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Quantum Monte Carlo and quantum simulation are both important tools for understanding quantum many-body systems. As a classical algorithm, quantum Monte Carlo suffers from the sign problem, preventing its application to most fermion systems…
We describe the implementation of the frozen-orbital and downfolding approximations in the auxiliary-field quantum Monte Carlo (AFQMC) method. These approaches can provide significant computational savings compared to fully correlating all…
Geometrically frustrated spin-chain compounds such as Ca3Co2O6 exhibit extremely slow relaxation under a changing magnetic field. Consequently, both low-temperature laboratory experiments and Monte Carlo simulations have shown peculiar…
Classical Monte Carlo algorithms can theoretically be sped up on a quantum computer by employing amplitude estimation (AE). To realize this, an efficient implementation of state-dependent functions is crucial. We develop a straightforward…
Quantum Tunneling is ubiquitous across different fields, from quantum chemical reactions, and magnetic materials to quantum simulators and quantum computers. While simulating the real-time quantum dynamics of tunneling is infeasible for…
Heavy quarks (charm and bottoms) are one of the few probes which are sensitive to the degrees of freedom of a Quark Gluon Plasma (QGP), which cannot be revealed by lattice gauge calculations in equilibrium. Due to the rapid expansion of the…
Momentum diffusion is a possible mechanism for driving macroscopic quantum systems towards classical behaviour. Experimental tests of this hypothesis rely on a precise estimation of the strength of this diffusion. We show that…
We simulate the heavy quarkonium equilibration through transport in a static and homogeneous quark-gluon plasma (QGP) box within the semi-classical Boltzmann approach incorporating both the leading-order and next-to-leading-order…
We derive exact, universal, closed-form quantum Monte Carlo estimators for finite-temperature energy susceptibility and fidelity susceptibility, applicable to essentially arbitrary Hamiltonians. Combined with recent advancements in Monte…
In this article, we present a method for computing accurate and scalable nuclear forces within the phaseless auxiliary-field quantum Monte Carlo (AFQMC) framework. Our approach leverages automatic differentiation of the energy functional to…
This chapter is devoted to the computation of equilibrium (thermodynamic) properties of quantum systems. In particular, we will be interested in the situation where the interaction between particles is so strong that it cannot be treated as…
Quantum Monte Carlo (QMC) methods can very accurately compute ground state properties of quantum systems. We applied these methods to a system of boson hard spheres to get exact, infinite system size results for the ground state at several…
Atomic scale simulations at finite temperature are an ideal approach to study the thermodynamic properties of magnetic transition metals. However, the development of interatomic potentials explicitly taking into account magnetic variables…
While recent work towards the development of tight-binding and ab-initio algorithms has focused on molecular dynamics, Monte Carlo methods can often lead to better results with relatively little effort. We present here a multi-step Monte…
Characterizing quantum phases-of-matter at finite-temperature is essential for understanding complex materials and large-scale thermodynamic phenomena. Here, we develop algorithmic protocols for simulating quantum thermodynamics on quantum…
This PhD thesis explores the potential of quantum computing to address computational challenges in high-energy physics (HEP). As the Standard Model (SM) leaves key questions unanswered and no signs of new physics have emerged since the…
We present a novel multimessenger approach to extract the effective radial flow of the quark-gluon plasma (QGP) by jointly analyzing thermal photon and dilepton spectra in heavy-ion collisions. A key feature of this method is that it…
By means of the Direct Simulation Monte Carlo method, the Boltzmann equation is numerically solved for a gas of hard spheres enclosed between two parallel plates kept at different temperatures and subject to the action of a gravity field…
In the absence of a fermion sign problem, auxiliary field (or determinantal) quantum Monte Carlo (DQMC) approaches have long been the numerical method of choice for unbiased, large-scale simulations of interacting many-fermion systems. More…
We formulate and test a hybrid fluid-Monte Carlo scheme for the treatment of elastic collisions in gases and plasmas. While our primary focus and demonstrations of applicability are for moderately collisional plasmas, as described by the…