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Quantum Monte Carlo (QMC) techniques are used to calculate the one-body density matrix and excitation energies for the valence electrons of bulk silicon. The one-body density matrix and energies are obtained from a Slater-Jastrow wave…
Molecular dynamics (MD) simulations provide detailed insight into atomic-scale mechanisms but are inherently restricted to small spatio-temporal scales. Coarse-grained molecular dynamics (CGMD) techniques allow simulations of much larger…
Abundances of light nuclei formed during primordial nucleosynthesis are predicted by Standard Big Bang Model. The latest data from WMAP, with precision's higher than ever before, provides a motivation to determine theoretical higher order…
A parameterization strategy for molecular models on the basis of force fields is proposed, which allows a rapid development of models for small molecules by using results from quantum mechanical (QM) ab initio calculations and thermodynamic…
Quantum computation is based on implementing selected unitary transformations which represent algorithms. A generalized optimal control theory is used to find the driving field that generates a prespecified unitary transformation. The…
We study how bubbles grow after the initial nucleation event in generic first-order cosmological phase transitions characterised by the values of latent heat, interface tension and correlation length, and driven by a scalar order parameter…
The fluid-dynamical modeling of a nuclear collision at high energy usually starts shortly after the collision. A major source of uncertainty comes from the detailed modeling of the initial state. While the collision itself likely involves…
A century of coherent experimental and theoretical investigations have uncovered the laws of nature that underly nuclear physics. The standard model of strong and electroweak interactions, with its modest number of input parameters,…
In what has been described as the fourth age of Quantum Chemistry, variational nuclear motion programs are now routinely being used to obtain the vibration-rotation levels and corresponding wavefunctions of small molecules to the sort of…
We study the application of a quasi-Monte Carlo (QMC) method to a class of semi-linear parabolic reaction-diffusion partial differential equations used to model tumor growth. Mathematical models of tumor growth are largely phenomenological…
Nuclear quantum effects (NQEs) are often central to a predictive understanding of chemical reactions and rates. While their incorporation in gas-phase reactions is well established, studies involving condensed matter often neglect or…
We study the nucleation and growth of flame fronts in slow combustion. This is modeled by a set of reaction-diffusion equations for the temperature field, coupled to a background of reactants and augmented by a term describing random…
We introduce machine learning models of quantum mechanical observables of atoms in molecules. Instant out-of-sample predictions for proton and carbon nuclear chemical shifts, atomic core level excitations, and forces on atoms reach…
Measured moments of the multiplicity distribution for a given sort of particles are used in the literature for the determination of the phase transition parameters of hot QCD matter in ultrarelativistic heavy-ion collisions. We argue that…
We show that the microscopic TDHF approach provides an important tool to shed some light on the nuclear dynamics leading to the formation of superheavy elements. In particular, we discuss studying quasifission dynamics and calculating…
Quantum thermodynamics seeks to extend non-equilibrium stochastic thermodynamics to small quantum systems where non-classical features are essential to its description. Such a research area has recently provided meaningful theoretical and…
We study continuum percolation in nuclear collisions for the realistic case in which the nuclear matter distribution is not uniform over the collision volume, and show that the percolation threshold is increased compared to the standard,…
The dynamical growth rate of bubbles nucleating in relativistic plasma in thermal first-order phase transitions is analyzed. The framework is a hydrodynamical model which consists of relativistic fluid and an order parameter field. The…
We review applicability of QCD factorization theorem to multiple scattering in deeply inelastic lepton-nucleus scattering. We show why A^{1/3}-type nuclear enhancement can be calculated consistently in perturbative QCD. We derive the…
A local orthogonal transformation that transforms any centrosymmetric (CS) matrix of fourth order to the X form is found. A picewise-analytic-numerical formula Q=min{Q_\pi/2,Q_\theta,Q_0}, where Q_\pi/2 and Q_0 are analytical expressions…