Related papers: Accurate extrapolation of MP2 correlation energies…
In wavefunction-based $\textit{ab-initio}$ quantum mechanical calculations, achieving absolute convergence with respect to the one-electron basis set is a long-standing challenge. In this work, using the random phase approximation (RPA)…
A possible solution for the problem of memory-size and computer-time, is the extrapolation of basis-set$^1$. This extrapolation has two exponents $\alpha$ and $\beta$, corresponding to the HF (reference energy) and the energy of…
Very recently, we have introduced correlation consistent effective core potentials (ccECPs) derived from many-body approaches with the main target being its use in explicitly correlated methods but also in mainstream approaches. The ccECPs…
For the calculation of core-excited states probed through X-ray absorption spectroscopy, the core-valence separation (CVS) scheme has become a vital tool. This approach allows to target such states with high specificity, albeit introducing…
Calculating dipole moments with high-order basis sets is generally only possible for the light molecules, such as water. A simple, yet highly effective strategy of obtaining high-order dipoles with small, computationally less expensive…
Quantum error mitigation (QEM) is essential for the noisy intermediate-scale quantum era, and will remain relevant for early fault-tolerant quantum computers, where logical error rates are still significant. However, most QEM methods incur…
Infinite nuclear matter provides valuable insights into the behavior of nuclear systems and aids our understanding of atomic nuclei and large-scale stellar objects such as neutron stars. However, partly due to the large basis needed to…
We present an energy-specific Bethe-Salpeter equation (BSE) implementation for efficient core and valence optical spectrum calculations. In energy-specific BSE, high-lying excitation energies are obtained by constructing trial vectors and…
Very recently, we introduced a set of correlation consistent effective core potentials (ccECPs) constructed within full many-body approaches. By employing significantly more accurate correlated approaches we were able to reach a new level…
Harmonic oscillator model-space truncations introduce systematic errors to the calculation of binding energies and other observables. We identify the relevant infrared scaling variable and give values for this nucleus-dependent quantity. We…
We investigate the basis-set convergence of electronic correlation energies calculated using coupled cluster theory and a recently proposed finite basis-set correction technique. The correction is applied to atomic and molecular systems and…
We outline ideas on desired properties for a new generation of effective core potentials (ECPs) that will allow valence-only calculations to reach the full potential offered by recent advances in many-body wave function methods. The key…
The recently developed Projective Quantum Eigensolver (PQE) offers an elegant procedure to evaluate the ground state energies of molecular systems on quantum computers. However, the noise in available quantum hardware can result in…
The energy variance extrapolation method consists in relating the approximate energies in many-body calculations to the corresponding energy variances and inferring eigenvalues by extrapolating to zero variance. The method needs a fast…
Selected configuration interaction (SCI) methods have emerged as state-of-the-art methodologies for achieving high accuracy and generating benchmark reference data for ground and excited states in small molecular systems. However, their…
Approximate Bayesian Computation is widely used to infer the parameters of discrete-state continuous-time Markov networks. In this work, we focus on models that are governed by the Chemical Master Equation (the CME). Whilst originally…
Arguably the most widely used approaches for obtaining highly accurate molecular ground-state energies are coupled cluster methods. Despite introducing two layers of approximation, a linear and a nonlinear one, coupled cluster methods…
The electron pair approximation offers a resource efficient variational quantum eigensolver (VQE) approach for quantum chemistry simulations on quantum computers. With the number of entangling gates scaling quadratically with system size…
Molecular fragment or embedding methods are powerful techniques for overcoming scalability limitations in electronic structure theory by dividing large molecular systems into individual units that are small enough to be treated using…
Recently, we developed a new method for generating effective core potentials (ECPs) using valence energy isospectrality with explicitly correlated all-electron (AE) excitations and norm-conservation criteria. We apply this methodology to…