Related papers: System-bath model for quantum chemistry
We discuss a qubit weakly coupled to a finite-size heat bath (calorimeter) from the point of view of quantum thermodynamics. The energy deposited to this environment together with the state of the qubit provides a basis to analyze the heat…
A variational approach for constructing an effective particle description of the low-energy physics of one-dimensional quantum spin chains is presented. Based on the matrix product state formalism, we compute the one- and two-particle…
Computing excitation spectra of quantum many-body systems is a promising avenue to demonstrate the practical utility of current noisy quantum devices, especially as we move toward the ``megaquop'' regime. For this task, here we introduce a…
Double excitations are crucial to understanding numerous chemical, physical, and biological processes, but accurately predicting them remains a challenge. In this work, we explore the particle-particle random phase approximation (ppRPA) as…
We introduce a family of Hamiltonian systems for measurement-based quantum computation with continuous variables. The Hamiltonians (i) are quadratic, and therefore two body, (ii) are of short range, (iii) are frustration-free, and (iv)…
Precision measurements are performed on highly excited vibrational quantum states of molecular hydrogen. The $v=12, J=0-3$ rovibrational levels of H$_2$ ($X^1\Sigma_g^+$), lying only $2000$ cm$^{-1}$ below the first dissociation limit, were…
We investigate the performance and accuracy of digital quantum algorithms for the study of static and dynamic properties of the fermionic Hubbard model at half-filling with next-nearest neighbour hopping terms. We provide quantum circuits…
Providing the microscopic behavior of a thermalization process has always been an intriguing issue. There are several models of thermalization, which often requires interaction of the system under consideration with the microscopic…
The interaction of electronic spin and molecular vibrations mediated by spin-orbit coupling governs spin relaxation in molecular qubits. I derive an extended molecular spin Hamiltonian that includes both adiabatic and non-adiabatic…
Classical algorithms for predicting the equilibrium geometry of strongly correlated molecules require expensive wave function methods that become impractical already for few-atom systems. In this work, we introduce a variational quantum…
We consider a fully quadratic vibronic model Hamiltonian for studying photoinduced electronic transitions through conical intersections. Using a second order perturbative approximation for diabatic couplings we derive an analytical…
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,…
Correlations between different regions of a quantum many-body system can be quantified through measures based on entropies of (reduced) subsystem states. For closed systems, several analytical and numerical tools, e.g., hydrodynamic…
We present a new method for calculating electronic states in low-dimensional semiconductor heterostructures, which is based on the real-space Hamiltonian in the envelope function approximation. The numerical implementation of the method is…
We employ the quasiparticle picture of entanglement evolution to obtain an effective description for the out-of-equilibrium Entanglement Hamiltonian at the hydrodynamical scale following quantum quenches in free fermionic systems in two or…
Exponentiation of Hamiltonians refers to a mathematical operation to a Hamiltonian operator, typically in the form e^(-i.t.H), where H is the Hamiltonian and t is a time parameter. This operation is fundamental in quantum mechanics,…
The quantum mechanical motion of the atomic nuclei is considered over a single- or a multi-dimensional subspace of electronic states which is separated by a gap from the rest of the electronic spectrum over the relevant range of nuclear…
Mean-field molecular dynamics based on path integrals is used to approximate canonical quantum observables for particle systems consisting of nuclei and electrons. A computational bottleneck is the sampling from the Gibbs density of the…
We consider the task of simulating time evolution under a Hamiltonian $H$ within its low-energy subspace. Assuming access to a block-encoding of $H'=(H-E)/\lambda$ for some $E \in \mathbb R$, the goal is to implement an…
We present and open source a quantum circuit simulator tailored to chemistry applications. More specifically, our simulator can compute the Born-rule probabilities of samples obtained from circuits containing passive fermionic linear…