Related papers: The Quantum Energy Density: Improved Efficiency fo…
Many chemical reactions involve bond-dissociation. This is also true for reactions at solid surfaces, in which the dissociation step is often limiting but facilitated in comparison to gas phase reaction channels. This work considers…
Principal component analysis is an important dimension reduction technique in machine learning. In [S. Lloyd, M. Mohseni and P. Rebentrost, Nature Physics 10, 631-633, (2014)], a quantum algorithm to implement principal component analysis…
A Pearson Effective Potential model for including quantization effects in the simulation of nanoscale nMOSFETs has been developed. This model, based on a realistic description of the function representing the non zero-size of the electron…
The practical application of quantum technologies to chemical problems faces significant challenges, particularly in the treatment of realistic basis sets and the accurate inclusion of electron correlation effects. A direct approach to…
The Quark--Meson--Coupling (QMC) model self-consistently relates the dynamics of the internal quark structure of a hadron to the relativistic mean fields arising in nuclear matter. It offers a natural explanation to some open questions in…
Point defects are of interest for many applications, from quantum sensing to modifying bulk properties of materials. Because of their localized orbitals, the electronic states are often strongly correlated, which has led to a proliferation…
Full $NVT$ quantum statistics of the H$_3^+$ ion is simulated at low densities using the path integral Monte Carlo approach. For the first time, the molecular total energy, partition function, free energy, entropy and heat capacity are…
Atomic forces are calculated for first-row monohydrides and carbon monoxide within electronic quantum Monte Carlo (QMC). Accurate and efficient forces are achieved by using an improved method for moving variational parameters in variational…
We report a quantum simulation of the deuteron binding energy on quantum processors accessed via cloud servers. We use a Hamiltonian from pionless effective field theory at leading order. We design a low-depth version of the unitary…
\textit{Ab initio} quantum Monte Carlo (QMC) methods in principle allow for the calculation of exact properties of correlated many-electron systems, but are in general limited to the simulation of a finite number of electrons $N$ in…
The $1s^2->1s2p(^1P)$ excitation in confined and compressed helium atoms in either the bulk material or encapsulated in a bubble is shifted to energies higher than that in the free atom. For bulk helium, the energy shifts predicted from…
We generalize effective energy variational techniques to study appropriately quantized solitonic field configurations. Our approach rests on collective quantization ideas and is specifically designed for the numerical evaluation of soliton…
In this perspective I give my answer to the question of how quantum computing will impact on data-intensive applications in engineering and science. I focus on quantum Monte Carlo integration as a likely source of (relatively) near-term…
The interaction and exchange-correlation contributions to the ground-state energy of an arbitrary many-electron system can be obtained from a spherical average of the wavevector-dependent diagonal structure factor (SF). We model the…
Chemically accurate and comprehensive studies of the virtual space of all possible molecules are severely limited by the computational cost of quantum chemistry. We introduce a composite strategy that adds machine learning corrections to…
A Hydrogen atom immersed in a finite jellium sphere is solved using variational quantum Monte Carlo (VQMC). The same system is also solved using density functional theory (DFT), in both the local spin density (LSDA) and self-interaction…
The separation of internal energy into heat and work in quantum thermodynamics is a controversial issue for a long time, and we revisit and solve this problem in this work. It is shown that the Hamiltonian plays dual roles for a quantum…
Quantum Monte Carlo methods are powerful tools for studying quantum many-body systems but face difficulties in accessing excited states and in treating sign problems. We present a continuous-time path-integral Monte Carlo method for…
The energy density is calculated in coordinate space for $^{12}$C, $^{40}$Ca, $^{48}$Ca, and $^{208}$Pb using a dispersive optical model constrained by all relevant data including the corresponding energy of the ground state. The energy…
An algebraic procedure to find extremal density matrices for any Hamiltonian of a qudit system is established. The extremal density matrices for pure states provide a complete description of the system, that is, the energy spectra of the…