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Basis set incompleteness error and finite size error can manifest concurrently in systems for which the two effects are phenomenologically well-separated in length scale. When this is true, we need not necessarily remove the two sources of…
We simulate the homogeneous nucleation of ice from supercooled liquid water at 220 K in the isobaric-isothermal ensemble using the MW monatomic water potential. Monte Carlo simulations using umbrella sampling are performed in order to…
A common approach to modeling dispersion interactions and overcoming the inaccurate description of long-range correlation effects in electronic structure calculations is the use of pairwise-additive potentials, as in the…
A simple, physically motivated, scaling hypothesis, which becomes exact in important limits, yields estimates for the ground-state energy of large, composed, systems in terms of the ground-state energy of its building blocks. The concept is…
Recent advances in molecular cooling have enabled the realization of strongly dipolar Bose-Einstein condensates (BECs) of molecules, and BECs of many different molecular species may become experimentally accessible in the near future. Here,…
We present an embedding approach to treat local electron correlation effects in periodic environments. In a single, consistent framework, our plane-wave based scheme embeds a local high-level correlation calculation (here Coupled Cluster…
We investigate analytically the performance of many-body energy functionals, derived respectively by Klein and Luttinger and Ward, at different levels of diagrammatic approximations, ranging from second Born, to GW, to the so-called…
Density matrix embedding theory (Phys. Rev. Lett. 109, 186404 (2012)) and density embedding theory ((Phys. Rev. B 89, 035140 (2014)) have recently been introduced for model lattice Hamiltonians and molecular systems. In the present work,…
We report the implementation of equation-of-motion coupled-cluster (EOMCC) method in the four-component relativistic framework with the spherical atomic potential to generate the excited states from a closed-shell atomic configuration. This…
An implementation of the Hartree-Fock (HF) method capable of robust convergence for well-behaved arbitrary central potentials is presented. The Hartree-Fock equations are converted to a generalized eigenvalue problem by employing a B-spline…
We have carried out theoretical investigations of electron correlation effects on the atomic properties of the Ca atom trapped inside an attractive spherically symmetric potential well of an endohedral fullerene C$_{60}$ cluster.…
Parametrizing energy functions for ionic systems can be challenging. Here, the total energy function for an eutectic system consisting of water, SCN$^-$, K$^+$ and acetamide is improved vis-a-vis experimentally measured properties. Given…
We introduce a novel many body method which combines two powerful many body techniques, viz., quantum Monte Carlo and coupled cluster theory. Coupled cluster wave functions are introduced as importance functions in a Monte Carlo method…
Angular resolved electron energy-loss spectroscopy (EELS) gives access to the momentum and the energy dispersion of electronic excitations and allows to explore the transition from individual to collective excitations. Dimensionality and…
Ab-initio calculation of magnetocrystalline anisotropy energy (MCAE) often requires a strict convergence criterion and a dense k-point mesh to sample the Brillouin zone, making its convergence problematic and time-consuming. The force…
Researchers in physical science aim to uncover universal features in strongly interacting many-body systems, often hidden in complicated observables like entanglement entropy (EE). The non-local nature of EE makes it challenging to compute…
The ground state energy of ideal alpha-matter at T=0 is analyzed within the framework of variational theory of Bose quantum liquids. Calculations are done for three local alpha-alpha potentials with positive volume integrals and two-body…
We compare the performance of energy-based and entropy-conserving schemes for modeling nonthermal energy components, such as unresolved turbulence and cosmic rays, using idealized fluid dynamics tests and isolated galaxy simulations. While…
When a molecule contains more than a few atoms, its full-dimensional dynamics becomes untractable, especially when introducing temperature effects. In such a case, it can be interesting to focus only on a few degrees of freedom and to model…
In this report we present a network-level multi-core energy model and a software development process workflow that allows software developers to estimate the energy consumption of multi-core embedded programs. This work focuses on a high…