit…
We analyze decoherence-free (DF) quantum information in the presence of an arbitrary non-nearest-neighbor bath-induced system Hamiltonian using a Markovian master equation. We show that the most appropriate encoding for N qubits is probably…
In this work, we present a quasiparticle strategy to study the Hamiltonian description of the stationary states for two quantum dots--cavity system. We consider three different effective schemes of quasiparticles that give an in-depth…
We study effects of electron correlation on the transport through a small interacting system connected to reservoirs using an effective Hamiltonian which describes the free quasi-particles of a Fermi liquid. The effective Hamiltonian is…