Canonical dynamics: Equilibrium phase-space distributions
Nos\'e has modified Newtonian dynamics so as to reproduce both the canonical and the isothermal-isobaric probability densities in the phase space of an N-body system. He did thi...
Publications
Explore 4,869 academic publications
Showing 12 of
4,869 publications
A smooth particle mesh Ewald method
The previously developed particle mesh Ewald method is reformulated in terms of efficient B-spline interpolation of the structure factors. This reformulation allows a natural ex...
Atherosclerosis — An Inflammatory Disease
Atherosclerosis is an inflammatory disease. Because high plasma concentrations of cholesterol, in particular those of low-density lipoprotein (LDL) cholesterol, are one of the p...
<i>Ab initio</i>molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
We present ab initio quantum-mechanical molecular-dynamics simulations of the liquid-metal--amorphous-semiconductor transition in Ge. Our simulations are based on (a) finite-tem...
Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
Generalized gradient approximations (GGA’s) seek to improve upon the accuracy of the local-spin-density (LSD) approximation in electronic-structure calculations. Perdew and Wang...
Cancer statistics, 2020
Abstract Each year, the American Cancer Society estimates the numbers of new cancer cases and deaths that will occur in the United States and compiles the most recent data on po...
Cancer statistics, 2019
Abstract Each year, the American Cancer Society estimates the numbers of new cancer cases and deaths that will occur in the United States and compiles the most recent data on ca...
Self-interaction correction to density-functional approximations for many-electron systems
The exact density functional for the ground-state energy is strictly self-interaction-free (i.e., orbitals demonstrably do not self-interact), but many approximations to it, inc...
Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis
We assess various approximate forms for the correlation energy per particle of the spin-polarized homogeneous electron gas that have frequently been used in applications of the ...
Autoregressive Conditional Heteroscedasticity with Estimates of the Variance of United Kingdom Inflation
Traditional econometric models assume a constant one-period forecast variance. To generalize this implausible assumption, a new class of stochastic processes called autoregressi...
The Evolution of Cooperation
Cooperation in organisms, whether bacteria or primates, has been a difficulty for evolutionary theory since Darwin. On the assumption that interactions between pairs of individu...
Very high resolution interpolated climate surfaces for global land areas
We developed interpolated climate surfaces for global land areas (excluding Antarctica) at a spatial resolution of 30 arc s (often referred to as 1-km spatial resolution). The c...