Related papers: TC++: First-principles calculation code for solids…
Recent disagreement between state-of-the-art quantum chemical methods, coupled cluster with single, double and perturbative triples excitations and fixed-node diffusion Monte Carlo, calls for systematic examination of possible sources of…
We describe CPMC-Lab, a Matlab program for the constrained-path and phaseless auxiliary-field Monte Carlo methods. These methods have allowed applications ranging from the study of strongly correlated models, such as the Hubbard model, to…
Variational methods are used to calculate structural and thermodynamical properties of a titrating polyelectrolyte in a discrete representation. The Coulomb interactions are emulated by harmonic repulsive forces, the force constants being…
We present the TRIQS/DFTTools package, an application based on the TRIQS library that connects this toolbox to realistic materials calculations based on density functional theory (DFT). In particular, TRIQS/DFTTools together with TRIQS…
Discrete vortex, formed by a one-dimensional (1D) ring array of lasers, contains high output power as compared to a conventional continuous vortex, therefore, has attracted considerable interest due to widespread applications in various…
We consider iterative methods for solving linear ill-posed problems with compact operator and right-hand side only available via noise-polluted measurements. Conjugate gradients (CG) applied to the normal equations with an appropriate…
Although the classical density functional theory (DFT) of inhomogeneous fluids was formulated more than four decades ago, its application to broken symmetry phases of molecular systems remained a challenge. Approximate free energy…
We demonstrate the accurate calculation of entropies and free energies for a variety of liquid metals using an extension of the two phase thermodynamic (2PT) model based on a decomposition of the velocity autocorrelation function into…
A highly anticipated use of quantum computers is the simulation of complex quantum systems including molecules and other many-body systems. One promising method involves directly applying a linear combination of unitaries (LCU) to…
We discuss the theory and implementation of the finite temperature coupled cluster singles and doubles (FT-CCSD) method including the equations necessary for an efficient implementation of response properties. Numerical aspects of the…
We present both, theory and an algorithm for solving time-harmonic wave problems in a general setting. The time-harmonic solutions will be achieved by computing time-periodic solutions of the original wave equations. Thus, an exact…
Lattice QCD calculations require significant computational effort, with the dominant fraction of resources typically spent in the numerical inversion of the Dirac operator. One of the simplest methods to solve such large and sparse linear…
Highly flexible Jastrow factors have found significant use in stochastic electronic structure methods such as variational Monte Carlo (VMC) and diffusion Monte Carlo, as well as in quantum chemical transcorrelated (TC) approaches, which…
As there is no quantum error correction code with universal set of transversal gates, several approaches have been proposed which, in combination of transversal gates, make universal fault-tolerant quantum computation possible. Magic state…
We propose a cut-free cyclic system for Transitive Closure Logic (TCL) based on a form of hypersequents, suitable for automated reasoning via proof search. We show that previously proposed sequent systems are cut-free incomplete for basic…
We present a framework for efficiently performing Monte Carlo wave-function simulations in cavity QED with moving particles. It relies heavily on the object-oriented programming paradigm as realised in C++, and is extensible and applicable…
We propose a new method to compute the free energy or enthalpy of fluids or disordered solids by computer simulation . The main idea is to construct a reference system by freezing one representative configuration, and then carry out a…
First-principles computations are the driving force behind numerous discoveries of hydride-based superconductors, mostly at high pressures, during the last decade. Machine-learning (ML) approaches can further accelerate the future…
We introduce a high-level graphical framework for designing and analysing quantum error correcting codes, centred on what we term the coherent parity check (CPC). The graphical formulation is based on the diagrammatic tools of the…
Advances in machine learning have led to the development of foundation models for atomistic materials chemistry, enabling quantum-accurate descriptions of interatomic forces across chemically diverse compounds at reduced computational cost.…