相关论文: TC++: First-principles calculation code for solids…
Cause-consequence Diagram (CCD) is widely used as a deductive safety analysis technique for decision-making at the critical-system design stage. This approach models the causes of subsystem failures in a highly-critical system and their…
The purpose of this paper is to introduce Condensed-Matter-Laboratory (CML) application for simulating solids and nanostructures and calculating different properties of them by density functional theory and using Green's function theory in…
We develop an all-electron quantum Monte Carlo (QMC) method for solids that does not rely on pseudopotentials, and use it to construct a primary ultra-high pressure calibration based the equation of state of cubic boron nitride(c-BN). We…
We report the formulation of a new, cost-effective approximation method in the time-dependent optimized coupled-cluster (TD-OCC) framework [T. Sato et al., J. Chem. Phys. 148, 051101 (2018)] for first-principles simulations of multielectron…
The simulated tempering (ST) is an important method to deal with systems whose phase spaces are hard to sample ergodically. However, it uses accepting probabilities weights which often demand involving and time consuming calculations. Here…
In this paper we describe a theoretical framework and algorithms for implementing QCD corrections to top quark decays in the Herwig++ event generator. The dominant corrections, due to soft and collinear emissions, are summed to all orders…
Recent work has deployed linear combinations of unitaries techniques to reduce the cost of fault-tolerant quantum simulations of correlated electron models. Here, we show that one can sometimes improve upon those results with optimized…
The phase-field method has become a useful tool for the simulation of classical metallurgical phase transformations as well as other phenomena related to materials science. The thermodynamic consistency that forms the basis of these…
For almost a century, since Bernal\'s attempts at a molecular theory of liquid structure(Bernal [1]), correlation functions have been the bridge to compare theoretical calculations with experimental measurements in the study of disordered…
We construct a new subsystem code in three dimensions that exhibits single-shot error correction in a user-friendly and transparent way. As this code is a subsystem version of coupled toric codes, we call it the intertwined toric code…
Understanding and predicting the properties of solid-state materials from first-principles has been a great challenge for decades. Owing to the recent advances in quantum technologies, quantum computations offer a promising way to achieve…
Totally self-checking (TSC) circuits are synthesised with a grid of computers running a distributed population based stochastic optimisation algorithm. The presented method is the first to automatically synthesise TSC circuits from…
We report a complete implementation of the coupled-cluster method with single, double, and triple excitations (CCSDT) where tensor decompositions are used to reduce its scaling and overall computational costs. For the decomposition of the…
A new computational method for finite-temperature properties of strongly correlated electrons is proposed by extending the variational Monte Carlo method originally developed for the ground state. The method is based on the path integral in…
Time-periodic form or expression is a ubiquitous natural and man-made phenomenon observable in all the scientific and engineering disciplines. In this article, we propose a theory of periodic sequence (TPS), which can be formulated as a…
The unitary coupled cluster (UCC) approximation is one of the more promising wave-function ans\"atze for electronic structure calculations on quantum computers via the variational quantum eigensolver algorithm. However, for large systems…
Quantum--Mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those…
equilibrium-c (eqc) is a program for computing the composition of gas mixtures in chemical equilibrium. In typical usage, the program is given a known thermodynamic state, such as fixed temperature and pressure, as well as an initial…
A visual programming language uses pictorial tools such as diagrams to represent its structural units and control stream. It is useful for enhancing understanding, maintenance, verification, testing, and parallelism. This paper proposes a…
We present a modular user-oriented simulation toolbox for studying highharmonic generation in gases. The first release consists of the computational pipeline to 1) compute the unidirectional IR-pulse propagation incylindrical symmetry, 2)…