Related papers: Calculate electronic excited states using neural n…
Neural-network quantum states (NQS) offer a versatile and expressive alternative to traditional variational ans\"atze for simulating physical systems. Energy-based frameworks, like Hopfield networks and Restricted Boltzmann Machines,…
The intrinsic and dynamic kinetic energies, and the potential energies of electron states in the hydrogen atom, were determined using the operator formalism in the Schrodinger nonrelativistic equation. Intrinsic energies were determined…
The complexity of many-body quantum wave functions is a central aspect of several fields of physics and chemistry where non-perturbative interactions are prominent. Artificial neural networks (ANNs) have proven to be a flexible tool to…
Local(multiplicative) effective potential energy theories of electronic structure comprise the transformation of the Schr{\"o}dinger equation for interacting fermi systems to model noninteracting fermi or bose systems whereby the equivalent…
Neural-network quantum states have recently emerged as a powerful method for solving quantum many-body problems, with notable successes in lattice systems. Here, we extend this approach to strongly interacting few-body problems in…
We calculate the energies of ground and three low lying excited states of confined helium atom centered in an impenetrable spherical box. We perform the calculation by employing variational method with two-parameter variational forms for…
Given access to accurate solutions of the many-electron Schr\"odinger equation, nearly all chemistry could be derived from first principles. Exact wavefunctions of interesting chemical systems are out of reach because they are NP-hard to…
Simulating a quantum system is more efficient on a quantum computer than on a classical computer. The time required for solving the Schr\"odinger equation to obtain molecular energies has been demonstrated to scale polynomially with system…
Utilizing quantum computer to investigate quantum chemistry is an important research field nowadays. In addition to the ground-state problems that have been widely studied, the determination of excited-states plays a crucial role in the…
The Hubbard model is a challenging quantum many-body problem and serves as a benchmark for quantum computing research. Accurate computation of its ground and excited state energies is essential for understanding correlated electron systems.…
Accurate numerical solutions for the Schr\"odinger equation are of utmost importance in quantum chemistry. However, the computational cost of current high-accuracy methods scales poorly with the number of interacting particles. Combining…
Quantum Monte Carlo (QMC) methods such as Variational Monte Carlo, Diffusion Monte Carlo or Path Integral Monte Carlo are the most accurate and general methods for computing total electronic energies. We will review methods we have…
Here the recently proposed time-dependent quantum Monte Carlo method is applied to three dimensional para- and ortho-helium atoms subjected to an external electromagnetic field with amplitude sufficient to cause significant ionization. By…
We examine applicability of the valence bond basis correlator product state ansatz, equivalent to the restricted Boltzmann machine quantum artificial neural network ansatz, and variational Monte Carlo method for direct optimization of…
We compute the ground state energy of atoms and quantum dots with a large number N of electrons. Both systems are described by a non-relativistic Hamiltonian of electrons in a d-dimensional space. The electrons interact via the Coulomb…
Considering recent advancements and successes in the development of efficient quantum algorithms for electronic structure calculations --- alongside impressive results using machine learning techniques for computation --- hybridizing…
We present fully non-perturbative quantum Monte Carlo calculations with non-local chiral effective field theory (EFT) interactions for the ground state properties of neutron matter. The equation of state, the nucleon chemical potentials and…
Fully numerical mesh solutions of 2D and 3D quantum equations of Schroedinger and Hartree-Fock type allow us to work with wavefunctions which possess a very flexible geometry. This flexibility is especially important for calculations of…
Variational calculations of excited electronic states are carried out by finding saddle points on the surface that describes how the energy of the system varies as a function of the electronic degrees of freedom. This approach has several…
We introduce the multistate iterative qubit coupled cluster (MS-iQCC) method, a quantum-inspired algorithm that runs efficiently on classical hardware and is designed to predict both ground and excited electronic states of molecules.…