Related papers: Overcoming the Memory Bottleneck in Auxiliary Fiel…
We propose an algorithm for accurate, systematic and scalable computation of interatomic forces within the auxiliary-field Quantum Monte Carlo (AFQMC) method. The algorithm relies on the Hellman-Fenyman theorem, and incorporates Pulay…
Compositional implicit surface representations model scenes as collections of objects, each encoded by a Signed Distance Field (SDF). A fundamental limitation of this approach is that multiple SDFs can produce geometries that…
Iso-surface extraction from an implicit field is a fundamental process in various applications of computer vision and graphics. When dealing with geometric shapes with complicated geometric details, many existing algorithms suffer from high…
Quantum Monte Carlo (QMC) methods are some of the most accurate methods for simulating correlated electronic systems. We investigate the compatibility, strengths and weaknesses of two such methods, namely, diffusion Monte Carlo (DMC) and…
The iterative Quasi-Monte Carlo (iQMC) method is a recently proposed method for multigroup neutron transport simulations. iQMC can be viewed as a hybrid between deterministic iterative techniques, Monte Carlo simulation, and Quasi-Monte…
Affine Frequency Division Multiplexing (AFDM) has been proposed as an effective waveform for achieving the full diversity of doubly-dispersive (delay-Doppler) channels. While this property is closely related to range and velocity estimation…
We explore different ways of incorporating accurate trial wave functions into free projection auxiliary field quantum Monte Carlo (fp-AFQMC). Trial states employed include coupled cluster singles and doubles, multi-Slater, and symmetry…
This paper demonstrates that the results of a Monte Carlo simulation of a diluted 2D Ising antiferromagnetic system corresponds with the phase diagram for non conventional superconductors. An energy gap of this system is defined. We also…
The multilevel Monte Carlo (MLMC) method has proven to be an effective variance-reduction statistical method for Uncertainty quantification in PDE models. It combines approximations at different levels of accuracy using a hierarchy of…
The equilibrium phase behavior of microphase-forming systems is notoriously difficult to obtain because of the extended metastability of their modulated phases. In this paper we present a systematic simulation methodology for studying…
In this work, we report, for the first time, an implementation of fermionic auxiliary-field quantum Monte Carlo (AFQMC) using matrix product state (MPS) trial wavefunctions, dubbed MPS-AFQMC. Calculating overlaps between an MPS trial and…
Understanding interlayer and intralayer coupling in two-dimensional layered materials (2DLMs) has fundamental and technological importance for their large-scale production, engineering heterostructures, and development of flexible and…
The auxiliary field diffusion Monte Carlo method uses imaginary-time projection techniques to accurately solve the ground-state wave function of atomic nuclei and infinite nuclear matter. In this work, we present a novel representation of…
We present a systematic downfolding many-body approach for extended systems. Many-body calculations operate on a simpler Hamiltonian which retains material-specific properties. The Hamiltonian is systematically improvable and allows one to…
Chemical accuracy is difficult to achieve for systems with transition metal atoms. Third row transition metal atoms are particularly challenging due to strong electron-electron correlation in localized d-orbitals. The Cr2 molecule is an…
We introduce methodologies for highly scalable quantum Monte Carlo simulations of electron-phonon models, and report benchmark results for the Holstein model on the square lattice. The determinant quantum Monte Carlo (DQMC) method is a…
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…
Despite the numerous uses of semidefinite programming (SDP) and its universal solvability via interior point methods (IPMs), it is rarely applied to practical large-scale problems. This mainly owes to the computational cost of IPMs that…
Efficient modeling of dispersive materials via time-domain simulations of the Maxwell equations relies on the technique of auxiliary differential equations. In this approach, a material's frequency-dependent permittivity is represented via…
The Auxiliary Field Diffusion Monte Carlo method has been applied to simulate droplets of 7 and 8 neutrons. Results for realistic nucleon-nucleon interactions, which include tensor, spin--orbit and three--body forces, plus a standard…