Related papers: Ab initio computations of atomic nuclei
Thermodynamic properties of liquid water as well as hexagonal (Ih) and cubic (Ic) ice are predicted based on density functional theory at the hybrid-functional level, rigorously taking into account quantum nuclear motion, anharmonic…
Understanding and predicting the properties of solid-state materials from first-principles has been a great challenge for decades. Owing to the recent advances in quantum technologies, quantum computations offer a promising way to achieve…
An implementation of coupled-cluster (CC) theory to treat atoms and molecules in finite magnetic fields is presented. The main challenges stem from the magnetic-field dependence in the Hamiltonian, or, more precisely, the appearance of the…
We introduce a variational Monte Carlo framework that combines neural-network quantum states with the Lorentz integral transform technique to compute the dynamical properties of self-bound quantum many-body systems in continuous Hilbert…
We construct effective 2- and 3-body Hamiltonians for the p-shell by performing 12\hbar\Omega ab initio no-core shell model (NCSM) calculations for A=6 and 7 nuclei and explicitly projecting the many-body Hamiltonians onto the 0\hbar\Omega…
Developing robust representations of chemical structures that enable models to learn topological inductive biases is challenging. In this manuscript, we present a representation of atomistic systems. We begin by proving that our…
Recently a method for adiabatic quantum computation has been proposed and there has been considerable speculation about its efficiency for NP-complete problems. Heuristic arguments in its favor are based on the unproven assumption of an…
Accurately calibrated effective field theories are used to compute atomic parity non-conserving (APNC) observables. Although accurately calibrated, these effective field theories predict a large spread in the neutron skin of heavy nuclei.…
We present a quantum algorithm to obtain the response of the atomic nucleus to a small external electromagnetic perturbation. The Hamiltonian of the system is presented by a harmonic oscillator, and the linear combination of unitaries (LCU)…
A common situation in quantum many-body physics is that the underlying theories are known but too complicated to solve efficiently. In such cases one usually builds simpler effective theories as low-energy or large-scale alternatives to the…
Efficiently calculating the low-lying eigenvalues of Hamiltonians, written as sums of Pauli operators, is a fundamental challenge in quantum computing. While various methods have been proposed to reduce the complexity of quantum circuits…
A method of deriving the Hamiltonian of the interacting boson model, that is based on the microscopic framework of the nuclear energy density functional, is presented. The constrained self-consistent mean-field calculation with a given…
Hamiltonian quantum gates controlled by classical electromagnetic fields form the basis of any realistic model of quantum computers. In this letter, we derive a lower bound on the field energy required to implement such gates and relate…
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,…
Efficient sampling from ensembles of Hamiltonian cycles is critical for predicting the thermodynamic properties of compact polymers, with applications including modeling protein and RNA folding and designing soft materials. Although…
With our recently proposed effective Hamiltonian via Monte Carlo, we are able to compute low energy physics of quantum systems. The advantage is that we can obtain not only the spectrum of ground and excited states, but also wave functions.…
We construct a simple translationally invariant, nearest-neighbor Hamiltonian on a chain of 10-dimensional qudits that makes it possible to realize universal quantum computing without any external control during the computational process.…
Owing to their small mass, hydrogen atoms exhibit strong quantum behavior even at room temperature. Including these effects in first principles calculations is challenging, because of the huge computational effort required by conventional…
We incorporate explicit, non-perturbative treatment of spin-orbit coupling into ab initio auxiliary-field quantum Monte Carlo (AFQMC) calculations. The approach allows a general computational framework for molecular and bulk systems in…
Nuclear theory has entered an exciting era. This is due to advances on many fronts, including the development of effective field theory and the renormalization group for nuclear forces, advances in ab-initio methods for nuclear structure,…