Related papers: System-bath model for quantum chemistry
We introduce the particle-hole map (PHM), a visualization tool to analyze electronic excitations in molecules in the time or frequency domain, to be used in conjunction with time-dependent density-functional theory (TDDFT) or other ab…
Variational quantum algorithms on bosonic quantum processors are an emerging paradigm for quantum chemistry calculations, exploiting the natural alignment between molecular structure and harmonic oscillator-based hardware. We introduce the…
Deriving quantum error correction and quantum control from the Schrodinger equation for a unified qubit-environment Hamiltonian will give insights into how microscopic degrees of freedom affect the capability to control and correct quantum…
Magnetism and spin physics are true quantum mechanical effects and their description usually requires multi reference methods and is often hidden in the standard description of molecules in quantum chemistry. In this work we present a…
The computation of excited electronic states is an important application for quantum computers. In this work, we simulate the excited state spectra of four aromatic heterocycles on IBM superconducting quantum computers, focusing on active…
Using the effective rotational Hamiltonian method, we have conducted an analysis of the D218O ground and the first excited vibration state rotational energy levels. The analysis was based on the effective Hamiltonians represented in several…
We introduce novel algorithms for the quantum simulation of molecular systems which are asymptotically more efficient than those based on the Trotter-Suzuki decomposition. We present the first application of a recently developed technique…
We describe quantum circuits with only $\widetilde{\cal O}(N)$ Toffoli complexity that block encode the spectra of quantum chemistry Hamiltonians in a basis of $N$ arbitrary (e.g., molecular) orbitals. With ${\cal O}(\lambda / \epsilon)$…
A recent promising arena for quantum advantage is simulating exponentially large classical systems. Here, we show how this advantage can be used to calculate the dynamics of open classical systems experiencing dissipation, including the…
The work is devoted to the investigation of the influence of a heat bath on the physical processes in a quantum system. We use the density matrix theory as one of the most powerfool tool for investigation of quantum relaxation. In the…
Adiabatic quantum computation is a paradigmatic model aiming to solve a computational problem by finding the many-body ground state encapsulating the solution. However, its use of an adiabatic evolution depending on the spectral gap of an…
We present the reaction-coordinate polaron-transform (RCPT) framework for generating effective Hamiltonian models to treat nonequilibrium open quantum systems at strong coupling with their surroundings. Our approach, which is based on two…
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…
Calculating the energy spectrum of a quantum system is an important task, for example to analyse reaction rates in drug discovery and catalysis. There has been significant progress in developing algorithms to calculate the ground state…
This paper describes a method to do ab initio molecular dynamics in electronically excited systems within the random phase approximation (RPA). Using a dynamical variational treatment of the RPA frequency, which corresponds to the…
In this work we demonstrate that the heat bath configuration interaction (HCI) and its semistochastic extension can be used to treat relativistic effects and electron correlation on an equal footing in large active spaces to calculate the…
Modeling electronic systems is an important application for quantum computers. In the context of materials science, an important open problem is the computational description of chemical reactions on surfaces. In this work, we outline a…
We present quantum dynamical calculations that describe the rotational excitation of H$_2$O due to collisions with H atoms. We used a recent, high accuracy potential energy surface, and solved the collisional dynamics with the…
The excitation of vibrational modes in molecules affects the outcome of chemical reactions, for example by providing molecules with sufficient energy to overcome activation barriers. In this work, we introduce a quantum algorithm for…
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…