Related papers: TC++: First-principles calculation code for solids…
We apply the transcorrelated method to problems of multireference character. For this, we show that the choice of reference wavefunction during the Jastrow optimisation procedure is vital, and we propose a workflow wherein we use…
Coupled-cluster theory with single, double, and perturbative triple excitations (CCSD(T)) -- often considered the "gold standard" of main-group quantum chemistry -- is inapplicable to three-dimensional metals due to an infrared divergence,…
A relativistic version of the coupled-cluster single-double (CCSD) method is developed for atoms with a single valence electron. In earlier work, a linearized version of the CCSD method (with extensions to include a dominant class of triple…
Quantum computing promises a new approach to solving difficult computational problems, and the quest of building a quantum computer has started. While the first attempts on construction were succesful, scalability has never been achieved,…
\noindent Model building in $\mathsf{SO(10)}$, which is the leading grand unification framework, often involves large Higgs representations and their couplings. Explicit calculations of such couplings is a multi-step process that involves…
Unsatisfiable cores (UCs) are a well established means for debugging in a declarative setting. Still, there are few tools that perform automated extraction of UCs for LTL. Existing tools compute a UC as an unsatisfiable subset of the set of…
The bisimulation proof method can be enhanced by employing `bisimulations up-to' techniques. A comprehensive theory of such enhancements has been developed for first-order (i.e., CCS-like) labelled transition systems (LTSs) and…
First principles methods can provide insight into materials that is otherwise impossible to acquire. Density Functional Theory (DFT) has been the first principles method of choice for numerous applications, but it falls short of predicting…
Boosted by the relentless increase of available computational resources, high-throughput calculations based on first principles methods have become a powerful tool to screen a huge range of materials. The backbone of these studies are…
We present a C++ software package called PhaseTracer for mapping out cosmological phases, and potential transitions between them, for Standard Model extensions with any number of scalar fields. PhaseTracer traces the minima of effective…
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…
It has been well established that the Jastrow correlation factor can effectively capture the electron correlation effects, and thus, the efficient optimization of the many-body wave function including the Jastrow correlation factor is of…
As an essential attribute of organic compounds, polarity has a profound influence on many molecular properties such as solubility and phase transition temperature. Thin layer chromatography (TLC) represents a commonly used technique for…
A method is presented to calculate from first principles the higher-order elastic constants of a solid material. The method relies on finite strain deformations, a density functional theory approach to calculate the Cauchy stress tensor,…
An overset grid method was used to investigate the interaction between a particle-laden flow and a circular cylinder. The overset grid method was implemented in the Pencil Code , a high-order finite-difference code for compressible flow…
Lattice systems and discrete networks with dissipative interactions are successfully employed as meso-scale models of heterogeneous solids. As the application scale generally is much larger than that of the discrete links, physically…
Quantum trajectory methods can be used for a wide range of open quantum systems to solve the master equation by unraveling the density operator evolution into individual stochastic trajectories in Hilbert space. This C++ class library…
A block-correlated coupled cluster (BCCC) method based on the generalized valence bond (GVB) wave function (GVB-BCCC in short) is proposed and implemented at the ab initio level, which represents an attractive multireference electronic…
The rapidly growing interest in simulating condensed-phase materials using quantum chemistry methods calls for a library of high-quality Gaussian basis sets suitable for periodic calculations. Unfortunately, most standard Gaussian basis…
A major difficulty in quantum simulation is the adequate treatment of a large collection of entangled particles, synonymous with electron correlation in electronic structure theory, with coupled cluster (CC) theory being the leading…