Related papers: Understanding Discrepancies of Wavefunction Theori…
We use a diffusion Monte Carlo method to solve the many-body Schr\"odinger equation describing fully-heavy tetraquark systems. This approach allows to reduce the uncertainty of the numerical calculation at the percent level, accounts for…
In order to find the equilibrium geometries of molecules and solids and to perform ab initio molecular dynamics, it is necessary to calculate the forces on the nuclei. We present a correlated sampling method to efficiently calculate…
Reliable description of bond breaking remains a major challenge for quantum chemistry due to the multireferential character of the electronic structure in dissociating species. Multireferential methods in particular suffer from large…
We propose a descriptor for molecular electronic structure that is based solely on the one- and two-electron integrals but is translationally, rotationally, and unitarily invariant. Then, directly exploiting size consistency, we train and…
The standard DLVO theory offers a limited description of ionic-surfacted magnetic colloids in near aggregation regimes. Correcting the electrical double layer term for ionic surfactants is not enough to successfully simulate the systems.…
Multi-configurational electronic structure theory delivers the most versatile approximations to many-electron wavefunctions, flexible enough to deal with all sorts of transformations, ranging from electronic excitations, to open-shell…
In this paper we propose an ab initio method to solve quantum many-body problems of molecular dynamics where both the electronic and the nuclear degrees are represented by ensembles of trajectories and guiding waves in physical space. Both…
Coupled-cluster theory is a powerful tool for first-principles calculations of atomic nuclei, enabling accurate predictions of nuclear observables across the Segr\`e chart. While coupled-cluster computations are especially efficient at…
Employing a classical density-functional description of liquid environments, we introduce a rigorous method for the diffusion quantum Monte Carlo calculation of free energies and thermodynamic averages of solvated systems that requires…
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…
Recent disagreement between state-of-the-art quantum chemical methods, coupled cluster with single, double and perturbative triples excitations and fixed-node diffusion Monte Carlo, calls for systematic examination of possible sources of…
Multi-configurational approaches yield universal wave function parameterizations that can qualitatively well describe electronic structures along reaction pathways. For quantitative results, multi-reference perturbation theory is required…
Ab initio calculation of dielectric response with high-accuracy electronic structure methods is a long-standing problem, for which mean-field approaches are widely used and electron correlations are mostly treated via approximated…
We propose a bilinear sampling algorithm in Green's function Monte Carlo for expectation values of operators that do not commute with the Hamiltonian and for differences between eigenvalues of different Hamiltonians. The integral…
The computational treatment of many-electron systems capable of exchanging {electrons and nuclei} with the environment represents one of the outermost frontiers in simulation methodology. The exchanging process occurs in a large variety of…
This chapter is devoted to the computation of equilibrium (thermodynamic) properties of quantum systems. In particular, we will be interested in the situation where the interaction between particles is so strong that it cannot be treated as…
The quantum Monte Carlo methods represent a powerful and broadly applicable computational tool for finding very accurate solutions of the stationary Schroedinger equation for atoms, molecules, solids and a variety of model systems. The…
Monte Carlo methods play a central role in particle physics, where they are indispensable for simulating scattering processes, modeling detector responses, and performing multi-dimensional integrals. However, traditional Monte Carlo methods…
Recent high resolution Compton scattering experiments in lithium have shown significant discrepancies with conventional band theoretical results. We present a pseudopotential quantum Monte Carlo study of electron-electron and electron-ion…
Three-dimensional (3D) excitonic complexes influence the optoelectronic properties of bulk semiconductors. More generally, correlated few-particle molecules and ions, held together by pairwise Coulomb potentials, play a fundamental role in…