Related papers: Quartic scaling MP2 for solids: A highly paralleli…
The calculation of the anharmonic modes of small to medium sized molecules for assigning experimentally measured frequencies to the corresponding type of molecular motions is computationally challenging at sufficiently high levels of…
The iterative qubit coupled cluster (iQCC) method is a systematic variational approach to solve the electronic structure problem on universal quantum computers. It is able to use arbitrarily shallow quantum circuits at expense of iterative…
Particle filters provide Monte Carlo approximations of intractable quantities such as point-wise evaluations of the likelihood in state space models. In many scenarios, the interest lies in the comparison of these quantities as some…
Cosmological perturbation theory is a powerful tool to predict the statistics of large-scale structure in the weakly non-linear regime, but even at 1-loop order it results in computationally expensive mode-coupling integrals. Here we…
Electron correlation in finite and extended systems is often described in an effective single-particle framework within the $GW$ approximation. Here, we use the statically screened second-order exchange contribution to the self-energy…
Modern 4-wave mixing spectroscopies are expensive to obtain experimentally and computationally. In certain cases, the unfavorable scaling of quantum dynamics problems can be improved using a generalized quantum master equation (GQME)…
We study the $O(4)$-symmetric $ \Phi^4 $-theory in the scaling region of the broken phase using the standard and a Symanzik improved action with infinite bare self-coupling $\lambda$. A high precision Monte Carlo simulation is performed by…
The parity transformation encodes spin models in the low-energy subspace of a larger Hilbert-space with constraints on a planar lattice. Applying the Quantum Approximate Optimization Algorithm (QAOA), the constraints can either be enforced…
In this paper, we present a parallel algorithm for Monte Carlo simulation of the 2D Ising Model to perform efficiently on a cluster computer using MPI. We use C++ programming language to implement the algorithm. In our algorithm, every…
The Coupled Cluster (CC) method is used to compute the electronic correlation energy in atoms and molecules and often leads to highly accurate results. However, due to its single-reference nature, standard CC in its projected form fails to…
Unitary Coupled Cluster (UCC) theory is a promising variational method for electronic structure calculations, especially for strongly correlated systems and quantum computers. However, its practical application is limited by the steep…
We propose a streamlined combination scheme of the transcorrelation (TC) and coupled cluster (CC) theory, which not only increases the convergence rate with respect to the basis set, but also extends the applicability of the lowest order CC…
Recent developments in selected configuration interaction methods have led to increased interest in using multi-Slater trial wave functions in various quantum Monte Carlo (QMC) methods. Here we present an algorithm for calculating the local…
Despite its reasonable accuracy for ground-state properties of semiconductors and insulators, second-order Moller-Plesset perturbation theory (MP2) significantly underestimates band gaps. Here, we evaluate the band gap predictions of…
We propose the multi-state complete-active-space second-order perturbation theory spin-orbit method (MS-CASPT2-SO) for electronic structure calculations. It is a two-step spin-orbit coupling method that does not make use of energy shifts…
Despite its simplicity and relatively low computational cost, second-order M{\o}ller-Plesset perturbation theory (MP2) is well-known to overbind noncovalent interactions between polarizable monomers and some organometallic bonds. In such…
We adapt the Coupled Cluster Method to solid state strongly correlated lattice Hamiltonians extending the Coupled Cluster linear response method to the calculation of electronic spectra and obtaining the space-time Fourier transforms of…
An efficient algorithm is constructed for contracting two-dimensional tensor networks under periodic boundary conditions. The central ingredient is a novel renormalization step that scales linearly with system size, i.e. from $L \to L+1$.…
Pair atomic density fitting (PADF) is a promising strategy to reduce the scaling with system size of quantum chemical methods for the calculation of the correlation energy like the direct random phase approximation (RPA) or second-order…
In this work, we develop a theoretical description of the collective behavior of interacting dipolar planar rotors by using time independent perturbation theory and a small angle quadratic approximation. The ground state properties for both…