Related papers: Approaching the Full Configuration Interaction Gro…
In this work we propose a novel approach to solve the Schr\"{o}dinger equation which combines projection onto the ground state with a path-filtering truncation scheme. The resulting projector configuration interaction (PCI) approach…
For orbital-free {\it ab initio} molecular dynamics, especially on systems in extreme thermodynamic conditions, we provide the first pseudo-potential-adapted generalized gradient approximation (GGA) functional for the non-interacting free…
Full-waveform inversion (FWI) is a method that utilizes seismic data to invert the physical parameters of subsurface media by minimizing the difference between simulated and observed waveforms. Due to its ill-posed nature, FWI is…
This work develops and illustrates a new method of calculating "chemically accurate" electronic wavefunctions (and energies) via a truncated full configuration interaction (CI) procedure which arguably circumvents the large matrix…
A new approach is proposed to assess the reliability of the truncated wavefunction methods by estimating the deviation from the full configuration interaction (FCI) wavefunction. While typical multireference diagnostics compare some derived…
We compute the ground-state properties of fully polarized, trapped, one-dimensional fermionic systems interacting through a gaussian potential. We use an antisymmetric artificial neural network, or neural quantum state, as an ansatz for the…
Nonorthogonal multireference methods can predict statically correlated adiabatic energies while providing chemical insight through the combination of diabatic reference states. However, reaching quantitative accuracy using nonorthogonal…
Variational algorithms have particular relevance for near-term quantum computers but require non-trivial parameter optimisations. Here we propose Analytic Descent: Given that the energy landscape must have a certain simple form in the local…
We present quantum algorithms, for Hamiltonians of linear combinations of local unitary operators, for Hamiltonian matrix-vector products and for preconditioning with the inverse of shifted reduced Hamiltonian operator that contributes to…
We apply the method of Monte Carlo configuration interaction (MCCI) to calculate ground-state potential energy curves for a range of small molecules and compare the results with full configuration interaction. We show that the MCCI…
Quantum-enhanced sensing is commonly benchmarked using the quantum Fisher information (QFI), often interpreted as a direct indicator of achievable precision. However, this quantity acquires operational meaning only within a fully specified…
The Configuration Interaction (CI) method using orbitals centered on the nucleus has recently been applied to calculate the interactions of positrons interacting with atoms. Computational investigations of the convergence properties of…
We test a set of multiconfigurational wavefunction approaches for calculating the ground state electron population for a two-site Anderson model representing a molecule on a metal surface. In particular, we compare (i) a Hartree Fock like…
We study the nearest-neighbor Heisenberg antiferromagnet on a face-centered cubic lattice with arbitrary spin S. The model exhibits degenerate classical ground states including two collinear structures AF1 and AF3 described by different…
A new method to calculate spectroscopic properties of deformed nuclei is proposed: configuration interaction on top of projected density functional theory (CI-PDFT). The general concept of this approach is discussed in the framework of…
The combinatorial scaling of configuration interaction (CI) has long restricted its applicability to only the simplest molecular systems. Here, we report the first numerically exact CI calculation exceeding one quadrillion ($10^{15}$)…
In recent years, artificial neural networks have developed into a powerful tool for addressing a multitude of problems for which classical solution approaches reach their limits. However, it is still unclear why gradient descent…
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 investigate the optimization of graph topologies for quantum sensing networks designed to estimate weak magnetic fields. The sensors are modeled as spin systems governed by a transverse-field Ising Hamiltonian in thermal equilibrium at…
Power grid operators typically solve large-scale, nonconvex optimal power flow (OPF) problems throughout the day to determine optimal setpoints for generators while adhering to physical constraints. Despite being at the heart of many OPF…