Related papers: Correct quantum chemistry in a minimal basis from …
By combining extrapolated selected configuration interaction (sCI) energies obtained with the CIPSI (Configuration Interaction using a Perturbative Selection made Iteratively) algorithm with the recently proposed short-range…
The accurate computational determination of chemical, materials, biological, and atmospheric properties has critical impact on a wide range of health and environmental problems, but is deeply limited by the computational scaling of…
We propose a single effective Hamiltonian to describe the low-energy electronic structure of a series of symmetric cationic diarylmethanes, which are all bridge-substituted derivatives of Michler's Hydrol Blue. Three-state diabatic…
Model Hamiltonians with long-range interaction yield energies that are corrected taking into account the universal behavior of the electron-electron interaction at short range. Although the intention of the paper is to explore the…
We discuss Hamiltonian learning in quantum field theories as a protocol for systematically extracting the operator content and coupling constants of effective field theory Hamiltonians from experimental data. Learning the Hamiltonian for…
The fundamental problem faced in quantum chemistry is the calculation of molecular properties, which are of practical importance in fields ranging from materials science to biochemistry. Within chemical precision, the total energy of a…
We show how to translate recent results on effective Hamiltonians for quantum systems constrained to a submanifold by a sharply peaked potential to quantum systems on thin Dirichlet tubes. While the structure of the problem and the form of…
Quantum chemistry calculations for small molecules on quantum hardware have been demonstrated to date only on universal-gate quantum computers, not quantum annealers. The latter devices are limited to finding the lowest eigenstate of the…
We propose a formally exact statistical field theory for describing classical fluids with ingredients similar to those introduced in quantum field theory. We consider the following essential and related problems : i) how to find the correct…
The numerical solution of the many-body problem of interacting electrons and ions is a key challenge in condensed matter physics, chemistry, and materials science. Traditional methods to solve the multi-component quantum Hamiltonian are…
Fully understanding a chemical reaction on the quantum level is a long-standing goal in physics and chemistry. Experimental investigation of such state-to-state chemistry requires both the preparation of the reactants and the detection of…
A generalised extraction procedure for magnetic interactions using effective Hamiltonians is presented that is applicable to systems with more than two sites featuring local spins $S_i \geq 1$. To this end, closed, non-recursive expressions…
We demonstrate that a triangular optical lattice of two atomic species, bosonic or fermionic, can be employed to generate a variety of novel spin-1/2 Hamiltonians. These include effective three-spin interactions resulting from the…
We represent low dimensional quantum mechanical Hamiltonians by moderately sized finite matrices that reproduce the lowest O(10) boundstate energies and wave functions to machine precision. The method extends also to Hamiltonians that are…
This report experimentally demonstrates that the theoretical background of the atom-field scenario points out that the NMR quadrupolar Hamiltonian works as an effective Hamiltonian to generate Schr\"{o}dinger's cat states in a $2I+1$ low…
We formulate the concept of dominant interaction Hamiltonians to obtain an integrable approximation to the dynamics of an electron exposed to a strong laser field and an atomic potential leading to high harmonic generation. The concept…
We present a quantum-classical hybrid random power method that approximates a ground state of a Hamiltonian. The quantum part of our method computes a fixed number of elements of a Hamiltonian-matrix polynomial via quantum polynomial…
An isolated system of interacting quantum particles is described by a Hamiltonian operator. Hamiltonian models underpin the study and analysis of physical and chemical processes throughout science and industry, so it is crucial they are…
The quantum dynamics of a simplest dissipative system, a particle moving in a constant external field , is exactly studied by taking into account its interaction with a bath of Ohmic spectral density. We apply the main idea and methods…
We introduce a method for the search of parent Hamiltonians of input wave-functions based on the structure of their reduced density matrix. The two key elements of our recipe are an ansatz on the relation between reduced density matrix and…