Related papers: W4$\Lambda$: leveraging $\Lambda$ coupled cluster …
The study and prediction of chemical reactivity is one of the most important application areas of molecular quantum chemistry. Large-scale, fully error-tolerant quantum computers could provide exact or near-exact solutions to the underlying…
Double hybrid density functional theory arguably sits on the seamline between wavefunction methods and DFT: it represents a special case of Rung 5 on the "Jacobs Ladder" of John P. Perdew. For large and chemically diverse benchmarks such as…
A novel approach to rapidly converging high-level coupled-cluster (CC) energetics in an automated fashion is proposed. The key idea is an adaptive selection of the excitation manifolds defining higher-than-two-body components of the cluster…
(shortened) We develop and test a method to compute mass and auto-correlation functions of rich clusters of galaxies from linear density fluctuations, based on the formalism of Gaussian peaks (Bardeen et al 1986). The essential, new…
We describe how the fast quasi-centroid molecular dynamics (f-QCMD) method can be applied to condensed phase systems by approximating the quasi-centroid potential of mean force as a sum of inter- and intra-molecular corrections to the…
The use of integral equation methods for the efficient numerical solution of PDE boundary value problems requires two main tools: quadrature rules for the evaluation of layer potential integral operators with singular kernels, and fast…
We perform a detailed study of the process $e^+e^-\to \mu^+\mu^-\nu_l\bar\nu_l$ including all contributions. The contributions other than from real gauge boson production leads to a rich phenomenology. We explore the use of the process as a…
A method for integrating the chemical equations associated with nuclear combustion at high temperature is presented and extensively checked. Following the idea of E. M\"uller, the feedback between nuclear rates and temperature was taken…
We calculate the explicit expression of the effective potential in a $\lambda\phi^4$ theory at finite temperature in a static universe for arbitrary spacetime dimensions (2\leq D < 5). To study the combined effects of the temperature and…
This study develops a computationally efficient phase-field lattice Boltzmann model with the capability to simulate thermocapillary flows. The model was implemented into the open-source simulation framework, waLBerla, and extended to…
The first-order phase transitions and related thermodynamics properties are primary concerns of materials sciences and engineering. In traditional atomistic simulations, the phase transitions and the estimation of their thermodynamic…
The coherent potential approximation, CPA, is a useful tool to treat systems with disorder. Cluster theories have been proposed to go beyond the translation invariant single-site CPA approximation and include some short range correlations.…
We explore a novel simulation route for Plasma Wakefield Acceleration (PWFA) by using the computational method known as the Lattice Boltzmann Method (LBM). LBM is based on a discretization of the continuum kinetic theory while assuring the…
A unitary coupled-cluster (UCC) form for the wavefunction in the variational quantum eigensolver has been suggested as a systematic way to go beyond the mean-field approximation and include electron correlation in solving quantum chemistry…
We present a four-component relativistic unitary coupled cluster method for molecules. We have used commutator-based non-perturbative approximation using the ''Bernoulli expansion'' to derive an approximation to the relativistic unitary…
In order to explore the effects of high levels of electron correlation on the real-time coupled cluster formalism and algorithmic behavior, we introduce a time-dependent implementation of the CC3 singles, doubles and approximate triples…
We study the combination of orbital-optimized density cumulant theory and a new parameterization of the reduced density matrices in which the variables are the particle-hole cumulant elements. We call this combination O$\lambda$DCT. We find…
We examine several resummation methods for computing higher order corrections to the finite temperature effective potential, in the context of a scalar $\phi^4$ theory. We show by explicit calculation to four loops that dressing the…
In this study, we assess the effectiveness and robustness of the recently proposed $T'$-expansion scheme for expanding the equation of state of strongly interacting matter to finite density, by comparing its performance relative to the…
Ab initio description of point defects in semiconductors, characterized by in-gap states of significant multideterminant character, presents a longstanding theoretical challenge for density functional theory (DFT) methods. In this study, we…