Related papers: An excited-state approach within full configuratio…
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 ground state energies and pairing gaps in dilute superfluid Fermi gases have now been calculated with the quantum Monte Carlo method without detailed knowledge of their wave functions. However, such knowledge is essential to predict…
We present \emph{multi-qubit correction} (MQC) as a novel postprocessing method for quantum annealers that views the evolution in an open-system as a Gibbs sampler and reduces a set of excited states to a new synthetic state with lower…
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…
Determining quantum excited states is crucial across physics and chemistry but presents significant challenges for variational methods, primarily due to the need to enforce orthogonality to lower-energy states, often requiring…
We present a Monte Carlo method that efficiently computes the density of states for spin models having any number of interaction per spin. By combining a random-walk in the energy space with collective updates controlled by the…
Quantum simulators offer great potential for investigating dynamical properties of quantum field theories. However, preparing accurate non-trivial initial states for these simulations is challenging. Classical Euclidean-time Monte-Carlo…
High-energy physics simulations traditionally rely on classical Monte Carlo methods to model complex particle interactions, often incurring significant computational costs. In this paper, we introduce a novel quantum-enhanced simulation…
Understanding the properties of excited states of complex molecules is crucial for many chemical and physical processes. Calculating these properties is often significantly more resource-intensive than calculating their ground state…
In the absence of a fermion sign problem, auxiliary field (or determinantal) quantum Monte Carlo (DQMC) approaches have long been the numerical method of choice for unbiased, large-scale simulations of interacting many-fermion systems. More…
We present a variational Monte Carlo (VMC) method that works equally well for the ground and the excited states of a quantum system. The method is based on the minimization of the variance of energy, as opposed to the energy itself in…
We propose a novel quantum Monte Carlo method in configuration space, which stochastically samples the contribution from a large secondary space to the effective Hamiltonian in the energy dependent partitioning of L\"owdin. The method…
In this work we present a novel quantum Monte-Carlo method for fermions, based on an exact decomposition of the Boltzmann operator $exp(-\beta H)$. It can be seen as a synthesis of several related methods. It has the advantage that it is…
The study of ground-state properties of the Fermi-Hubbard model is a long-lasting task in the research of strongly correlated systems. Owing to the exponentially growing complexity of the system, a quantitative analysis usually demands high…
Random samples of quantum states with specific properties are useful for various applications, such as Monte Carlo integration over the state space. In the high-dimensional situations that one encounters already for a few qubits, the…
Modeling low energy eigenstates of fermionic systems can provide insight into chemical reactions and material properties and is one of the most anticipated applications of quantum computing. We present three techniques for reducing the cost…
Analog quantum simulation based on ultracold atoms in optical lattices has catalyzed significant breakthroughs in the study of quantum many-body systems. These simulations rely on the statistical sampling of electronic Fock states, which…
Electronic excited states of molecules are central to many physical and chemical processes, and yet they are typically more difficult to compute than ground states. In this paper we leverage the advantages of quantum computers to develop an…
In this work, we revisited the idea of using the coupled-cluster ground state formalism to target excited states. Our main focus was targeting doubly excited states and double core hole states. Typical equation-of-motion (EOM) approaches…
We present a reduced-cost equation-of-motion coupled-cluster method for excited states, built on a new state-specific frozen natural orbital (SS-FNO) framework. This approach enables systematic and controllable truncation of the virtual…