Related papers: An excited-state approach within full configuratio…
We introduce a black-box auxiliary field quantum Monte Carlo (AFQMC) approach to perform highly accurate electronic structure calculations using configuration interaction singles and doubles (CISD) trial states. This method consistently…
The band structure of silicon is calculated at the Gamma, X, and L wave vectors using diffusion quantum Monte Carlo methods. Excited states are formed by promoting an electron from the valence band into the conduction band. We obtain good…
The description of excited state dynamics in multichromophoric systems constitutes both a theoretical and experimental challenge in modern physical chemistry. An experimental protocol which can systematically characterize both coherent and…
Monte Carlo techniques with importance sampling have been extensively applied to lattice gauge theory in the Lagrangian formulation. Unfortunately, it is extremely difficult to compute the excited states using the conventional Monte Carlo…
We present a variational function that targets excited states directly based on their position in the energy spectrum, along with a Monte Carlo method for its evaluation and minimization whose cost scales polynomially for a wide class of…
Neutron matter, through its connection to neutron stars as well as systems like cold atom gases, is one of the most interesting yet computationally accessible systems in nuclear physics. The Configuration-Interaction Monte Carlo (CIMC)…
We propose quantum-selected configuration interaction (QSCI), a class of hybrid quantum-classical algorithms for calculating the ground- and excited-state energies of many-electron Hamiltonians on noisy quantum devices. Suppose that an…
We review the use of continuum quantum Monte Carlo (QMC) methods for the calculation of energy gaps from first principles, and present a broad set of excited-state calculations carried out with the variational and fixed-node diffusion QMC…
We investigate a systematic statistical bias found in full configuration quantum Monte Carlo (FCIQMC) that originates from controlling a walker population with a fluctuating shift parameter. This bias can become the dominant error when the…
The recently proposed many-body expanded full configuration interaction (MBE-FCI) method is extended to excited states and static first-order properties different from total, ground state correlation energies. Results are presented for…
We explore correlated electron states in harmonically confined few-electron quantum dots in an external magnetic field by the path-integral Monte Carlo method for a wide range of the field and the Coulomb interaction strength. Using the…
We present an approach for ab initio many-body calculations of excited states in solids. Using auxiliary-field quantum Monte Carlo, we introduce an orthogonalization constraint to prevent collapse of the stochastic Slater determinants in…
Excited states of molecules lie in the heart of photochemistry and chemical reactions. The recent development in quantum computational chemistry leads to inventions of a variety of algorithms that calculate the excited states of molecules…
We propose an excited-state molecular dynamics simulation method based on variational quantum algorithms at a computational cost comparable to that of ground-state simulations. We utilize the feature that excited states can be obtained as…
We study one-dimensional (1D) and two-dimensional (2D) Helium atoms using a new time-dependent quantum Monte Carlo (TDQMC) method. The TDQMC method employs random walkers, with a separate guiding wave attached to each walker. The ground…
In common with many high-accuracy electronic structure methods, the initiator adaptation of full configuration interaction quantum Monte Carlo (i-FCIQMC) has difficulty treating realistic systems with large numbers of electrons. This…
Quantum Monte Carlo (QMC) is an advanced simulation methodology for studies of manybody quantum systems. In this review, we focus on the electronic structure QMC, i.e., methods relevant for systems described by the electron-ion…
A novel scheme to solve the quantum eigenvalue problem through the imaginary-time Green function Monte Carlo method is presented. This method is applicable to the excited states as well as to the ground state of a generic system. We…
We present a new way to compute thermodynamical observables on the lattice. We compute excited states and thermodynamical functions in the scalar model via the Monte Carlo Hamiltonian technique. We find agreement with standard Lagrangian…
Quantum computing has the potential to transform simulations of quantum many-body problems at the heart of electronic structure theory. Efficient quantum algorithms to compute the eigenstates of fermionic Hamiltonians, such as quantum phase…